CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192646 (2535055)

Formula C₄₈H₆₅NO₁₁

MW 832.04

InChIKey XZZLRSGOWHRECW-FMJYLHAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 131

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 12

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.29

logP 8.3451

PSA 164.5

MR 225.495

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.05512

PM7_Total_Energy_ev -10208.52528

PM7_Electronic_Energy_ev -142583.3844

PM7_Dipole_Debye 5.34268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -1.633

PM7_COSMO_Area_square_ang 682.31

PM7_COSMO_Volue_cubic_ang 1042.03

PM7_Electron_Affinity_ev 1.633

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.669

PM7_Electronigativity_ev 5.669

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.9813628592666004

OPENEYE_Name (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-8-(acetoxymethyl)-1-isopropenyl-9-[5-[(5-methoxy-1-methyl-4,7-dioxo-indol-3-yl)methoxy]-5-oxo-pentanoyl]oxy-5~{a},5~{b},8,11~{a}-tetramethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES c1c(c2c(n1C)C(=O)C=C(C2=O)OC)COC(=O)CCCC(=O)OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)COC(=O)C)C)C)C(=O)O)C(=C)C)C

Canonical_SMILES COC1=CC(=O)c2c(C1=O)c(COC(=O)CCCC(=O)O[C@H]1CC[C@]3([C@H]([C@]1(C)COC(=O)C)CC[C@@]1([C@@H]3CC[C@H]3[C@@]1(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)C)C)cn2C

InChI 1/C48H65NO11/c1-27(2)30-15-20-48(43(55)56)22-21-46(6)31(40(30)48)13-14-35-44(4)18-17-36(45(5,26-59-28(3)50)34(44)16-19-47(35,46)7)60-38(53)12-10-11-37(52)58-25-29-24-49(8)41-32(51)23-33(57-9)42(54)39(29)41/h23-24,30-31,34-36,40H,1,10-22,25-26H2,2-9H3,(H,55,56)/f/h55H

InChI_3D 1S/C48H65NO11/c1-27(2)30-15-20-48(43(55)56)22-21-46(6)31(40(30)48)13-14-35-44(4)18-17-36(45(5,26-59-28(3)50)34(44)16-19-47(35,46)7)60-38(53)12-10-11-37(52)58-25-29-24-49(8)41-32(51)23-33(57-9)42(54)39(29)41/h23-24,30-31,34-36,40H,1,10-22,25-26H2,2-9H3,(H,55,56)/t30-,31+,34+,35+,36-,40+,44-,45-,46+,47+,48-/m0/s1

AuxInfo 1/1/N:9,36,37,39,41,38,40,42,43,48,46,45,16,17,15,18,19,23,22,20,24,21,5,1,44,47,10,12,3,25,26,7,8,28,27,30,14,13,2,29,4,6,11,33,35,32,34,31,49,53,51,55,54,50,52,56,57,59,60,58/E:(55,56)/F:9,36,37,39,41,38,40,42,43,48,46,45,16,17,15,18,19,23,22,20,24,21,5,1,44,47,10,12,3,25,26,7,8,28,27,30,14,13,2,29,4,6,11,33,35,32,34,31,49,53,51,55,54,50,56,52,57,59,60,58/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;s16;;;s15;;s18;s19;s21;s10s15;s16;s17;s18;s25s26;s19;s11s20s21s29;s24s26;s23s27s28;s22s27s32;s28s30;s10;s12;s32;s33;s34;s35;;;s3;s13;s14;s35;s45s46;s1s4s42;d6;d7;d11;d12;d13;d14;s11;s8s43;s13s30;s14s44;s12s47;s1;s5;s9;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s56;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;13.8734,7.264,0;13.3435,6.416,0;16.8336,4.6588,0;14.5969,-2.5719,0;8.5012,-.3879,0;4.697,-1.6238,0;14.642,6.0922,0;12.5591,3.7587,0;12.0292,2.9107,0;13.4375,.2618,0;10.4393,.3666,0;15.43,5.4765,0;15.5573,3.6539,0;13.9674,1.1098,0;10.9693,1.2146,0;15.0273,2.8058,0;13.8129,5.533,0;13.5585,3.7238,0;12.4986,2.0277,0;12.4381,.2967,0;14.0885,4.5718,0;10.9087,-.5164,0;15.0879,4.5368,0;14.028,2.8408,0;11.9686,1.1797,0;13.498,1.9928,0;11.9081,-.5513,0;12.3441,6.451,0;15.5241,-2.9465,0;13.0286,2.8757,0;11.4387,.3317,0;12.968,1.1447,0;11.5442,-2.263,0;3.0028,2.268,0;-.8639,-1.5013,0;3.0028,-1.2636,0;7.5502,-.6969,0;5.648,-1.3148,0;13.5307,-1.2069,0;6.5991,-1.0058,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;17.272,5.5576,0;13.8089,-3.1875,0;8.7092,.5902,0;4.489,-2.6019,0;17.3928,3.8297,0;-.8653,-.5013,0;9.2444,-1.0571,0;3.9538,-.9546,0;14.4578,-1.5816,0;3.7858,.5023,0;-.4337,1.2545,0;13.6387,7.7055,0;14.3731,7.2466,0;14.9893,6.4519,0;14.3206,6.4752,0;12.6631,4.2478,0;12.0956,3.946,0;11.6576,3.2453,0;11.6352,2.6029,0;13.3335,-.2273,0;13.901,.0744,0;10.0677,.7012,0;10.0453,.0588,0;15.8793,5.2573,0;15.6949,5.9005,0;15.9289,3.3193,0;15.9513,3.9617,0;14.339,.7752,0;14.3614,1.4176,0;11.0732,1.7037,0;10.5057,1.402,0;14.9234,2.3168,0;15.4909,2.6185,0;13.3493,5.3458,0;14.0582,3.7063,0;11.9989,2.0452,0;11.9384,.3142,0;13.5934,4.6414,0;10.9783,-1.0115,0;12.3266,5.9513,0;12.3616,6.9507,0;11.8444,6.4684,0;15.3368,-3.4101,0;15.7114,-2.4829,0;15.9877,-3.1339,0;13.0111,2.376,0;13.046,3.3754,0;12.5289,2.8932,0;11.0147,.5966,0;11.8627,.0667,0;11.1737,-.0923,0;12.544,1.4097,0;13.392,.8798,0;12.7031,.7207,0;11.0551,-2.1591,0;12.0332,-2.367,0;11.4402,-2.7521,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.1573,-1.7391,0;2.5272,-1.4181,0;7.3957,-.2213,0;7.7047,-1.1724,0;5.4935,-.8393,0;5.8025,-1.7903,0;13.3433,-1.6705,0;13.718,-.7434,0;6.4446,-.5303,0;6.7536,-1.4814,0;17.8916,3.8646,0;

Duplicates CHEMBL5192646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192646.sdf

Formula	C₄₈H₆₅NO₁₁
MW	832.04
InChIKey	XZZLRSGOWHRECW-FMJYLHAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	131
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	12
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.29
logP	8.3451
PSA	164.5
MR	225.495
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.05512
PM7_Total_Energy_ev	-10208.52528
PM7_Electronic_Energy_ev	-142583.3844
PM7_Dipole_Debye	5.34268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-1.633
PM7_COSMO_Area_square_ang	682.31
PM7_COSMO_Volue_cubic_ang	1042.03
PM7_Electron_Affinity_ev	1.633
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.669
PM7_Electronigativity_ev	5.669
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.9813628592666004
OPENEYE_Name	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-8-(acetoxymethyl)-1-isopropenyl-9-[5-[(5-methoxy-1-methyl-4,7-dioxo-indol-3-yl)methoxy]-5-oxo-pentanoyl]oxy-5~{a},5~{b},8,11~{a}-tetramethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	c1c(c2c(n1C)C(=O)C=C(C2=O)OC)COC(=O)CCCC(=O)OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)COC(=O)C)C)C)C(=O)O)C(=C)C)C
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)c(COC(=O)CCCC(=O)O[C@H]1CC[C@]3([C@H]([C@]1(C)COC(=O)C)CC[C@@]1([C@@H]3CC[C@H]3[C@@]1(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)C)C)cn2C
InChI	1/C48H65NO11/c1-27(2)30-15-20-48(43(55)56)22-21-46(6)31(40(30)48)13-14-35-44(4)18-17-36(45(5,26-59-28(3)50)34(44)16-19-47(35,46)7)60-38(53)12-10-11-37(52)58-25-29-24-49(8)41-32(51)23-33(57-9)42(54)39(29)41/h23-24,30-31,34-36,40H,1,10-22,25-26H2,2-9H3,(H,55,56)/f/h55H
InChI_3D	1S/C48H65NO11/c1-27(2)30-15-20-48(43(55)56)22-21-46(6)31(40(30)48)13-14-35-44(4)18-17-36(45(5,26-59-28(3)50)34(44)16-19-47(35,46)7)60-38(53)12-10-11-37(52)58-25-29-24-49(8)41-32(51)23-33(57-9)42(54)39(29)41/h23-24,30-31,34-36,40H,1,10-22,25-26H2,2-9H3,(H,55,56)/t30-,31+,34+,35+,36-,40+,44-,45-,46+,47+,48-/m0/s1
AuxInfo	1/1/N:9,36,37,39,41,38,40,42,43,48,46,45,16,17,15,18,19,23,22,20,24,21,5,1,44,47,10,12,3,25,26,7,8,28,27,30,14,13,2,29,4,6,11,33,35,32,34,31,49,53,51,55,54,50,52,56,57,59,60,58/E:(55,56)/F:9,36,37,39,41,38,40,42,43,48,46,45,16,17,15,18,19,23,22,20,24,21,5,1,44,47,10,12,3,25,26,7,8,28,27,30,14,13,2,29,4,6,11,33,35,32,34,31,49,53,51,55,54,50,56,52,57,59,60,58/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;s16;;;s15;;s18;s19;s21;s10s15;s16;s17;s18;s25s26;s19;s11s20s21s29;s24s26;s23s27s28;s22s27s32;s28s30;s10;s12;s32;s33;s34;s35;;;s3;s13;s14;s35;s45s46;s1s4s42;d6;d7;d11;d12;d13;d14;s11;s8s43;s13s30;s14s44;s12s47;s1;s5;s9;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s56;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;13.8734,7.264,0;13.3435,6.416,0;16.8336,4.6588,0;14.5969,-2.5719,0;8.5012,-.3879,0;4.697,-1.6238,0;14.642,6.0922,0;12.5591,3.7587,0;12.0292,2.9107,0;13.4375,.2618,0;10.4393,.3666,0;15.43,5.4765,0;15.5573,3.6539,0;13.9674,1.1098,0;10.9693,1.2146,0;15.0273,2.8058,0;13.8129,5.533,0;13.5585,3.7238,0;12.4986,2.0277,0;12.4381,.2967,0;14.0885,4.5718,0;10.9087,-.5164,0;15.0879,4.5368,0;14.028,2.8408,0;11.9686,1.1797,0;13.498,1.9928,0;11.9081,-.5513,0;12.3441,6.451,0;15.5241,-2.9465,0;13.0286,2.8757,0;11.4387,.3317,0;12.968,1.1447,0;11.5442,-2.263,0;3.0028,2.268,0;-.8639,-1.5013,0;3.0028,-1.2636,0;7.5502,-.6969,0;5.648,-1.3148,0;13.5307,-1.2069,0;6.5991,-1.0058,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;17.272,5.5576,0;13.8089,-3.1875,0;8.7092,.5902,0;4.489,-2.6019,0;17.3928,3.8297,0;-.8653,-.5013,0;9.2444,-1.0571,0;3.9538,-.9546,0;14.4578,-1.5816,0;3.7858,.5023,0;-.4337,1.2545,0;13.6387,7.7055,0;14.3731,7.2466,0;14.9893,6.4519,0;14.3206,6.4752,0;12.6631,4.2478,0;12.0956,3.946,0;11.6576,3.2453,0;11.6352,2.6029,0;13.3335,-.2273,0;13.901,.0744,0;10.0677,.7012,0;10.0453,.0588,0;15.8793,5.2573,0;15.6949,5.9005,0;15.9289,3.3193,0;15.9513,3.9617,0;14.339,.7752,0;14.3614,1.4176,0;11.0732,1.7037,0;10.5057,1.402,0;14.9234,2.3168,0;15.4909,2.6185,0;13.3493,5.3458,0;14.0582,3.7063,0;11.9989,2.0452,0;11.9384,.3142,0;13.5934,4.6414,0;10.9783,-1.0115,0;12.3266,5.9513,0;12.3616,6.9507,0;11.8444,6.4684,0;15.3368,-3.4101,0;15.7114,-2.4829,0;15.9877,-3.1339,0;13.0111,2.376,0;13.046,3.3754,0;12.5289,2.8932,0;11.0147,.5966,0;11.8627,.0667,0;11.1737,-.0923,0;12.544,1.4097,0;13.392,.8798,0;12.7031,.7207,0;11.0551,-2.1591,0;12.0332,-2.367,0;11.4402,-2.7521,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.1573,-1.7391,0;2.5272,-1.4181,0;7.3957,-.2213,0;7.7047,-1.1724,0;5.4935,-.8393,0;5.8025,-1.7903,0;13.3433,-1.6705,0;13.718,-.7434,0;6.4446,-.5303,0;6.7536,-1.4814,0;17.8916,3.8646,0;
Duplicates	CHEMBL5192646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192646.sdf