CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109119_s0_t0 (9771)

Formula C₃₀H₄₉NO₃

MW 471.72

InChIKey YAERKPJXSZHFQI-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.29

logP 7.6387

PSA 69.89

MR 140.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.87556

PM7_Total_Energy_ev -5419.31742

PM7_Electronic_Energy_ev -61670.94661

PM7_Dipole_Debye 3.21486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev 0.944

PM7_COSMO_Area_square_ang 447.81

PM7_COSMO_Volue_cubic_ang 618.72

PM7_Electron_Affinity_ev -0.944

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 10.55

PM7_Global_Hardness_ev 5.275

PM7_Global_Softness_ev 0.1895734597156398

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.31875

PM7_Electrophilicity_ev 1.7779678672985781

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{S},5~{b}~{S},7~{a}~{S},9~{E},11~{a}~{S},11~{b}~{S},13~{a}~{S},13~{b}~{R})-9-hydroxyimino-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-2,3,4,5,6,7,7~{a},10,11,11~{b},12,13,13~{a},13~{b}-tetradecahydro-1~{H}-cyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES C1(=NO)CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC5(C4C(CC5)C(C)C)C(=O)O)C)C)C

Canonical_SMILES O/N=C/1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)O)C)C

InChI 1/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-22,24,34H,8-17H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-22,24,34H,8-17H2,1-7H3,(H,32,33)/b31-23+/t19-,20-,21+,22-,24+,27+,28-,29-,30+/m0/s1

AuxInfo 1/1/N:28,29,23,24,25,26,27,5,6,8,7,3,4,11,9,12,10,30,17,13,14,15,1,16,2,18,20,21,22,19,31,32,33,34/E:(1,2)(3,4)(32,33)/F:28,29,23,24,25,26,27,5,6,8,7,3,4,11,9,12,10,30,17,13,14,15,1,16,2,18,20,21,22,19,31,33,32,34/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s8;;s7;s10;s5;s7;s6;s13;s8s16;s1s14;s2s9s10s16;s4s14s15;s12s13;s11s15s21;s18;s18;s20;s21;s22;;;s17s28s29;w1;d2;s2;s31;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s33;s34;/rC:;5.7404,-5.3791,0;-.5,-.866,0;0,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;2.5,-.866,0;3.5,-6.735,0;4.309,-6.1472,0;4.5,-4.3301,0;3,-1.7321,0;4,-3.4641,0;2.5,-4.3301,0;1.5,-.866,0;1.5,-2.5981,0;3,-5.1962,0;2.691,-6.1472,0;1,0,0;4,-5.1962,0;1,-1.7321,0;3,-3.4641,0;2.5,-2.5981,0;.8264,.9848,0;2.6445,.5985,0;.5,-.866,0;3.5,-4.3301,0;2,-1.7321,0;.95,-7.1628,0;1.316,-8.5288,0;1.816,-7.6628,0;-.875,1.5155,0;6.1471,-6.2926,0;6.3282,-4.5701,0;-1.875,1.5155,0;-.883,-1.1874,0;-.883,-.5446,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.5868,-4.8225,0;1.0302,-4.5011,0;.617,-3.7855,0;.617,-3.1427,0;2.4132,-.3736,0;2.9698,-.695,0;3.8346,-7.1066,0;3.1654,-7.1066,0;4.7658,-5.9438,0;4.559,-6.5802,0;4.883,-4.0087,0;4.883,-4.6515,0;3.383,-1.4107,0;3.383,-2.0534,0;3.9132,-2.9717,0;4.4698,-3.2931,0;2.25,-3.8971,0;1.25,-1.299,0;1.75,-3.0311,0;2.5027,-5.2484,0;2.2342,-5.9438,0;.3339,.898,0;1.3188,1.0716,0;.7395,1.4772,0;2.8155,.1287,0;2.4735,1.0684,0;3.1143,.7695,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;1.567,-1.9821,0;2.433,-1.4821,0;1.75,-1.299,0;.7,-7.5958,0;1.2,-6.7297,0;.5169,-6.9128,0;1.749,-8.7788,0;.883,-8.2788,0;1.066,-8.9618,0;2.249,-7.9128,0;6.8255,-4.6223,0;-2.125,1.9486,0;

Duplicates CHEMBL109119_s0_t0;CHEMBL296418_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t0.sdf

Formula	C₃₀H₄₉NO₃
MW	471.72
InChIKey	YAERKPJXSZHFQI-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.29
logP	7.6387
PSA	69.89
MR	140.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.87556
PM7_Total_Energy_ev	-5419.31742
PM7_Electronic_Energy_ev	-61670.94661
PM7_Dipole_Debye	3.21486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	0.944
PM7_COSMO_Area_square_ang	447.81
PM7_COSMO_Volue_cubic_ang	618.72
PM7_Electron_Affinity_ev	-0.944
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	10.55
PM7_Global_Hardness_ev	5.275
PM7_Global_Softness_ev	0.1895734597156398
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.31875
PM7_Electrophilicity_ev	1.7779678672985781
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{S},5~{b}~{S},7~{a}~{S},9~{E},11~{a}~{S},11~{b}~{S},13~{a}~{S},13~{b}~{R})-9-hydroxyimino-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-2,3,4,5,6,7,7~{a},10,11,11~{b},12,13,13~{a},13~{b}-tetradecahydro-1~{H}-cyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	C1(=NO)CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC5(C4C(CC5)C(C)C)C(=O)O)C)C)C
Canonical_SMILES	O/N=C/1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)O)C)C
InChI	1/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-22,24,34H,8-17H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-22,24,34H,8-17H2,1-7H3,(H,32,33)/b31-23+/t19-,20-,21+,22-,24+,27+,28-,29-,30+/m0/s1
AuxInfo	1/1/N:28,29,23,24,25,26,27,5,6,8,7,3,4,11,9,12,10,30,17,13,14,15,1,16,2,18,20,21,22,19,31,32,33,34/E:(1,2)(3,4)(32,33)/F:28,29,23,24,25,26,27,5,6,8,7,3,4,11,9,12,10,30,17,13,14,15,1,16,2,18,20,21,22,19,31,33,32,34/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s8;;s7;s10;s5;s7;s6;s13;s8s16;s1s14;s2s9s10s16;s4s14s15;s12s13;s11s15s21;s18;s18;s20;s21;s22;;;s17s28s29;w1;d2;s2;s31;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s33;s34;/rC:;5.7404,-5.3791,0;-.5,-.866,0;0,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;2.5,-.866,0;3.5,-6.735,0;4.309,-6.1472,0;4.5,-4.3301,0;3,-1.7321,0;4,-3.4641,0;2.5,-4.3301,0;1.5,-.866,0;1.5,-2.5981,0;3,-5.1962,0;2.691,-6.1472,0;1,0,0;4,-5.1962,0;1,-1.7321,0;3,-3.4641,0;2.5,-2.5981,0;.8264,.9848,0;2.6445,.5985,0;.5,-.866,0;3.5,-4.3301,0;2,-1.7321,0;.95,-7.1628,0;1.316,-8.5288,0;1.816,-7.6628,0;-.875,1.5155,0;6.1471,-6.2926,0;6.3282,-4.5701,0;-1.875,1.5155,0;-.883,-1.1874,0;-.883,-.5446,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.5868,-4.8225,0;1.0302,-4.5011,0;.617,-3.7855,0;.617,-3.1427,0;2.4132,-.3736,0;2.9698,-.695,0;3.8346,-7.1066,0;3.1654,-7.1066,0;4.7658,-5.9438,0;4.559,-6.5802,0;4.883,-4.0087,0;4.883,-4.6515,0;3.383,-1.4107,0;3.383,-2.0534,0;3.9132,-2.9717,0;4.4698,-3.2931,0;2.25,-3.8971,0;1.25,-1.299,0;1.75,-3.0311,0;2.5027,-5.2484,0;2.2342,-5.9438,0;.3339,.898,0;1.3188,1.0716,0;.7395,1.4772,0;2.8155,.1287,0;2.4735,1.0684,0;3.1143,.7695,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;1.567,-1.9821,0;2.433,-1.4821,0;1.75,-1.299,0;.7,-7.5958,0;1.2,-6.7297,0;.5169,-6.9128,0;1.749,-8.7788,0;.883,-8.2788,0;1.066,-8.9618,0;2.249,-7.9128,0;6.8255,-4.6223,0;-2.125,1.9486,0;
Duplicates	CHEMBL109119_s0_t0;CHEMBL296418_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t0.sdf