CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186588_t0 (2528443)

Formula C₄₀H₆₅O₉P

MW 720.92

InChIKey GZIXKJXANBGNSI-YUWAKPQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.37

logP 9.3875

PSA 146.24

MR 197.452

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.32322

PM7_Total_Energy_ev -8628.37405

PM7_Electronic_Energy_ev -109733.37574

PM7_Dipole_Debye 4.20484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 644.92

PM7_COSMO_Volue_cubic_ang 912.52

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 2.1792035560344827

OPENEYE_Name (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-(3-carboxy-3-methyl-butanoyl)oxy-1-[1-(diethoxyphosphorylmethyl)vinyl]-5~{a},5~{b},8,8,11~{a}-pentamethyl-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 C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C(=O)O)(C)C)C)C(=O)O)CP(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)CC(C(=O)O)(C)C)C(=O)O)OCC

InChI 1/C40H65O9P/c1-11-47-50(46,48-12-2)24-25(3)26-15-20-40(34(44)45)22-21-38(9)27(32(26)40)13-14-29-37(8)18-17-30(49-31(41)23-35(4,5)33(42)43)36(6,7)28(37)16-19-39(29,38)10/h26-30,32H,3,11-24H2,1-2,4-10H3,(H,42,43)(H,44,45)/f/h42,44H

InChI_3D 1S/C40H65O9P/c1-11-47-50(46,48-12-2)24-25(3)26-15-20-40(34(44)45)22-21-38(9)27(32(26)40)13-14-29-37(8)18-17-30(49-31(41)23-35(4,5)33(42)43)36(6,7)28(37)16-19-39(29,38)10/h26-30,32H,3,11-24H2,1-2,4-10H3,(H,42,43)(H,44,45)/t26-,27+,28-,29+,30-,32+,37-,38+,39+,40-/m0/s1

AuxInfo 1/1/N:32,33,1,34,35,30,31,28,27,29,38,39,7,8,6,9,10,14,13,11,15,12,37,36,2,16,17,19,18,21,4,20,5,3,40,26,24,23,25,22,42,43,46,41,45,44,48,49,47,50/E:(1,2)(4,5)(6,7)(11,12)(42,43)(44,45)(47,48)/F:32,33,1,34,35,30,31,28,27,29,38,39,7,8,6,9,10,14,13,11,15,12,37,36,2,16,17,19,18,21,4,20,5,3,40,26,24,23,25,22,42,46,43,45,41,44,48,49,47,50/E:(1,2)(4,5)(6,7)(11,12)(47,48)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s7;;;s6;;s9;s10;s12;s2s6;s7;s8;s9;s16s17;s10;s3s11s12s20;s15s17;s14s18s19;s13s18s23;s19s21;s23;s24;s25;s26;s26;;;;;s2;s4;s32;s33;s5s34s35s37;d3;d4;d5;;s3;s5;s4s21;s38;s39;s36d44s48s49;s1;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s45;s46;/rC:;1,0,0;.6405,3.891,0;10.4494,.8263,0;12.7475,-1.102,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;6.6691,.7431,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;-.5981,-3.2321,0;3.5,-4.3301,0;11.3387,-1.2253,0;12.6243,.3068,0;1.5,-.866,0;11.2154,.1835,0;.2679,-2.7321,0;3,-3.4641,0;11.9815,-.4593,0;-.354,3.7864,0;10.623,1.8111,0;12.5739,-2.0869,0;2.866,-1.2321,0;1.0472,4.8045,0;13.6872,-.76,0;9.5097,.4843,0;1.134,-2.2321,0;2.5,-2.5981,0;2,-1.7321,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;2.256,3.8336,0;1.6993,3.5122,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;-.3481,-3.6651,0;-.8481,-2.799,0;-1.0311,-3.4821,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;11.7217,-1.5467,0;10.9557,-.9039,0;11.0173,-1.6083,0;13.0073,-.0146,0;12.2413,.6282,0;12.9457,.6898,0;1.933,-.616,0;1.067,-1.116,0;11.5368,.5665,0;10.8941,-.1995,0;.0179,-2.299,0;.5179,-3.1651,0;2.567,-3.7141,0;3.433,-3.2141,0;.7534,5.209,0;14.0703,-1.0814,0;

Duplicates CHEMBL5186588_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t0.sdf

Formula	C₄₀H₆₅O₉P
MW	720.92
InChIKey	GZIXKJXANBGNSI-YUWAKPQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.37
logP	9.3875
PSA	146.24
MR	197.452
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.32322
PM7_Total_Energy_ev	-8628.37405
PM7_Electronic_Energy_ev	-109733.37574
PM7_Dipole_Debye	4.20484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	644.92
PM7_COSMO_Volue_cubic_ang	912.52
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	2.1792035560344827
OPENEYE_Name	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-(3-carboxy-3-methyl-butanoyl)oxy-1-[1-(diethoxyphosphorylmethyl)vinyl]-5~{a},5~{b},8,8,11~{a}-pentamethyl-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	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C(=O)O)(C)C)C)C(=O)O)CP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)CC(C(=O)O)(C)C)C(=O)O)OCC
InChI	1/C40H65O9P/c1-11-47-50(46,48-12-2)24-25(3)26-15-20-40(34(44)45)22-21-38(9)27(32(26)40)13-14-29-37(8)18-17-30(49-31(41)23-35(4,5)33(42)43)36(6,7)28(37)16-19-39(29,38)10/h26-30,32H,3,11-24H2,1-2,4-10H3,(H,42,43)(H,44,45)/f/h42,44H
InChI_3D	1S/C40H65O9P/c1-11-47-50(46,48-12-2)24-25(3)26-15-20-40(34(44)45)22-21-38(9)27(32(26)40)13-14-29-37(8)18-17-30(49-31(41)23-35(4,5)33(42)43)36(6,7)28(37)16-19-39(29,38)10/h26-30,32H,3,11-24H2,1-2,4-10H3,(H,42,43)(H,44,45)/t26-,27+,28-,29+,30-,32+,37-,38+,39+,40-/m0/s1
AuxInfo	1/1/N:32,33,1,34,35,30,31,28,27,29,38,39,7,8,6,9,10,14,13,11,15,12,37,36,2,16,17,19,18,21,4,20,5,3,40,26,24,23,25,22,42,43,46,41,45,44,48,49,47,50/E:(1,2)(4,5)(6,7)(11,12)(42,43)(44,45)(47,48)/F:32,33,1,34,35,30,31,28,27,29,38,39,7,8,6,9,10,14,13,11,15,12,37,36,2,16,17,19,18,21,4,20,5,3,40,26,24,23,25,22,42,46,43,45,41,44,48,49,47,50/E:(1,2)(4,5)(6,7)(11,12)(47,48)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s7;;;s6;;s9;s10;s12;s2s6;s7;s8;s9;s16s17;s10;s3s11s12s20;s15s17;s14s18s19;s13s18s23;s19s21;s23;s24;s25;s26;s26;;;;;s2;s4;s32;s33;s5s34s35s37;d3;d4;d5;;s3;s5;s4s21;s38;s39;s36d44s48s49;s1;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s45;s46;/rC:;1,0,0;.6405,3.891,0;10.4494,.8263,0;12.7475,-1.102,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;6.6691,.7431,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;-.5981,-3.2321,0;3.5,-4.3301,0;11.3387,-1.2253,0;12.6243,.3068,0;1.5,-.866,0;11.2154,.1835,0;.2679,-2.7321,0;3,-3.4641,0;11.9815,-.4593,0;-.354,3.7864,0;10.623,1.8111,0;12.5739,-2.0869,0;2.866,-1.2321,0;1.0472,4.8045,0;13.6872,-.76,0;9.5097,.4843,0;1.134,-2.2321,0;2.5,-2.5981,0;2,-1.7321,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;2.256,3.8336,0;1.6993,3.5122,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;-.3481,-3.6651,0;-.8481,-2.799,0;-1.0311,-3.4821,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;11.7217,-1.5467,0;10.9557,-.9039,0;11.0173,-1.6083,0;13.0073,-.0146,0;12.2413,.6282,0;12.9457,.6898,0;1.933,-.616,0;1.067,-1.116,0;11.5368,.5665,0;10.8941,-.1995,0;.0179,-2.299,0;.5179,-3.1651,0;2.567,-3.7141,0;3.433,-3.2141,0;.7534,5.209,0;14.0703,-1.0814,0;
Duplicates	CHEMBL5186588_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t0.sdf