CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186588_t1 (2528444)

Formula C₄₀H₆₃O₉P

MW 718.91

InChIKey KBVNMJSDUMMHEE-GEYZXDRKNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 115

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.52

logP 9.7351

PSA 146.24

MR 197.452

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -546.48789

PM7_Total_Energy_ev -8603.24342

PM7_Electronic_Energy_ev -110806.2426

PM7_Dipole_Debye 18.31781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.328

PM7_LUMO_Energy_ev 3.541

PM7_COSMO_Area_square_ang 610.54

PM7_COSMO_Volue_cubic_ang 908.41

PM7_Electron_Affinity_ev -3.541

PM7_Ionization_Energy_ev 3.328

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev 0.1065

PM7_Electronigativity_ev -0.1065

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 0.001651222885427282

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-carboxylato-3-methyl-butanoyl)oxy-1-[(~{Z})-2-diethoxyphosphoryl-1-methyl-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}-carboxylate

SMILES CC(=CP(=O)(OCC)OCC)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C(=O)[O-])(C)C)C)C(=O)[O-]

Canonical_SMILES CCOP(=O)(/C=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)/C)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/h24,26-30,32H,11-23H2,1-10H3,(H,42,43)(H,44,45)/p-2/fC40H63O9P/q-2

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/h24,26-30,32H,11-23H2,1-10H3,(H,42,43)(H,44,45)/b25-24-/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:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;;;s6;;s9;s10;s12;s2s6;s7;s8;s9;s16s17;s10;s3s11s12s20;s15s17;s14s18s19;s13s18s23;s19s21;s23;s24;s25;s26;s26;;;;;w2;s4;s32;s33;s5s34s35s37;d3;d4;d5;;s3;s5;s4s21;s38;s39;s36d44s48s49;s1;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;s37;s37;s38;s38;s39;s39;/rC:;0,1,0;-4.5405,1.0155,0;-1.9579,10.2499,0;-.0296,12.548,0;-1.9223,.9615,0;-1.3927,4.0441,0;-1.3927,5.0441,0;-3.9907,6.5441,0;-1.3927,8.0441,0;-2.9168,1.066,0;-3.9907,2.5441,0;-3.9907,5.5441,0;-1.3927,7.0441,0;-3.9907,3.5441,0;-1.5155,1.875,0;-2.2587,3.5441,0;-2.2587,5.5441,0;-3.1247,7.0441,0;-2.2587,2.5441,0;-2.2587,8.5441,0;-3.1247,2.0441,0;-3.1247,4.0441,0;-2.2587,6.5441,0;-3.1247,5.0441,0;-3.1247,8.0441,0;-2.2587,4.5441,0;-3.1247,6.0441,0;-4.6403,4.1691,0;-3.7233,9.6886,0;-4.8481,7.7402,0;3.866,2.5,0;.866,5.5,0;.0937,11.1392,0;-1.4384,12.4247,0;.866,1.5,0;-1.3151,11.0159,0;2.866,2.5,0;.866,4.5,0;-.6723,11.782,0;-4.436,.021,0;-2.9427,10.4235,0;.9552,12.3744,0;-.134,2.5,0;-5.454,1.4222,0;-.3716,13.4877,0;-1.6159,9.3102,0;1.866,2.5,0;.866,3.5,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-2.0262,.4724,0;-1.4468,.8069,0;-1.2217,3.5743,0;-.9003,4.131,0;-.9003,4.9573,0;-1.2217,5.514,0;-4.1617,7.014,0;-4.4831,6.4573,0;-.9003,7.9573,0;-1.2217,8.514,0;-3.4141,1.0137,0;-2.9168,.566,0;-4.4831,2.631,0;-4.1617,2.0743,0;-4.4831,5.631,0;-4.1617,5.0743,0;-1.2217,6.5743,0;-.9003,7.131,0;-4.1617,4.014,0;-4.4831,3.4573,0;-1.2217,2.2795,0;-2.6917,3.2941,0;-1.8257,5.7941,0;-2.6917,7.2941,0;-1.8019,2.7475,0;-2.5801,8.9272,0;-2.0087,4.1111,0;-1.8257,4.7941,0;-2.5087,4.9771,0;-3.3747,6.4771,0;-2.8747,5.6111,0;-3.5577,5.7941,0;-4.3903,3.7361,0;-4.8903,4.6021,0;-5.0733,3.9191,0;-4.1931,9.5176,0;-3.2534,9.8596,0;-3.8943,10.1584,0;-4.935,8.2326,0;-4.7613,7.2478,0;-5.3405,7.6534,0;3.866,3,0;3.866,2,0;4.366,2.5,0;.366,5.5,0;1.366,5.5,0;.866,6,0;.4151,11.5222,0;-.2277,10.7561,0;.4767,10.8178,0;-1.117,12.8078,0;-1.7598,12.0417,0;-1.8214,12.7461,0;1.299,1.25,0;-1.6982,11.3373,0;-.9321,10.6945,0;2.866,2,0;2.866,3,0;1.366,4.5,0;.366,4.5,0;

Duplicates CHEMBL5186588_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t1.sdf

Formula	C₄₀H₆₃O₉P
MW	718.91
InChIKey	KBVNMJSDUMMHEE-GEYZXDRKNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	115
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.52
logP	9.7351
PSA	146.24
MR	197.452
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-546.48789
PM7_Total_Energy_ev	-8603.24342
PM7_Electronic_Energy_ev	-110806.2426
PM7_Dipole_Debye	18.31781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.328
PM7_LUMO_Energy_ev	3.541
PM7_COSMO_Area_square_ang	610.54
PM7_COSMO_Volue_cubic_ang	908.41
PM7_Electron_Affinity_ev	-3.541
PM7_Ionization_Energy_ev	3.328
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	0.1065
PM7_Electronigativity_ev	-0.1065
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	0.001651222885427282
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-carboxylato-3-methyl-butanoyl)oxy-1-[(~{Z})-2-diethoxyphosphoryl-1-methyl-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}-carboxylate
SMILES	CC(=CP(=O)(OCC)OCC)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C(=O)[O-])(C)C)C)C(=O)[O-]
Canonical_SMILES	CCOP(=O)(/C=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)/C)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/h24,26-30,32H,11-23H2,1-10H3,(H,42,43)(H,44,45)/p-2/fC40H63O9P/q-2
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/h24,26-30,32H,11-23H2,1-10H3,(H,42,43)(H,44,45)/b25-24-/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:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;;;s6;;s9;s10;s12;s2s6;s7;s8;s9;s16s17;s10;s3s11s12s20;s15s17;s14s18s19;s13s18s23;s19s21;s23;s24;s25;s26;s26;;;;;w2;s4;s32;s33;s5s34s35s37;d3;d4;d5;;s3;s5;s4s21;s38;s39;s36d44s48s49;s1;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;s37;s37;s38;s38;s39;s39;/rC:;0,1,0;-4.5405,1.0155,0;-1.9579,10.2499,0;-.0296,12.548,0;-1.9223,.9615,0;-1.3927,4.0441,0;-1.3927,5.0441,0;-3.9907,6.5441,0;-1.3927,8.0441,0;-2.9168,1.066,0;-3.9907,2.5441,0;-3.9907,5.5441,0;-1.3927,7.0441,0;-3.9907,3.5441,0;-1.5155,1.875,0;-2.2587,3.5441,0;-2.2587,5.5441,0;-3.1247,7.0441,0;-2.2587,2.5441,0;-2.2587,8.5441,0;-3.1247,2.0441,0;-3.1247,4.0441,0;-2.2587,6.5441,0;-3.1247,5.0441,0;-3.1247,8.0441,0;-2.2587,4.5441,0;-3.1247,6.0441,0;-4.6403,4.1691,0;-3.7233,9.6886,0;-4.8481,7.7402,0;3.866,2.5,0;.866,5.5,0;.0937,11.1392,0;-1.4384,12.4247,0;.866,1.5,0;-1.3151,11.0159,0;2.866,2.5,0;.866,4.5,0;-.6723,11.782,0;-4.436,.021,0;-2.9427,10.4235,0;.9552,12.3744,0;-.134,2.5,0;-5.454,1.4222,0;-.3716,13.4877,0;-1.6159,9.3102,0;1.866,2.5,0;.866,3.5,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-2.0262,.4724,0;-1.4468,.8069,0;-1.2217,3.5743,0;-.9003,4.131,0;-.9003,4.9573,0;-1.2217,5.514,0;-4.1617,7.014,0;-4.4831,6.4573,0;-.9003,7.9573,0;-1.2217,8.514,0;-3.4141,1.0137,0;-2.9168,.566,0;-4.4831,2.631,0;-4.1617,2.0743,0;-4.4831,5.631,0;-4.1617,5.0743,0;-1.2217,6.5743,0;-.9003,7.131,0;-4.1617,4.014,0;-4.4831,3.4573,0;-1.2217,2.2795,0;-2.6917,3.2941,0;-1.8257,5.7941,0;-2.6917,7.2941,0;-1.8019,2.7475,0;-2.5801,8.9272,0;-2.0087,4.1111,0;-1.8257,4.7941,0;-2.5087,4.9771,0;-3.3747,6.4771,0;-2.8747,5.6111,0;-3.5577,5.7941,0;-4.3903,3.7361,0;-4.8903,4.6021,0;-5.0733,3.9191,0;-4.1931,9.5176,0;-3.2534,9.8596,0;-3.8943,10.1584,0;-4.935,8.2326,0;-4.7613,7.2478,0;-5.3405,7.6534,0;3.866,3,0;3.866,2,0;4.366,2.5,0;.366,5.5,0;1.366,5.5,0;.866,6,0;.4151,11.5222,0;-.2277,10.7561,0;.4767,10.8178,0;-1.117,12.8078,0;-1.7598,12.0417,0;-1.8214,12.7461,0;1.299,1.25,0;-1.6982,11.3373,0;-.9321,10.6945,0;2.866,2,0;2.866,3,0;1.366,4.5,0;.366,4.5,0;
Duplicates	CHEMBL5186588_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186588_t1.sdf