CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196926_s0_t0 (2539771)

Formula C₃₈H₄₄NO₉P

MW 689.74

InChIKey KYWNCKLZETWRBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.23

logP 8.7977

PSA 120.59

MR 192.586

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.98278

PM7_Total_Energy_ev -8280.10371

PM7_Electronic_Energy_ev -95017.11286

PM7_Dipole_Debye 4.12008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 621.15

PM7_COSMO_Volue_cubic_ang 865.18

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.290679613844763

OPENEYE_Name [2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] 2-[4-[[(~{S})-diethoxyphosphoryl(o-tolyl)methyl]amino]phenyl]acetate

SMILES c1ccc(c(c1)C)C(Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)C=Cc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](c1ccccc1C)Nc1ccc(cc1)CC(=O)Oc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)OCC

InChI 1/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-24,38-39H,8-9,25H2,1-7H3

InChI_3D 1S/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-24,38-39H,8-9,25H2,1-7H3/b15-14-/t38-/m0/s1

AuxInfo 1/0/N:29,30,28,31,32,33,34,36,37,1,2,4,5,25,26,6,7,3,8,9,10,11,12,13,35,17,14,16,15,19,18,20,21,22,23,27,24,38,39,40,41,43,44,45,46,47,48,42,49/E:(1,2)(5,6)(8,9)(16,17)(19,20)(23,24)(34,35)(43,44)(46,47)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;;;;s3d11;d12s13;s6d7;d4;d5s17;s8d9;s10;s11d20;s12;d13;d22s23;s14;s15w25;;s17;;;;;;;s16s27;s29;s30;s18;s19s38;d27;;s21s27;s20s31;s22s32;s23s33;s24s34;s36;s37;s38d41s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;/rC:;-.8675,.4975,0;-6.4783,4.2283,0;.8675,.4975,0;-.8675,1.5027,0;-1.5052,6.3704,0;-3.0077,5.5029,0;-1.0026,5.4999,0;-2.5051,4.6324,0;-6.4812,5.2283,0;-4.7432,4.2284,0;-3.8867,-.7742,0;-5.6217,-.7717,0;-5.6137,3.7258,0;-4.7535,-.2755,0;-2.5052,6.3675,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.6264,0;-5.6107,5.7309,0;-4.7373,5.2335,0;-3.8882,-1.7794,0;-5.6232,-1.7769,0;-4.7564,-2.2859,0;-5.6162,1.9758,0;-4.751,1.4745,0;-3.8712,6.7335,0;2.3856,2.3732,0;1,6.7604,0;4,3.7604,0;-6.4811,7.2284,0;-2.1561,-1.7768,0;-6.4958,-3.2731,0;-3.8926,-3.7871,0;-3.0052,7.2335,0;1,5.7604,0;3,3.7604,0;0,3.7604,0;-1,3.7604,0;-4.7373,7.2335,0;1,2.7604,0;-3.8712,5.7335,0;-5.6136,6.7309,0;-3.0214,-2.2781,0;-6.4914,-2.2731,0;-4.7579,-3.2859,0;1,4.7604,0;2,3.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;-6.9113,3.9783,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.2558,6.8038,0;-3.5077,5.5036,0;-.5026,5.5013,0;-2.7564,4.2001,0;-6.9146,5.4777,0;-4.3109,3.9771,0;-3.4537,-.5242,0;-6.054,-.5205,0;-6.0496,1.7264,0;-4.3176,1.7239,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,6.7604,0;1,7.2604,0;1.5,6.7604,0;4,3.2604,0;4,4.2604,0;4.5,3.7604,0;-6.7299,6.7946,0;-6.2324,7.6621,0;-6.9149,7.4771,0;-2.4068,-1.3442,0;-1.9055,-2.2095,0;-1.7235,-1.5262,0;-5.9958,-3.2753,0;-6.9958,-3.2709,0;-6.498,-3.7731,0;-3.6419,-3.3545,0;-4.1432,-4.2198,0;-3.4599,-4.0378,0;-3.2552,7.6665,0;-2.5722,7.4835,0;.5,5.7604,0;1.5,5.7604,0;3,4.2604,0;3,3.2604,0;0,4.2604,0;-1.25,3.3274,0;

Duplicates CHEMBL5196926_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t0.sdf

Formula	C₃₈H₄₄NO₉P
MW	689.74
InChIKey	KYWNCKLZETWRBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.23
logP	8.7977
PSA	120.59
MR	192.586
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.98278
PM7_Total_Energy_ev	-8280.10371
PM7_Electronic_Energy_ev	-95017.11286
PM7_Dipole_Debye	4.12008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	621.15
PM7_COSMO_Volue_cubic_ang	865.18
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.290679613844763
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] 2-[4-[[(~{S})-diethoxyphosphoryl(o-tolyl)methyl]amino]phenyl]acetate
SMILES	c1ccc(c(c1)C)C(Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)C=Cc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccccc1C)Nc1ccc(cc1)CC(=O)Oc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)OCC
InChI	1/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-24,38-39H,8-9,25H2,1-7H3
InChI_3D	1S/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-24,38-39H,8-9,25H2,1-7H3/b15-14-/t38-/m0/s1
AuxInfo	1/0/N:29,30,28,31,32,33,34,36,37,1,2,4,5,25,26,6,7,3,8,9,10,11,12,13,35,17,14,16,15,19,18,20,21,22,23,27,24,38,39,40,41,43,44,45,46,47,48,42,49/E:(1,2)(5,6)(8,9)(16,17)(19,20)(23,24)(34,35)(43,44)(46,47)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;;;;s3d11;d12s13;s6d7;d4;d5s17;s8d9;s10;s11d20;s12;d13;d22s23;s14;s15w25;;s17;;;;;;;s16s27;s29;s30;s18;s19s38;d27;;s21s27;s20s31;s22s32;s23s33;s24s34;s36;s37;s38d41s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;/rC:;-.8675,.4975,0;-6.4783,4.2283,0;.8675,.4975,0;-.8675,1.5027,0;-1.5052,6.3704,0;-3.0077,5.5029,0;-1.0026,5.4999,0;-2.5051,4.6324,0;-6.4812,5.2283,0;-4.7432,4.2284,0;-3.8867,-.7742,0;-5.6217,-.7717,0;-5.6137,3.7258,0;-4.7535,-.2755,0;-2.5052,6.3675,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.6264,0;-5.6107,5.7309,0;-4.7373,5.2335,0;-3.8882,-1.7794,0;-5.6232,-1.7769,0;-4.7564,-2.2859,0;-5.6162,1.9758,0;-4.751,1.4745,0;-3.8712,6.7335,0;2.3856,2.3732,0;1,6.7604,0;4,3.7604,0;-6.4811,7.2284,0;-2.1561,-1.7768,0;-6.4958,-3.2731,0;-3.8926,-3.7871,0;-3.0052,7.2335,0;1,5.7604,0;3,3.7604,0;0,3.7604,0;-1,3.7604,0;-4.7373,7.2335,0;1,2.7604,0;-3.8712,5.7335,0;-5.6136,6.7309,0;-3.0214,-2.2781,0;-6.4914,-2.2731,0;-4.7579,-3.2859,0;1,4.7604,0;2,3.7604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;-6.9113,3.9783,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.2558,6.8038,0;-3.5077,5.5036,0;-.5026,5.5013,0;-2.7564,4.2001,0;-6.9146,5.4777,0;-4.3109,3.9771,0;-3.4537,-.5242,0;-6.054,-.5205,0;-6.0496,1.7264,0;-4.3176,1.7239,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,6.7604,0;1,7.2604,0;1.5,6.7604,0;4,3.2604,0;4,4.2604,0;4.5,3.7604,0;-6.7299,6.7946,0;-6.2324,7.6621,0;-6.9149,7.4771,0;-2.4068,-1.3442,0;-1.9055,-2.2095,0;-1.7235,-1.5262,0;-5.9958,-3.2753,0;-6.9958,-3.2709,0;-6.498,-3.7731,0;-3.6419,-3.3545,0;-4.1432,-4.2198,0;-3.4599,-4.0378,0;-3.2552,7.6665,0;-2.5722,7.4835,0;.5,5.7604,0;1.5,5.7604,0;3,4.2604,0;3,3.2604,0;0,4.2604,0;-1.25,3.3274,0;
Duplicates	CHEMBL5196926_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t0.sdf