CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191051_s0_t0 (2533324)

Formula C₃₇H₄₁ClNO₉P

MW 710.16

InChIKey JWPMKNUFBQWAIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 93

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 9.55

logP 9.1427

PSA 120.59

MR 192.63

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.13942

PM7_Total_Energy_ev -8383.52956

PM7_Electronic_Energy_ev -95043.83149

PM7_Dipole_Debye 2.53364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 607.65

PM7_COSMO_Volue_cubic_ang 864.18

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 2.320929239200516

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

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OC(=O)Cc3ccc(cc3)NC(c4ccc(cc4)Cl)P(=O)(OCC)OCC)OC

Canonical_SMILES CCOP(=O)([C@@H](c1ccc(cc1)Cl)Nc1ccc(cc1)CC(=O)Oc1cc(ccc1OC)/C=Cc1cc(OC)c(c(c1)OC)OC)OCC

InChI 1/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(28-14-16-29(38)17-15-28)39-30-18-11-26(12-19-30)24-35(40)48-32-21-25(13-20-31(32)42-3)9-10-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-23,37,39H,7-8,24H2,1-6H3

InChI_3D 1S/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(28-14-16-29(38)17-15-28)39-30-18-11-26(12-19-30)24-35(40)48-32-21-25(13-20-31(32)42-3)9-10-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-23,37,39H,7-8,24H2,1-6H3/b10-9-/t37-/m0/s1

AuxInfo 1/0/N:28,29,30,31,32,33,35,36,25,26,2,3,1,4,5,9,10,6,7,8,11,12,13,34,14,16,15,17,24,18,19,20,21,22,27,23,37,49,38,39,40,42,43,44,45,46,47,41,48/E:(1,2)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(22,23)(33,34)(43,44)(46,47)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;;;;s1d11;d12s13;s2d3;s4d5;s6d7;s8;s11d19;s12;d13;d21s22;s9d10;s14;s15w25;;;;;;;;s16s27;s28;s29;s17;s18s37;d27;;s20s27;s19s30;s21s31;s22s32;s23s33;s35;s36;s37d40s46s47;s24;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;s35;s35;s36;s36;s37;s38;/rC:;.0015,6.0079,0;-1.7335,6.0079,0;-.3725,11.4009,0;-1.875,10.5334,0;.0015,7.0131,0;-1.7335,7.0131,0;-.8675,.4975,0;-.8751,12.2715,0;-2.3776,11.404,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.866,5.5104,0;-.875,10.5363,0;-.866,7.5208,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;-1.8802,12.2774,0;1.7328,-.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;2.366,6.9227,0;3.4641,11.0208,0;-2.5995,1.4976,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-.866,4.5104,0;1.866,7.7887,0;2.5981,10.5208,0;0,9.0208,0;-.866,8.5208,0;-1.7321,3.0104,0;.366,10.3868,0;0,3.0104,0;-1.735,2.0001,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;1.366,8.6548,0;1.7321,10.0208,0;.866,9.5208,0;-2.3802,13.1434,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;.1275,11.4002,0;-2.1244,10.1001,0;.4352,7.2618,0;-2.1673,7.2618,0;-1.3001,.2469,0;-.6238,12.7037,0;-2.8776,11.4025,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;1.933,6.6727,0;2.799,7.1727,0;2.616,6.4897,0;3.2141,11.4538,0;3.7141,10.5878,0;3.8971,11.2708,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.366,4.5104,0;-1.366,4.5104,0;2.299,8.0387,0;1.433,7.5387,0;2.8481,10.0878,0;2.3481,10.9538,0;.25,8.5878,0;-1.299,8.7708,0;

Duplicates CHEMBL5191051_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t0.sdf

Formula	C₃₇H₄₁ClNO₉P
MW	710.16
InChIKey	JWPMKNUFBQWAIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	93
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	9.55
logP	9.1427
PSA	120.59
MR	192.63
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.13942
PM7_Total_Energy_ev	-8383.52956
PM7_Electronic_Energy_ev	-95043.83149
PM7_Dipole_Debye	2.53364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	607.65
PM7_COSMO_Volue_cubic_ang	864.18
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	2.320929239200516
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] 2-[4-[[(~{S})-(4-chlorophenyl)-diethoxyphosphoryl-methyl]amino]phenyl]acetate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OC(=O)Cc3ccc(cc3)NC(c4ccc(cc4)Cl)P(=O)(OCC)OCC)OC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccc(cc1)Cl)Nc1ccc(cc1)CC(=O)Oc1cc(ccc1OC)/C=Cc1cc(OC)c(c(c1)OC)OC)OCC
InChI	1/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(28-14-16-29(38)17-15-28)39-30-18-11-26(12-19-30)24-35(40)48-32-21-25(13-20-31(32)42-3)9-10-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-23,37,39H,7-8,24H2,1-6H3
InChI_3D	1S/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(28-14-16-29(38)17-15-28)39-30-18-11-26(12-19-30)24-35(40)48-32-21-25(13-20-31(32)42-3)9-10-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-23,37,39H,7-8,24H2,1-6H3/b10-9-/t37-/m0/s1
AuxInfo	1/0/N:28,29,30,31,32,33,35,36,25,26,2,3,1,4,5,9,10,6,7,8,11,12,13,34,14,16,15,17,24,18,19,20,21,22,27,23,37,49,38,39,40,42,43,44,45,46,47,41,48/E:(1,2)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(22,23)(33,34)(43,44)(46,47)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;;;;s1d11;d12s13;s2d3;s4d5;s6d7;s8;s11d19;s12;d13;d21s22;s9d10;s14;s15w25;;;;;;;;s16s27;s28;s29;s17;s18s37;d27;;s20s27;s19s30;s21s31;s22s32;s23s33;s35;s36;s37d40s46s47;s24;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;s35;s35;s36;s36;s37;s38;/rC:;.0015,6.0079,0;-1.7335,6.0079,0;-.3725,11.4009,0;-1.875,10.5334,0;.0015,7.0131,0;-1.7335,7.0131,0;-.8675,.4975,0;-.8751,12.2715,0;-2.3776,11.404,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.866,5.5104,0;-.875,10.5363,0;-.866,7.5208,0;-.8675,1.5027,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;4.3362,-2.5127,0;-1.8802,12.2774,0;1.7328,-.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;2.366,6.9227,0;3.4641,11.0208,0;-2.5995,1.4976,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-.866,4.5104,0;1.866,7.7887,0;2.5981,10.5208,0;0,9.0208,0;-.866,8.5208,0;-1.7321,3.0104,0;.366,10.3868,0;0,3.0104,0;-1.735,2.0001,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;1.366,8.6548,0;1.7321,10.0208,0;.866,9.5208,0;-2.3802,13.1434,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;.1275,11.4002,0;-2.1244,10.1001,0;.4352,7.2618,0;-2.1673,7.2618,0;-1.3001,.2469,0;-.6238,12.7037,0;-2.8776,11.4025,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;1.933,6.6727,0;2.799,7.1727,0;2.616,6.4897,0;3.2141,11.4538,0;3.7141,10.5878,0;3.8971,11.2708,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-.366,4.5104,0;-1.366,4.5104,0;2.299,8.0387,0;1.433,7.5387,0;2.8481,10.0878,0;2.3481,10.9538,0;.25,8.5878,0;-1.299,8.7708,0;
Duplicates	CHEMBL5191051_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t0.sdf