CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198831_s0 (2541770)

Formula C₃₈H₄₄NO₁₁P

MW 721.74

InChIKey UTDMCCBRBDTNQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 8.12

logP 8.2035

PSA 150.05

MR 196.135

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.90965

PM7_Total_Energy_ev -8870.10251

PM7_Electronic_Energy_ev -104571.91603

PM7_Dipole_Debye 7.53671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.93

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 617.69

PM7_COSMO_Volue_cubic_ang 874.68

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 7.93

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.233449658478918

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

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OC(=O)Cc3ccc(cc3)NC(c4ccc(c(c4)O)OC)P(=O)(OCC)OCC)OC

Canonical_SMILES CCOP(=O)([C@@H](c1ccc(c(c1)O)OC)Nc1ccc(cc1)CC(=O)Oc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)OCC

InChI 1/C38H44NO11P/c1-8-48-51(42,49-9-2)38(28-15-19-31(43-3)30(40)24-28)39-29-16-12-26(13-17-29)23-36(41)50-33-20-25(14-18-32(33)44-4)10-11-27-21-34(45-5)37(47-7)35(22-27)46-6/h10-22,24,38-40H,8-9,23H2,1-7H3

InChI_3D 1S/C38H44NO11P/c1-8-48-51(42,49-9-2)38(28-15-19-31(43-3)30(40)24-28)39-29-16-12-26(13-17-29)23-36(41)50-33-20-25(14-18-32(33)44-4)10-11-27-21-34(45-5)37(47-7)35(22-27)46-6/h10-22,24,38-40H,8-9,23H2,1-7H3/b11-10-/t38-/m0/s1

AuxInfo 1/0/N:28,29,31,30,32,33,34,36,37,25,26,2,3,1,4,5,6,7,8,9,10,11,35,12,13,15,14,16,17,23,19,18,20,21,22,27,24,38,39,42,40,41,45,44,46,47,48,49,50,43,51/E:(1,2)(5,6)(8,9)(12,13)(16,17)(21,22)(34,35)(45,46)(48,49)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d1;d4;;;;;s1d9;d10s11;s2d3;s4d12;s5d6;s7;s8;s9d18;s10;d11;s12d19;d21s22;s13;s14w25;;;;;;;;;s15s27;s28;s29;s16;s17s38;d27;;s23;s20s27;s18s30;s19s31;s21s32;s22s33;s24s34;s36;s37;s38d41s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s42;/rC:;-.0015,6.0079,0;1.7335,6.0079,0;1.875,10.5378,0;-.0015,7.0131,0;1.7335,7.0131,0;-.8675,.4975,0;2.3788,11.4017,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.3737,11.4076,0;.8675,.4975,0;2.5966,-1.505,0;.866,5.5104,0;.875,10.5363,0;.866,7.5208,0;-.8675,1.5027,0;1.8775,12.2729,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8724,12.2803,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;.866,3.5104,0;-2.366,6.9227,0;-3.4641,11.0208,0;-2.3886,3.3732,0;3.3813,13.1323,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;.866,4.5104,0;-1.866,7.7888,0;-2.5981,10.5208,0;0,9.0208,0;.866,8.5208,0;1.7321,3.0104,0;-.366,10.3868,0;.3736,13.1471,0;0,3.0104,0;-2.3856,2.3732,0;2.3813,13.1367,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;-1.366,8.6548,0;-1.732,10.0208,0;-.866,9.5208,0;0,-.5,0;-.4341,5.7573,0;2.1662,5.7573,0;2.1244,10.1044,0;-.4352,7.2618,0;2.1673,7.2618,0;-1.3001,.2469,0;2.8788,11.4002,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;-.1263,11.4069,0;2.1662,.2456,0;1.298,-1.2531,0;-2.799,7.1727,0;-1.933,6.6727,0;-2.616,6.4897,0;-3.2141,11.4538,0;-3.7141,10.5878,0;-3.8971,11.2708,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.3791,12.6323,0;3.3835,13.6323,0;3.8813,13.1301,0;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;-1.433,7.5388,0;-2.299,8.0388,0;-2.8481,10.0878,0;-2.3481,10.9538,0;-.25,8.5878,0;1.299,8.7708,0;-.1264,13.1478,0;

Duplicates CHEMBL5198831_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198831_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198831_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198831_s0.sdf

Formula	C₃₈H₄₄NO₁₁P
MW	721.74
InChIKey	UTDMCCBRBDTNQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	8.12
logP	8.2035
PSA	150.05
MR	196.135
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.90965
PM7_Total_Energy_ev	-8870.10251
PM7_Electronic_Energy_ev	-104571.91603
PM7_Dipole_Debye	7.53671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.93
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	617.69
PM7_COSMO_Volue_cubic_ang	874.68
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	7.93
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.233449658478918
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] 2-[4-[[(~{S})-diethoxyphosphoryl-(3-hydroxy-4-methoxy-phenyl)methyl]amino]phenyl]acetate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OC(=O)Cc3ccc(cc3)NC(c4ccc(c(c4)O)OC)P(=O)(OCC)OCC)OC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccc(c(c1)O)OC)Nc1ccc(cc1)CC(=O)Oc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)OCC
InChI	1/C38H44NO11P/c1-8-48-51(42,49-9-2)38(28-15-19-31(43-3)30(40)24-28)39-29-16-12-26(13-17-29)23-36(41)50-33-20-25(14-18-32(33)44-4)10-11-27-21-34(45-5)37(47-7)35(22-27)46-6/h10-22,24,38-40H,8-9,23H2,1-7H3
InChI_3D	1S/C38H44NO11P/c1-8-48-51(42,49-9-2)38(28-15-19-31(43-3)30(40)24-28)39-29-16-12-26(13-17-29)23-36(41)50-33-20-25(14-18-32(33)44-4)10-11-27-21-34(45-5)37(47-7)35(22-27)46-6/h10-22,24,38-40H,8-9,23H2,1-7H3/b11-10-/t38-/m0/s1
AuxInfo	1/0/N:28,29,31,30,32,33,34,36,37,25,26,2,3,1,4,5,6,7,8,9,10,11,35,12,13,15,14,16,17,23,19,18,20,21,22,27,24,38,39,42,40,41,45,44,46,47,48,49,50,43,51/E:(1,2)(5,6)(8,9)(12,13)(16,17)(21,22)(34,35)(45,46)(48,49)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d1;d4;;;;;s1d9;d10s11;s2d3;s4d12;s5d6;s7;s8;s9d18;s10;d11;s12d19;d21s22;s13;s14w25;;;;;;;;;s15s27;s28;s29;s16;s17s38;d27;;s23;s20s27;s18s30;s19s31;s21s32;s22s33;s24s34;s36;s37;s38d41s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s42;/rC:;-.0015,6.0079,0;1.7335,6.0079,0;1.875,10.5378,0;-.0015,7.0131,0;1.7335,7.0131,0;-.8675,.4975,0;2.3788,11.4017,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.3737,11.4076,0;.8675,.4975,0;2.5966,-1.505,0;.866,5.5104,0;.875,10.5363,0;.866,7.5208,0;-.8675,1.5027,0;1.8775,12.2729,0;0,2.0104,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8724,12.2803,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;.866,3.5104,0;-2.366,6.9227,0;-3.4641,11.0208,0;-2.3886,3.3732,0;3.3813,13.1323,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;.866,4.5104,0;-1.866,7.7888,0;-2.5981,10.5208,0;0,9.0208,0;.866,8.5208,0;1.7321,3.0104,0;-.366,10.3868,0;.3736,13.1471,0;0,3.0104,0;-2.3856,2.3732,0;2.3813,13.1367,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;-1.366,8.6548,0;-1.732,10.0208,0;-.866,9.5208,0;0,-.5,0;-.4341,5.7573,0;2.1662,5.7573,0;2.1244,10.1044,0;-.4352,7.2618,0;2.1673,7.2618,0;-1.3001,.2469,0;2.8788,11.4002,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;-.1263,11.4069,0;2.1662,.2456,0;1.298,-1.2531,0;-2.799,7.1727,0;-1.933,6.6727,0;-2.616,6.4897,0;-3.2141,11.4538,0;-3.7141,10.5878,0;-3.8971,11.2708,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.3791,12.6323,0;3.3835,13.6323,0;3.8813,13.1301,0;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;-1.433,7.5388,0;-2.299,8.0388,0;-2.8481,10.0878,0;-2.3481,10.9538,0;-.25,8.5878,0;1.299,8.7708,0;-.1264,13.1478,0;
Duplicates	CHEMBL5198831_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198831_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198831_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198831_s0.sdf