CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187884_s0_t1 (2529823)

Formula C₃₇H₄₁ClNO₉P

MW 710.16

InChIKey RREPDNVTYXLCCA-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 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.08

logP 8.6521

PSA 120.92

MR 191.424

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.30782

PM7_Total_Energy_ev -8384.12683

PM7_Electronic_Energy_ev -96680.09964

PM7_Dipole_Debye 4.97906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 601.8

PM7_COSMO_Volue_cubic_ang 874.5

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.674777329420396

OPENEYE_Name [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-[4-[(~{E})-[(2-chlorophenyl)-diethoxyphosphoryl-methylene]amino]phenyl]acetate

SMILES c1ccc(c(c1)C(=Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)CCc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC)Cl

Canonical_SMILES CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(CCc2cc(OC)c(c(c2)OC)OC)ccc1OC)/c1ccccc1Cl)OCC

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

InChI_3D 1S/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(29-11-9-10-12-30(29)38)39-28-18-15-26(16-19-28)24-35(40)48-32-21-25(17-20-31(32)42-3)13-14-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-12,15-23H,7-8,13-14,24H2,1-6H3/b39-37+

AuxInfo 1/0/N:28,29,30,31,32,33,35,36,1,2,4,10,25,26,5,6,3,7,8,9,11,12,13,34,14,16,15,18,17,24,19,20,21,22,27,23,37,49,38,39,40,42,43,44,45,46,47,41,48/E:(1,2)(4,5)(7,8)(15,16)(18,19)(22,23)(33,34)(43,44)(46,47)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;s2;;;;s3d11;d12s13;s5d6;d4;s7d8;s9;s11d19;s12;d13;d21s22;d10s17;s14;s15s25;;;;;;;;s16s27;s28;s29;s17;s18w37;d27;;s20s27;s19s30;s21s31;s22s32;s23s33;s35;s36;s37d40s46s47;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;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;/rC:;-.8675,.4975,0;2.359,-6.6475,0;.8675,.4975,0;2.3753,-.6397,0;4.1102,-.6448,0;2.3782,.3655,0;4.1132,.3604,0;1.493,-6.1475,0;-.8675,1.5027,0;3.2309,-5.1474,0;3.4518,-8.0167,0;4.9505,-8.8908,0;3.228,-6.1526,0;4.4518,-8.024,0;3.2413,-1.1397,0;.8675,1.5027,0;3.2472,.8707,0;1.4959,-5.1423,0;2.3649,-4.6371,0;2.9454,-8.885,0;4.4441,-9.7591,0;3.4389,-9.7606,0;0,2.0104,0;4.0918,-6.6564,0;4.9556,-7.1602,0;3.2354,-3.1397,0;5.3886,3.3644,0;2.3974,6.3732,0;-.2361,-5.1423,0;.7018,-8.0025,0;6.3169,-11.2774,0;1.9352,-10.6201,0;3.2383,-2.1397,0;4.3886,3.3673,0;2.3945,5.3732,0;2.3856,2.3732,0;3.2502,1.8707,0;4.0999,-3.6423,0;1.3886,3.3762,0;2.3679,-3.6371,0;.6299,-4.6423,0;1.1954,-8.8722,0;5.3169,-11.2759,0;2.9351,-10.6245,0;3.3886,3.3703,0;2.3915,4.3732,0;2.3886,3.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.3575,-7.1475,0;1.3001,.2469,0;1.9419,-.889,0;4.5422,-.8967,0;1.9452,.6155,0;4.5477,.6079,0;1.0596,-6.3968,0;-1.3012,1.7514,0;3.6654,-4.9,0;3.2043,-7.5823,0;5.4505,-8.8923,0;3.8399,-7.0883,0;4.3437,-6.2245,0;5.2075,-6.7283,0;5.3875,-7.4121,0;5.39,3.8644,0;5.3871,2.8644,0;5.8886,3.3629,0;1.8974,6.3747,0;2.8974,6.3717,0;2.3989,6.8732,0;.0139,-5.5753,0;-.4861,-4.7093,0;-.6691,-5.3923,0;1.1366,-7.7557,0;.267,-8.2493,0;.455,-7.5677,0;6.3176,-10.7774,0;6.3162,-11.7774,0;6.8169,-11.2781,0;1.9374,-10.1201,0;1.933,-11.1201,0;1.4352,-10.6179,0;2.7383,-2.1382,0;3.7383,-2.1412,0;4.3871,2.8673,0;4.39,3.8673,0;2.8945,5.3717,0;1.8945,5.3747,0;

Duplicates CHEMBL5187884_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t1.sdf

Formula	C₃₇H₄₁ClNO₉P
MW	710.16
InChIKey	RREPDNVTYXLCCA-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	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.08
logP	8.6521
PSA	120.92
MR	191.424
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.30782
PM7_Total_Energy_ev	-8384.12683
PM7_Electronic_Energy_ev	-96680.09964
PM7_Dipole_Debye	4.97906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	601.8
PM7_COSMO_Volue_cubic_ang	874.5
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.674777329420396
OPENEYE_Name	[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-[4-[(~{E})-[(2-chlorophenyl)-diethoxyphosphoryl-methylene]amino]phenyl]acetate
SMILES	c1ccc(c(c1)C(=Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)CCc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC)Cl
Canonical_SMILES	CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(CCc2cc(OC)c(c(c2)OC)OC)ccc1OC)/c1ccccc1Cl)OCC
InChI	1/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(29-11-9-10-12-30(29)38)39-28-18-15-26(16-19-28)24-35(40)48-32-21-25(17-20-31(32)42-3)13-14-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-12,15-23H,7-8,13-14,24H2,1-6H3
InChI_3D	1S/C37H41ClNO9P/c1-7-46-49(41,47-8-2)37(29-11-9-10-12-30(29)38)39-28-18-15-26(16-19-28)24-35(40)48-32-21-25(17-20-31(32)42-3)13-14-27-22-33(43-4)36(45-6)34(23-27)44-5/h9-12,15-23H,7-8,13-14,24H2,1-6H3/b39-37+
AuxInfo	1/0/N:28,29,30,31,32,33,35,36,1,2,4,10,25,26,5,6,3,7,8,9,11,12,13,34,14,16,15,18,17,24,19,20,21,22,27,23,37,49,38,39,40,42,43,44,45,46,47,41,48/E:(1,2)(4,5)(7,8)(15,16)(18,19)(22,23)(33,34)(43,44)(46,47)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;s2;;;;s3d11;d12s13;s5d6;d4;s7d8;s9;s11d19;s12;d13;d21s22;d10s17;s14;s15s25;;;;;;;;s16s27;s28;s29;s17;s18w37;d27;;s20s27;s19s30;s21s31;s22s32;s23s33;s35;s36;s37d40s46s47;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;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;/rC:;-.8675,.4975,0;2.359,-6.6475,0;.8675,.4975,0;2.3753,-.6397,0;4.1102,-.6448,0;2.3782,.3655,0;4.1132,.3604,0;1.493,-6.1475,0;-.8675,1.5027,0;3.2309,-5.1474,0;3.4518,-8.0167,0;4.9505,-8.8908,0;3.228,-6.1526,0;4.4518,-8.024,0;3.2413,-1.1397,0;.8675,1.5027,0;3.2472,.8707,0;1.4959,-5.1423,0;2.3649,-4.6371,0;2.9454,-8.885,0;4.4441,-9.7591,0;3.4389,-9.7606,0;0,2.0104,0;4.0918,-6.6564,0;4.9556,-7.1602,0;3.2354,-3.1397,0;5.3886,3.3644,0;2.3974,6.3732,0;-.2361,-5.1423,0;.7018,-8.0025,0;6.3169,-11.2774,0;1.9352,-10.6201,0;3.2383,-2.1397,0;4.3886,3.3673,0;2.3945,5.3732,0;2.3856,2.3732,0;3.2502,1.8707,0;4.0999,-3.6423,0;1.3886,3.3762,0;2.3679,-3.6371,0;.6299,-4.6423,0;1.1954,-8.8722,0;5.3169,-11.2759,0;2.9351,-10.6245,0;3.3886,3.3703,0;2.3915,4.3732,0;2.3886,3.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.3575,-7.1475,0;1.3001,.2469,0;1.9419,-.889,0;4.5422,-.8967,0;1.9452,.6155,0;4.5477,.6079,0;1.0596,-6.3968,0;-1.3012,1.7514,0;3.6654,-4.9,0;3.2043,-7.5823,0;5.4505,-8.8923,0;3.8399,-7.0883,0;4.3437,-6.2245,0;5.2075,-6.7283,0;5.3875,-7.4121,0;5.39,3.8644,0;5.3871,2.8644,0;5.8886,3.3629,0;1.8974,6.3747,0;2.8974,6.3717,0;2.3989,6.8732,0;.0139,-5.5753,0;-.4861,-4.7093,0;-.6691,-5.3923,0;1.1366,-7.7557,0;.267,-8.2493,0;.455,-7.5677,0;6.3176,-10.7774,0;6.3162,-11.7774,0;6.8169,-11.2781,0;1.9374,-10.1201,0;1.933,-11.1201,0;1.4352,-10.6179,0;2.7383,-2.1382,0;3.7383,-2.1412,0;4.3871,2.8673,0;4.39,3.8673,0;2.8945,5.3717,0;1.8945,5.3747,0;
Duplicates	CHEMBL5187884_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t1.sdf