CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191051_s0_t1 (2533325)

Formula C₃₇H₄₁ClNO₉P

MW 710.16

InChIKey KDGPFAJISDTSGS-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 -314.89867

PM7_Total_Energy_ev -8383.94852

PM7_Electronic_Energy_ev -94520.32857

PM7_Dipole_Debye 7.07266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 611.27

PM7_COSMO_Volue_cubic_ang 862.8

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.8234068967733643

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

SMILES c1cc(c(cc1CCc2cc(c(c(c2)OC)OC)OC)OC(=O)Cc3ccc(cc3)N=C(c4ccc(cc4)Cl)P(=O)(OCC)OCC)OC

Canonical_SMILES CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(ccc1OC)CCc1cc(OC)c(c(c1)OC)OC)/c1ccc(cc1)Cl)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/h11-23H,7-10,24H2,1-6H3

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/h11-23H,7-10,24H2,1-6H3/b39-37+

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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;;;;s1d11;d12s13;s2d3;s4d5;s6d7;s8;s11d19;s12;d13;d21s22;s9d10;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:;.0015,6.0079,0;-1.7335,6.0079,0;1.5126,7.1458,0;2.3801,8.6483,0;.0015,7.0131,0;-1.7335,7.0131,0;-.8675,.4975,0;2.3832,6.6432,0;3.2507,8.1457,0;.8675,1.5027,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,.4975,0;3.4634,-1.0063,0;-.866,5.5104,0;1.5155,8.1458,0;-.866,7.5208,0;-.8675,1.5027,0;0,2.0104,0;5.1985,-1.0089,0;4.3288,-2.5102,0;5.203,-2.014,0;3.2566,7.1406,0;1.7328,-.0038,0;2.5981,-.505,0;-.866,3.5104,0;-3,10.0208,0;0,13.0208,0;-2.5995,1.4976,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;-.866,4.5104,0;-2,10.0208,0;0,12.0208,0;0,9.0208,0;-.866,8.5208,0;-1.7321,3.0104,0;1,10.0208,0;0,3.0104,0;-1.735,2.0001,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;-1,10.0208,0;0,11.0208,0;0,10.0208,0;4.1226,6.6406,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;1.0793,6.8964,0;2.3794,9.1483,0;.4352,7.2618,0;-2.1673,7.2618,0;-1.3001,.2469,0;2.3817,6.1432,0;3.6829,8.397,0;1.3012,1.7514,0;4.3287,-.005,0;3.0253,-2.255,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-3,10.5208,0;-3,9.5208,0;-3.5,10.0208,0;.5,13.0208,0;-.5,13.0208,0;0,13.5208,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;6.6857,-1.5831,0;7.1844,-2.4499,0;7.3684,-1.7671,0;-1.366,4.5104,0;-.366,4.5104,0;-2,9.5208,0;-2,10.5208,0;-.5,12.0208,0;.5,12.0208,0;

Duplicates CHEMBL5191051_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t1.sdf

Formula	C₃₇H₄₁ClNO₉P
MW	710.16
InChIKey	KDGPFAJISDTSGS-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	-314.89867
PM7_Total_Energy_ev	-8383.94852
PM7_Electronic_Energy_ev	-94520.32857
PM7_Dipole_Debye	7.07266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	611.27
PM7_COSMO_Volue_cubic_ang	862.8
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.8234068967733643
OPENEYE_Name	[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-[4-[(~{E})-[(4-chlorophenyl)-diethoxyphosphoryl-methylene]amino]phenyl]acetate
SMILES	c1cc(c(cc1CCc2cc(c(c(c2)OC)OC)OC)OC(=O)Cc3ccc(cc3)N=C(c4ccc(cc4)Cl)P(=O)(OCC)OCC)OC
Canonical_SMILES	CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(ccc1OC)CCc1cc(OC)c(c(c1)OC)OC)/c1ccc(cc1)Cl)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/h11-23H,7-10,24H2,1-6H3
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/h11-23H,7-10,24H2,1-6H3/b39-37+
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:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;;;;s1d11;d12s13;s2d3;s4d5;s6d7;s8;s11d19;s12;d13;d21s22;s9d10;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:;.0015,6.0079,0;-1.7335,6.0079,0;1.5126,7.1458,0;2.3801,8.6483,0;.0015,7.0131,0;-1.7335,7.0131,0;-.8675,.4975,0;2.3832,6.6432,0;3.2507,8.1457,0;.8675,1.5027,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,.4975,0;3.4634,-1.0063,0;-.866,5.5104,0;1.5155,8.1458,0;-.866,7.5208,0;-.8675,1.5027,0;0,2.0104,0;5.1985,-1.0089,0;4.3288,-2.5102,0;5.203,-2.014,0;3.2566,7.1406,0;1.7328,-.0038,0;2.5981,-.505,0;-.866,3.5104,0;-3,10.0208,0;0,13.0208,0;-2.5995,1.4976,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;-.866,4.5104,0;-2,10.0208,0;0,12.0208,0;0,9.0208,0;-.866,8.5208,0;-1.7321,3.0104,0;1,10.0208,0;0,3.0104,0;-1.735,2.0001,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;-1,10.0208,0;0,11.0208,0;0,10.0208,0;4.1226,6.6406,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;1.0793,6.8964,0;2.3794,9.1483,0;.4352,7.2618,0;-2.1673,7.2618,0;-1.3001,.2469,0;2.3817,6.1432,0;3.6829,8.397,0;1.3012,1.7514,0;4.3287,-.005,0;3.0253,-2.255,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-3,10.5208,0;-3,9.5208,0;-3.5,10.0208,0;.5,13.0208,0;-.5,13.0208,0;0,13.5208,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;6.6857,-1.5831,0;7.1844,-2.4499,0;7.3684,-1.7671,0;-1.366,4.5104,0;-.366,4.5104,0;-2,9.5208,0;-2,10.5208,0;-.5,12.0208,0;.5,12.0208,0;
Duplicates	CHEMBL5191051_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191051_s0_t1.sdf