CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188897_s0_t1 (2530907)

Formula C₃₇H₄₂NO₉P

MW 675.71

InChIKey RQGDWDIBRJLRDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

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 8.47

logP 7.9987

PSA 120.92

MR 186.413

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.79494

PM7_Total_Energy_ev -8130.54025

PM7_Electronic_Energy_ev -90688.41281

PM7_Dipole_Debye 6.10476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 601.89

PM7_COSMO_Volue_cubic_ang 850.81

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 2.617848891181021

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

SMILES c1ccc(cc1)C(=Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)CCc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(CCc2cc(OC)c(c(c2)OC)OC)ccc1OC)/c1ccccc1)OCC

InChI 1/C37H42NO9P/c1-7-45-48(40,46-8-2)37(29-12-10-9-11-13-29)38-30-19-16-27(17-20-30)25-35(39)47-32-22-26(18-21-31(32)41-3)14-15-28-23-33(42-4)36(44-6)34(24-28)43-5/h9-13,16-24H,7-8,14-15,25H2,1-6H3

InChI_3D 1S/C37H42NO9P/c1-7-45-48(40,46-8-2)37(29-12-10-9-11-13-29)38-30-19-16-27(17-20-30)25-35(39)47-32-22-26(18-21-31(32)41-3)14-15-28-23-33(42-4)36(44-6)34(24-28)43-5/h9-13,16-24H,7-8,14-15,25H2,1-6H3/b38-37+

AuxInfo 1/0/N:28,29,30,31,32,33,35,36,1,2,3,5,6,25,26,7,8,4,9,10,11,12,13,14,34,15,17,16,18,19,20,21,22,23,27,24,37,38,39,40,42,43,44,45,46,47,41,48/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)(19,20)(23,24)(33,34)(42,43)(45,46)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;;;;s4d12;d13s14;s7d8;d5s6;s9d10;s11;s12d20;s13;d14;d22s23;s15;s16s25;;;;;;;;s17s27;s28;s29;s18;s19w37;d27;;s21s27;s20s30;s22s31;s23s32;s24s33;s35;s36;s37d40s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;.8675,.4975,0;9.3278,.375,0;-.8675,1.5027,0;.8675,1.5027,0;3.258,1.8777,0;4.1255,3.3802,0;2.3875,2.3803,0;3.255,3.8828,0;8.4632,-.1275,0;8.4602,1.8776,0;12.7948,2.3675,0;11.9295,3.8713,0;9.3307,1.375,0;11.9309,2.8713,0;4.1226,2.3802,0;0,2.0104,0;2.3816,3.3854,0;7.5927,.3751,0;7.5867,1.3802,0;13.6661,2.8688,0;12.8007,4.3726,0;13.6735,3.8739,0;10.1974,1.8738,0;11.0642,2.3725,0;5.8547,1.3802,0;.634,6.8585,0;-3.4641,5.7604,0;6.7311,-1.1275,0;14.5255,1.365,0;13.6645,5.8739,0;15.4055,3.8714,0;4.9887,1.8802,0;.134,5.9925,0;-2.5981,5.2604,0;0,3.7604,0;.866,4.2604,0;5.8547,.3802,0;-1.366,3.3944,0;6.7207,1.8802,0;6.7281,-.1275,0;14.5299,2.365,0;12.7992,5.3726,0;14.5402,4.3727,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.7608,.125,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2588,1.3777,0;4.5589,3.6296,0;1.9552,2.129,0;3.2565,4.3828,0;8.4639,-.6275,0;8.4616,2.3776,0;12.7934,1.8675,0;11.4965,4.1213,0;10.4468,1.4404,0;9.9481,2.3071,0;10.8148,2.8059,0;11.3136,1.9391,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;7.2311,-1.126,0;6.2311,-1.129,0;6.7325,-1.6275,0;14.0255,1.3672,0;15.0255,1.3628,0;14.5233,.865,0;13.9152,5.4413,0;13.4139,6.3066,0;14.0972,6.1246,0;15.1549,3.4388,0;15.6561,4.3041,0;15.8382,3.6208,0;5.2387,2.3132,0;4.7387,1.4472,0;.567,5.7425,0;-.299,6.2425,0;-2.3481,5.6934,0;-2.8481,4.8274,0;

Duplicates CHEMBL5188897_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188897_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188897_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188897_s0_t1.sdf

Formula	C₃₇H₄₂NO₉P
MW	675.71
InChIKey	RQGDWDIBRJLRDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
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	8.47
logP	7.9987
PSA	120.92
MR	186.413
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.79494
PM7_Total_Energy_ev	-8130.54025
PM7_Electronic_Energy_ev	-90688.41281
PM7_Dipole_Debye	6.10476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	601.89
PM7_COSMO_Volue_cubic_ang	850.81
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	2.617848891181021
OPENEYE_Name	[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-[4-[(~{E})-[diethoxyphosphoryl(phenyl)methylene]amino]phenyl]acetate
SMILES	c1ccc(cc1)C(=Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)CCc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(CCc2cc(OC)c(c(c2)OC)OC)ccc1OC)/c1ccccc1)OCC
InChI	1/C37H42NO9P/c1-7-45-48(40,46-8-2)37(29-12-10-9-11-13-29)38-30-19-16-27(17-20-30)25-35(39)47-32-22-26(18-21-31(32)41-3)14-15-28-23-33(42-4)36(44-6)34(24-28)43-5/h9-13,16-24H,7-8,14-15,25H2,1-6H3
InChI_3D	1S/C37H42NO9P/c1-7-45-48(40,46-8-2)37(29-12-10-9-11-13-29)38-30-19-16-27(17-20-30)25-35(39)47-32-22-26(18-21-31(32)41-3)14-15-28-23-33(42-4)36(44-6)34(24-28)43-5/h9-13,16-24H,7-8,14-15,25H2,1-6H3/b38-37+
AuxInfo	1/0/N:28,29,30,31,32,33,35,36,1,2,3,5,6,25,26,7,8,4,9,10,11,12,13,14,34,15,17,16,18,19,20,21,22,23,27,24,37,38,39,40,42,43,44,45,46,47,41,48/E:(1,2)(4,5)(7,8)(10,11)(12,13)(16,17)(19,20)(23,24)(33,34)(42,43)(45,46)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;;;;s4d12;d13s14;s7d8;d5s6;s9d10;s11;s12d20;s13;d14;d22s23;s15;s16s25;;;;;;;;s17s27;s28;s29;s18;s19w37;d27;;s21s27;s20s30;s22s31;s23s32;s24s33;s35;s36;s37d40s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;.8675,.4975,0;9.3278,.375,0;-.8675,1.5027,0;.8675,1.5027,0;3.258,1.8777,0;4.1255,3.3802,0;2.3875,2.3803,0;3.255,3.8828,0;8.4632,-.1275,0;8.4602,1.8776,0;12.7948,2.3675,0;11.9295,3.8713,0;9.3307,1.375,0;11.9309,2.8713,0;4.1226,2.3802,0;0,2.0104,0;2.3816,3.3854,0;7.5927,.3751,0;7.5867,1.3802,0;13.6661,2.8688,0;12.8007,4.3726,0;13.6735,3.8739,0;10.1974,1.8738,0;11.0642,2.3725,0;5.8547,1.3802,0;.634,6.8585,0;-3.4641,5.7604,0;6.7311,-1.1275,0;14.5255,1.365,0;13.6645,5.8739,0;15.4055,3.8714,0;4.9887,1.8802,0;.134,5.9925,0;-2.5981,5.2604,0;0,3.7604,0;.866,4.2604,0;5.8547,.3802,0;-1.366,3.3944,0;6.7207,1.8802,0;6.7281,-.1275,0;14.5299,2.365,0;12.7992,5.3726,0;14.5402,4.3727,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.7608,.125,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2588,1.3777,0;4.5589,3.6296,0;1.9552,2.129,0;3.2565,4.3828,0;8.4639,-.6275,0;8.4616,2.3776,0;12.7934,1.8675,0;11.4965,4.1213,0;10.4468,1.4404,0;9.9481,2.3071,0;10.8148,2.8059,0;11.3136,1.9391,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;7.2311,-1.126,0;6.2311,-1.129,0;6.7325,-1.6275,0;14.0255,1.3672,0;15.0255,1.3628,0;14.5233,.865,0;13.9152,5.4413,0;13.4139,6.3066,0;14.0972,6.1246,0;15.1549,3.4388,0;15.6561,4.3041,0;15.8382,3.6208,0;5.2387,2.3132,0;4.7387,1.4472,0;.567,5.7425,0;-.299,6.2425,0;-2.3481,5.6934,0;-2.8481,4.8274,0;
Duplicates	CHEMBL5188897_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188897_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188897_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188897_s0_t1.sdf