CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187884_s0_t0 (2529822)

Formula C₃₇H₄₁ClNO₉P

MW 710.16

InChIKey TYRAMBLYPALITM-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 -307.91509

PM7_Total_Energy_ev -8383.60297

PM7_Electronic_Energy_ev -95225.72491

PM7_Dipole_Debye 4.38983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.138

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 609.57

PM7_COSMO_Volue_cubic_ang 867.78

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.138

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 2.3965993498049416

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

SMILES c1ccc(c(c1)C(Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)C=Cc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC)Cl

Canonical_SMILES CCOP(=O)([C@@H](c1ccccc1Cl)Nc1ccc(cc1)CC(=O)Oc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)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/h9-23,37,39H,7-8,24H2,1-6H3

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/h9-23,37,39H,7-8,24H2,1-6H3/b14-13-/t37-/m0/s1

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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;s2;;;;s3d11;d12s13;s5d6;d4;s7d8;s9;s11d19;s12;d13;d21s22;d10s17;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:;-.8675,.4975,0;10.7558,1.9735,0;.8675,.4975,0;4.7479,1.9927,0;4.7428,.2577,0;3.7427,1.9957,0;3.7376,.2607,0;10.2557,1.1075,0;-.8675,1.5027,0;9.2556,2.8455,0;13.2684,4.5584,0;11.7697,5.4325,0;10.2608,2.8425,0;12.2684,4.5657,0;5.2428,1.1238,0;.8675,1.5027,0;3.2324,1.1297,0;9.2505,1.1105,0;8.7454,1.9795,0;13.7749,5.4267,0;12.2761,6.3008,0;13.2813,6.3023,0;0,2.0104,0;10.7646,3.7063,0;11.7646,3.7019,0;7.2428,1.1179,0;3.84,4.36,0;-.2548,5.4701,0;9.2505,-.6216,0;16.0184,4.5442,0;10.7774,7.169,0;14.7851,7.1618,0;6.2428,1.1208,0;2.9725,3.8625,0;.2427,4.6026,0;1.735,2.0001,0;2.2324,1.1326,0;7.7403,.2504,0;.3701,2.3702,0;7.7454,1.9824,0;8.7505,.2444,0;15.5248,5.4139,0;11.7774,7.1676,0;13.7851,7.1662,0;2.1051,3.3651,0;.7401,3.7351,0;1.2376,2.8676,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;11.2558,1.9721,0;1.3001,.2469,0;4.9998,2.4246,0;4.9921,-.1757,0;3.4953,2.4302,0;3.4876,-.1723,0;10.5051,.6741,0;-1.3012,1.7514,0;9.0082,3.2799,0;13.5159,4.124,0;11.2697,5.434,0;10.5165,4.1404,0;12.0127,3.2678,0;4.0888,3.9262,0;4.2738,4.6087,0;3.5913,4.7937,0;-.6885,5.2214,0;-.5035,5.9039,0;.179,5.7189,0;9.6835,-.3716,0;8.8175,-.8716,0;9.5005,-1.0546,0;15.5836,4.2974,0;16.4533,4.791,0;16.2652,4.1094,0;10.7767,6.669,0;10.7781,7.669,0;10.2774,7.1698,0;14.7829,6.6618,0;14.7873,7.6618,0;15.2851,7.1596,0;6.2443,1.6208,0;6.2413,.6208,0;3.2213,3.4288,0;2.7238,4.2963,0;.6764,4.8514,0;-.1911,4.3539,0;2.1687,2.2489,0;1.9812,.7004,0;

Duplicates CHEMBL5187884_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t0.sdf

Formula	C₃₇H₄₁ClNO₉P
MW	710.16
InChIKey	TYRAMBLYPALITM-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	-307.91509
PM7_Total_Energy_ev	-8383.60297
PM7_Electronic_Energy_ev	-95225.72491
PM7_Dipole_Debye	4.38983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.138
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	609.57
PM7_COSMO_Volue_cubic_ang	867.78
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.138
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	2.3965993498049416
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] 2-[4-[[(~{S})-(2-chlorophenyl)-diethoxyphosphoryl-methyl]amino]phenyl]acetate
SMILES	c1ccc(c(c1)C(Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)C=Cc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC)Cl
Canonical_SMILES	CCOP(=O)([C@@H](c1ccccc1Cl)Nc1ccc(cc1)CC(=O)Oc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)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/h9-23,37,39H,7-8,24H2,1-6H3
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/h9-23,37,39H,7-8,24H2,1-6H3/b14-13-/t37-/m0/s1
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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;s2;;;;s3d11;d12s13;s5d6;d4;s7d8;s9;s11d19;s12;d13;d21s22;d10s17;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:;-.8675,.4975,0;10.7558,1.9735,0;.8675,.4975,0;4.7479,1.9927,0;4.7428,.2577,0;3.7427,1.9957,0;3.7376,.2607,0;10.2557,1.1075,0;-.8675,1.5027,0;9.2556,2.8455,0;13.2684,4.5584,0;11.7697,5.4325,0;10.2608,2.8425,0;12.2684,4.5657,0;5.2428,1.1238,0;.8675,1.5027,0;3.2324,1.1297,0;9.2505,1.1105,0;8.7454,1.9795,0;13.7749,5.4267,0;12.2761,6.3008,0;13.2813,6.3023,0;0,2.0104,0;10.7646,3.7063,0;11.7646,3.7019,0;7.2428,1.1179,0;3.84,4.36,0;-.2548,5.4701,0;9.2505,-.6216,0;16.0184,4.5442,0;10.7774,7.169,0;14.7851,7.1618,0;6.2428,1.1208,0;2.9725,3.8625,0;.2427,4.6026,0;1.735,2.0001,0;2.2324,1.1326,0;7.7403,.2504,0;.3701,2.3702,0;7.7454,1.9824,0;8.7505,.2444,0;15.5248,5.4139,0;11.7774,7.1676,0;13.7851,7.1662,0;2.1051,3.3651,0;.7401,3.7351,0;1.2376,2.8676,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;11.2558,1.9721,0;1.3001,.2469,0;4.9998,2.4246,0;4.9921,-.1757,0;3.4953,2.4302,0;3.4876,-.1723,0;10.5051,.6741,0;-1.3012,1.7514,0;9.0082,3.2799,0;13.5159,4.124,0;11.2697,5.434,0;10.5165,4.1404,0;12.0127,3.2678,0;4.0888,3.9262,0;4.2738,4.6087,0;3.5913,4.7937,0;-.6885,5.2214,0;-.5035,5.9039,0;.179,5.7189,0;9.6835,-.3716,0;8.8175,-.8716,0;9.5005,-1.0546,0;15.5836,4.2974,0;16.4533,4.791,0;16.2652,4.1094,0;10.7767,6.669,0;10.7781,7.669,0;10.2774,7.1698,0;14.7829,6.6618,0;14.7873,7.6618,0;15.2851,7.1596,0;6.2443,1.6208,0;6.2413,.6208,0;3.2213,3.4288,0;2.7238,4.2963,0;.6764,4.8514,0;-.1911,4.3539,0;2.1687,2.2489,0;1.9812,.7004,0;
Duplicates	CHEMBL5187884_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187884_s0_t0.sdf