CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187889_p7 (2529831)

Formula C₃₅H₃₁NO₇

MW 577.63

InChIKey XMCLUQKUTCSVAP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.39

logP 6.3116

PSA 110.64

MR 167.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.63738

PM7_Total_Energy_ev -6968.27041

PM7_Electronic_Energy_ev -68761.12391

PM7_Dipole_Debye 8.54348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 566.17

PM7_COSMO_Volue_cubic_ang 685.09

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.3432326486817905

OPENEYE_Name (1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccccc5oc(=O)c4)C[NH+]6CC(CC6C(=O)[O-])O

Canonical_SMILES O=c1cc(Oc2cc(ccc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)OCc2cccc(c2C)c2ccccc2)c2c(o1)cccc2

InChI 1/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/f/h36H

InChI_3D 1S/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/p+1/t26-,30+/m1/s1

AuxInfo 1/1/N:33,1,2,3,4,5,6,7,8,11,10,9,13,12,14,29,15,25,34,30,35,21,16,20,19,32,23,17,18,31,22,24,26,27,28,36,41,37,38,40,43,42,39/E:(3,4)(8,9)(39,40)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s6;;s5;d12;;d7s8;s9s16;d10;d11;s12;d17s19;d13s18;s14d15;s15d20;;s18d25;s25;;;;s28s29;s29s30;s21;s20;s19;s30s31s34;d27;d28;s22s27;s28;s32;s24s26;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s41;s36;/rC:-9.5288,8.6569,0;-8.5539,8.8798,0;-9.8287,7.7029,0;3.6131,5.5437,0;3.9216,6.501,0;-6.6011,4.2002,0;-7.872,8.1412,0;-9.1468,6.9643,0;-7.2794,4.935,0;2.6343,5.3362,0;-5.6243,4.4146,0;-2.3259,3.3682,0;3.2513,7.2508,0;-2.9967,4.1099,0;-1.7131,5.2775,0;-8.165,7.1797,0;-6.9779,5.8939,0;1.9605,6.0751,0;-5.3228,5.3735,0;-1.3437,3.5823,0;-5.9981,6.118,0;2.268,7.0339,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3035,6.6067,0;.9816,5.8632,0;.6112,7.5655,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.6981,7.072,0;-.673,2.8406,0;-4.3461,5.5878,0;.5008,1.5426,0;-.0614,8.3055,0;-2.7143,.8292,0;1.597,7.781,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-3.3693,5.8022,0;-9.868,9.0242,0;-8.406,9.3574,0;-10.3166,7.5935,0;3.948,5.1725,0;4.4108,6.6046,0;-6.7511,3.7232,0;-7.3846,8.2527,0;-9.2968,6.4873,0;-7.7673,4.8257,0;2.4811,4.8602,0;-5.2868,4.0457,0;-2.4787,2.8921,0;3.4049,7.7267,0;-3.4852,4.0035,0;-1.5625,5.7542,0;-.185,6.5002,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-6.1751,7.222,0;-5.2212,6.922,0;-5.5482,7.549,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.2389,5.0995,0;-4.4532,6.0762,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5187889_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p7.sdf

Formula	C₃₅H₃₁NO₇
MW	577.63
InChIKey	XMCLUQKUTCSVAP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.39
logP	6.3116
PSA	110.64
MR	167.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.63738
PM7_Total_Energy_ev	-6968.27041
PM7_Electronic_Energy_ev	-68761.12391
PM7_Dipole_Debye	8.54348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	566.17
PM7_COSMO_Volue_cubic_ang	685.09
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.3432326486817905
OPENEYE_Name	(1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccccc5oc(=O)c4)C[NH+]6CC(CC6C(=O)[O-])O
Canonical_SMILES	O=c1cc(Oc2cc(ccc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)OCc2cccc(c2C)c2ccccc2)c2c(o1)cccc2
InChI	1/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/f/h36H
InChI_3D	1S/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/p+1/t26-,30+/m1/s1
AuxInfo	1/1/N:33,1,2,3,4,5,6,7,8,11,10,9,13,12,14,29,15,25,34,30,35,21,16,20,19,32,23,17,18,31,22,24,26,27,28,36,41,37,38,40,43,42,39/E:(3,4)(8,9)(39,40)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s6;;s5;d12;;d7s8;s9s16;d10;d11;s12;d17s19;d13s18;s14d15;s15d20;;s18d25;s25;;;;s28s29;s29s30;s21;s20;s19;s30s31s34;d27;d28;s22s27;s28;s32;s24s26;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s41;s36;/rC:-9.5288,8.6569,0;-8.5539,8.8798,0;-9.8287,7.7029,0;3.6131,5.5437,0;3.9216,6.501,0;-6.6011,4.2002,0;-7.872,8.1412,0;-9.1468,6.9643,0;-7.2794,4.935,0;2.6343,5.3362,0;-5.6243,4.4146,0;-2.3259,3.3682,0;3.2513,7.2508,0;-2.9967,4.1099,0;-1.7131,5.2775,0;-8.165,7.1797,0;-6.9779,5.8939,0;1.9605,6.0751,0;-5.3228,5.3735,0;-1.3437,3.5823,0;-5.9981,6.118,0;2.268,7.0339,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3035,6.6067,0;.9816,5.8632,0;.6112,7.5655,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.6981,7.072,0;-.673,2.8406,0;-4.3461,5.5878,0;.5008,1.5426,0;-.0614,8.3055,0;-2.7143,.8292,0;1.597,7.781,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-3.3693,5.8022,0;-9.868,9.0242,0;-8.406,9.3574,0;-10.3166,7.5935,0;3.948,5.1725,0;4.4108,6.6046,0;-6.7511,3.7232,0;-7.3846,8.2527,0;-9.2968,6.4873,0;-7.7673,4.8257,0;2.4811,4.8602,0;-5.2868,4.0457,0;-2.4787,2.8921,0;3.4049,7.7267,0;-3.4852,4.0035,0;-1.5625,5.7542,0;-.185,6.5002,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-6.1751,7.222,0;-5.2212,6.922,0;-5.5482,7.549,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.2389,5.0995,0;-4.4532,6.0762,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5187889_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p7.sdf