CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195121_p7 (2537794)

Formula C₃₃H₂₉NO₈

MW 567.59

InChIKey YLPXVSUNSWWAAF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.14

logP 5.498

PSA 119.87

MR 161.571

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.7664

PM7_Total_Energy_ev -6990.46612

PM7_Electronic_Energy_ev -67205.27308

PM7_Dipole_Debye 8.60249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 552.68

PM7_COSMO_Volue_cubic_ang 658.52

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.306474108322325

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

SMILES c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(ccc4C[NH+]5CC(CC5C(=O)[O-])O)OCc6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1C[C@@H](C[C@H]1C(=O)O)O

InChI 1/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/f/h34H

InChI_3D 1S/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/p+1/t23-,28+/m1/s1

AuxInfo 1/1/N:31,1,2,3,4,7,8,9,5,10,11,12,6,27,13,23,32,28,33,17,14,18,30,20,21,15,16,29,22,24,25,19,26,34,39,35,36,38,41,42,40,37/E:(6,7)(10,11)(37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d9;;d3s5;d4s14;s6;s7d8;s9;s15d16;s10d11;s12d13;s13d18;;s16d23;s23;;;;s26s27;s27s28;;s18;s17;s28s29s32;d25;d26;s19s25;s26;s30;s22s24;s20s31;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s34;/rC:5.2318,7.6714,0;4.5537,8.4232,0;4.9211,6.7058,0;3.565,8.2093,0;3.6252,5.5343,0;2.6385,5.3256,0;-4.2311,8.0354,0;-4.7564,6.3819,0;-2.3259,3.3682,0;-5.1891,8.3398,0;-5.7144,6.6862,0;-2.9967,4.1099,0;-1.7131,5.2775,0;3.9328,6.4998,0;3.2547,7.2515,0;1.959,6.0747,0;-4.0196,7.058,0;-1.3437,3.5823,0;2.2663,7.0323,0;-5.9356,7.6667,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3043,6.6055,0;.9816,5.8632,0;.6117,7.5631,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-7.103,8.9462,0;-.673,2.8406,0;-3.0665,6.7552,0;.5008,1.5426,0;-.061,8.3031,0;-2.7143,.8292,0;1.5961,7.7783,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-6.8887,7.9694,0;-3.3693,5.8022,0;5.7207,7.7763,0;4.7071,8.8991,0;5.2554,6.334,0;3.2296,8.5801,0;3.9606,5.1636,0;2.4846,4.8499,0;-3.8612,8.3719,0;-4.6485,5.8936,0;-2.4787,2.8921,0;-5.2948,8.8285,0;-6.0828,6.3481,0;-3.4852,4.0035,0;-1.5625,5.7542,0;-.1842,6.4991,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-6.6147,9.0534,0;-7.5914,8.839,0;-7.2102,9.4346,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.59,6.6039,0;-2.9151,7.2318,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5195121_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p7.sdf

Formula	C₃₃H₂₉NO₈
MW	567.59
InChIKey	YLPXVSUNSWWAAF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.14
logP	5.498
PSA	119.87
MR	161.571
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.7664
PM7_Total_Energy_ev	-6990.46612
PM7_Electronic_Energy_ev	-67205.27308
PM7_Dipole_Debye	8.60249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	552.68
PM7_COSMO_Volue_cubic_ang	658.52
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.306474108322325
OPENEYE_Name	(1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(4-methoxyphenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(ccc4C[NH+]5CC(CC5C(=O)[O-])O)OCc6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1C[C@@H](C[C@H]1C(=O)O)O
InChI	1/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/f/h34H
InChI_3D	1S/C33H29NO8/c1-39-24-10-6-20(7-11-24)19-40-25-12-8-22(17-34-18-23(35)14-28(34)33(37)38)29(15-25)41-30-16-31(36)42-32-26-5-3-2-4-21(26)9-13-27(30)32/h2-13,15-16,23,28,35H,14,17-19H2,1H3,(H,37,38)/p+1/t23-,28+/m1/s1
AuxInfo	1/1/N:31,1,2,3,4,7,8,9,5,10,11,12,6,27,13,23,32,28,33,17,14,18,30,20,21,15,16,29,22,24,25,19,26,34,39,35,36,38,41,42,40,37/E:(6,7)(10,11)(37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;s8;d9;;d3s5;d4s14;s6;s7d8;s9;s15d16;s10d11;s12d13;s13d18;;s16d23;s23;;;;s26s27;s27s28;;s18;s17;s28s29s32;d25;d26;s19s25;s26;s30;s22s24;s20s31;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s34;/rC:5.2318,7.6714,0;4.5537,8.4232,0;4.9211,6.7058,0;3.565,8.2093,0;3.6252,5.5343,0;2.6385,5.3256,0;-4.2311,8.0354,0;-4.7564,6.3819,0;-2.3259,3.3682,0;-5.1891,8.3398,0;-5.7144,6.6862,0;-2.9967,4.1099,0;-1.7131,5.2775,0;3.9328,6.4998,0;3.2547,7.2515,0;1.959,6.0747,0;-4.0196,7.058,0;-1.3437,3.5823,0;2.2663,7.0323,0;-5.9356,7.6667,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3043,6.6055,0;.9816,5.8632,0;.6117,7.5631,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-7.103,8.9462,0;-.673,2.8406,0;-3.0665,6.7552,0;.5008,1.5426,0;-.061,8.3031,0;-2.7143,.8292,0;1.5961,7.7783,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-6.8887,7.9694,0;-3.3693,5.8022,0;5.7207,7.7763,0;4.7071,8.8991,0;5.2554,6.334,0;3.2296,8.5801,0;3.9606,5.1636,0;2.4846,4.8499,0;-3.8612,8.3719,0;-4.6485,5.8936,0;-2.4787,2.8921,0;-5.2948,8.8285,0;-6.0828,6.3481,0;-3.4852,4.0035,0;-1.5625,5.7542,0;-.1842,6.4991,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-6.6147,9.0534,0;-7.5914,8.839,0;-7.2102,9.4346,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.59,6.6039,0;-2.9151,7.2318,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5195121_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195121_p7.sdf