CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195782_p7 (2538512)

Formula C₃₃H₂₆N₂O₆

MW 546.58

InChIKey MIDWMMMZFGNMGJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 6.39028

PSA 114.2

MR 158.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.60332

PM7_Total_Energy_ev -6545.24044

PM7_Electronic_Energy_ev -62623.82287

PM7_Dipole_Debye 7.73017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 536.68

PM7_COSMO_Volue_cubic_ang 641.03

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.343785908307937

OPENEYE_Name (1~{R},2~{R})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CCCC6C(=O)[O-]

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@H+]1CCC[C@@H]1C(=O)O

InChI 1/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/f/h35H

InChI_3D 1S/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/p+1/t28-/m1/s1

AuxInfo 1/1/N:2,3,4,28,5,10,6,7,29,11,8,12,9,30,13,14,24,1,32,33,15,19,16,20,22,17,18,31,23,25,26,21,27,34,35,36,37,39,41,40,38/E:(37,38)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s27s29;s20;s19;t1;s30s31s32;d26;d27;s21s26;s27;s23s25;s22s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s35;/rC:-.4537,9.0959,0;-6.0713,-2.5504,0;-6.7513,-1.8004,0;-3.0809,9.4285,0;-2.1017,9.6314,0;-5.0793,-2.338,0;-6.4394,-.8381,0;-3.784,-1.166,0;-3.4774,-.2052,0;-3.3937,8.4732,0;-1.0324,4.538,0;-1.7031,5.2798,0;-1.7448,7.9334,0;-2.9934,4.1197,0;-1.4321,8.8887,0;-4.7753,-1.3753,0;-5.4553,-.6253,0;-4.1546,.5459,0;-2.7272,7.7208,0;-1.3437,3.5823,0;-5.1382,.3362,0;-2.682,5.0754,0;-2.3258,3.3682,0;-4.517,2.2455,0;-3.8462,1.4972,0;-5.5005,2.0357,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-3.0384,6.7705,0;.5246,9.303,0;.5008,1.5426,0;-6.1694,2.779,0;3.1899,2.4653,0;-5.8133,1.0777,0;1.6908,3.333,0;-2.8679,1.7043,0;-3.3495,5.8201,0;-6.2246,-3.0263,0;-7.2402,-1.9053,0;-3.4141,9.8013,0;-1.9461,10.1066,0;-4.743,-2.7079,0;-6.7747,-.4672,0;-3.4487,-1.5369,0;-2.9886,-.0998,0;-3.8833,8.3718,0;-.5434,4.6423,0;-1.5482,5.7552,0;-1.41,7.5621,0;-3.4829,4.0176,0;-4.3621,2.7209,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.5135,6.926,0;-2.5632,6.6149,0;.835,1.9145,0;

Duplicates CHEMBL5195782_p7;CHEMBL5206666_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p7.sdf

Formula	C₃₃H₂₆N₂O₆
MW	546.58
InChIKey	MIDWMMMZFGNMGJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	6.39028
PSA	114.2
MR	158.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.60332
PM7_Total_Energy_ev	-6545.24044
PM7_Electronic_Energy_ev	-62623.82287
PM7_Dipole_Debye	7.73017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	536.68
PM7_COSMO_Volue_cubic_ang	641.03
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.343785908307937
OPENEYE_Name	(1~{R},2~{R})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CCCC6C(=O)[O-]
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@H+]1CCC[C@@H]1C(=O)O
InChI	1/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/f/h35H
InChI_3D	1S/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/p+1/t28-/m1/s1
AuxInfo	1/1/N:2,3,4,28,5,10,6,7,29,11,8,12,9,30,13,14,24,1,32,33,15,19,16,20,22,17,18,31,23,25,26,21,27,34,35,36,37,39,41,40,38/E:(37,38)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s27s29;s20;s19;t1;s30s31s32;d26;d27;s21s26;s27;s23s25;s22s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s35;/rC:-.4537,9.0959,0;-6.0713,-2.5504,0;-6.7513,-1.8004,0;-3.0809,9.4285,0;-2.1017,9.6314,0;-5.0793,-2.338,0;-6.4394,-.8381,0;-3.784,-1.166,0;-3.4774,-.2052,0;-3.3937,8.4732,0;-1.0324,4.538,0;-1.7031,5.2798,0;-1.7448,7.9334,0;-2.9934,4.1197,0;-1.4321,8.8887,0;-4.7753,-1.3753,0;-5.4553,-.6253,0;-4.1546,.5459,0;-2.7272,7.7208,0;-1.3437,3.5823,0;-5.1382,.3362,0;-2.682,5.0754,0;-2.3258,3.3682,0;-4.517,2.2455,0;-3.8462,1.4972,0;-5.5005,2.0357,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-3.0384,6.7705,0;.5246,9.303,0;.5008,1.5426,0;-6.1694,2.779,0;3.1899,2.4653,0;-5.8133,1.0777,0;1.6908,3.333,0;-2.8679,1.7043,0;-3.3495,5.8201,0;-6.2246,-3.0263,0;-7.2402,-1.9053,0;-3.4141,9.8013,0;-1.9461,10.1066,0;-4.743,-2.7079,0;-6.7747,-.4672,0;-3.4487,-1.5369,0;-2.9886,-.0998,0;-3.8833,8.3718,0;-.5434,4.6423,0;-1.5482,5.7552,0;-1.41,7.5621,0;-3.4829,4.0176,0;-4.3621,2.7209,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.5135,6.926,0;-2.5632,6.6149,0;.835,1.9145,0;
Duplicates	CHEMBL5195782_p7;CHEMBL5206666_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p7.sdf