CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194706_p7 (2537339)

Formula C₂₈H₂₃Cl₂NO₇

MW 556.4

InChIKey NCPSPFYKYCUETO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

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 2.47

logP 5.643

PSA 110.64

MR 147.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.70827

PM7_Total_Energy_ev -6534.32258

PM7_Electronic_Energy_ev -60262.85993

PM7_Dipole_Debye 7.292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 506.28

PM7_COSMO_Volue_cubic_ang 615.81

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.359

PM7_Electronigativity_ev 5.359

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.587169747689233

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[5-chloro-4-[(2-chlorophenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate

SMILES c1ccc2c(c1)c(cc(=O)o2)Oc3cc(c(cc3C[NH+]4CC(CC4C(=O)[O-])O)Cl)OCc5ccccc5Cl

Canonical_SMILES O=c1cc(Oc2cc(OCc3ccccc3Cl)c(cc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)Cl)c2c(o1)cccc2

InChI 1/C28H23Cl2NO7/c29-20-7-3-1-5-16(20)15-36-26-11-24(37-25-12-27(33)38-23-8-4-2-6-19(23)25)17(9-21(26)30)13-31-14-18(32)10-22(31)28(34)35/h1-9,11-12,18,22,32H,10,13-15H2,(H,34,35)/f/h31H

InChI_3D 1S/C28H23Cl2NO7/c29-20-7-3-1-5-16(20)15-36-26-11-24(37-25-12-27(33)38-23-8-4-2-6-19(23)25)17(9-21(26)30)13-31-14-18(32)10-22(31)28(34)35/h1-9,11-12,18,22,32H,10,13-15H2,(H,34,35)/p+1/t18-,22+/m1/s1

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,9,23,10,19,27,24,28,12,13,26,11,17,18,25,14,15,20,16,21,22,37,38,29,34,30,31,33,36,35,32/E:(34,35)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9;d7s11;d10s13;s10;d8s12;s9d16;;s11d19;s19;;;;s22s23;s23s24;s13;s12;s24s25s27;d21;d22;s14s21;s22;s26;s15s20;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s34;s29;/rC:3.6117,5.5198,0;-6.602,4.2406,0;3.9245,6.4756,0;-7.2739,4.9813,0;2.632,5.3166,0;-5.6234,4.4463,0;3.2575,7.2284,0;-6.9639,5.9375,0;-2.3268,3.3726,0;-1.7057,5.2791,0;1.9614,6.0584,0;-5.3135,5.4026,0;-1.3437,3.5823,0;2.2732,7.0159,0;-1.0382,4.5345,0;-2.6888,5.0694,0;-5.9821,6.153,0;-3.0043,4.1151,0;.3068,6.5973,0;.9817,5.8508,0;.6187,7.5547,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3348,5.6083,0;.5008,1.5426,0;-.0506,8.2977,0;-2.7143,.8292,0;1.6055,7.7659,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6733,4.8995,0;-3.3562,5.814,0;-5.6738,7.1043,0;-3.9823,3.9064,0;3.945,5.147,0;-6.7562,3.7649,0;4.414,6.5771,0;-7.7627,4.8763,0;2.4767,4.8413,0;-5.2891,4.0745,0;3.4131,7.7036,0;-7.2998,6.3079,0;-2.4796,2.8965,0;-1.5508,5.7545,0;-.1822,6.493,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4377,6.0976,0;-4.232,5.119,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5194706_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p7.sdf

Formula	C₂₈H₂₃Cl₂NO₇
MW	556.4
InChIKey	NCPSPFYKYCUETO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
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	2.47
logP	5.643
PSA	110.64
MR	147.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.70827
PM7_Total_Energy_ev	-6534.32258
PM7_Electronic_Energy_ev	-60262.85993
PM7_Dipole_Debye	7.292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	506.28
PM7_COSMO_Volue_cubic_ang	615.81
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.359
PM7_Electronigativity_ev	5.359
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.587169747689233
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[5-chloro-4-[(2-chlorophenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc2c(c1)c(cc(=O)o2)Oc3cc(c(cc3C[NH+]4CC(CC4C(=O)[O-])O)Cl)OCc5ccccc5Cl
Canonical_SMILES	O=c1cc(Oc2cc(OCc3ccccc3Cl)c(cc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)Cl)c2c(o1)cccc2
InChI	1/C28H23Cl2NO7/c29-20-7-3-1-5-16(20)15-36-26-11-24(37-25-12-27(33)38-23-8-4-2-6-19(23)25)17(9-21(26)30)13-31-14-18(32)10-22(31)28(34)35/h1-9,11-12,18,22,32H,10,13-15H2,(H,34,35)/f/h31H
InChI_3D	1S/C28H23Cl2NO7/c29-20-7-3-1-5-16(20)15-36-26-11-24(37-25-12-27(33)38-23-8-4-2-6-19(23)25)17(9-21(26)30)13-31-14-18(32)10-22(31)28(34)35/h1-9,11-12,18,22,32H,10,13-15H2,(H,34,35)/p+1/t18-,22+/m1/s1
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,9,23,10,19,27,24,28,12,13,26,11,17,18,25,14,15,20,16,21,22,37,38,29,34,30,31,33,36,35,32/E:(34,35)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9;d7s11;d10s13;s10;d8s12;s9d16;;s11d19;s19;;;;s22s23;s23s24;s13;s12;s24s25s27;d21;d22;s14s21;s22;s26;s15s20;s16s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s34;s29;/rC:3.6117,5.5198,0;-6.602,4.2406,0;3.9245,6.4756,0;-7.2739,4.9813,0;2.632,5.3166,0;-5.6234,4.4463,0;3.2575,7.2284,0;-6.9639,5.9375,0;-2.3268,3.3726,0;-1.7057,5.2791,0;1.9614,6.0584,0;-5.3135,5.4026,0;-1.3437,3.5823,0;2.2732,7.0159,0;-1.0382,4.5345,0;-2.6888,5.0694,0;-5.9821,6.153,0;-3.0043,4.1151,0;.3068,6.5973,0;.9817,5.8508,0;.6187,7.5547,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3348,5.6083,0;.5008,1.5426,0;-.0506,8.2977,0;-2.7143,.8292,0;1.6055,7.7659,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6733,4.8995,0;-3.3562,5.814,0;-5.6738,7.1043,0;-3.9823,3.9064,0;3.945,5.147,0;-6.7562,3.7649,0;4.414,6.5771,0;-7.7627,4.8763,0;2.4767,4.8413,0;-5.2891,4.0745,0;3.4131,7.7036,0;-7.2998,6.3079,0;-2.4796,2.8965,0;-1.5508,5.7545,0;-.1822,6.493,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4377,6.0976,0;-4.232,5.119,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5194706_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p7.sdf