CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194706_p0 (2537338)

Formula C₂₈H₂₃Cl₂NO₇

MW 556.4

InChIKey NCPSPFYKYCUETO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

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 1.76

logP 5.4288

PSA 109.44

MR 146.631

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.04227

PM7_Total_Energy_ev -6535.14142

PM7_Electronic_Energy_ev -60739.247

PM7_Dipole_Debye 2.81102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 493.58

PM7_COSMO_Volue_cubic_ang 615.31

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 3.3176720116618075

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-pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)c(cc(=O)o2)Oc3cc(c(cc3CN4CC(CC4C(=O)O)O)Cl)OCc5ccccc5Cl

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1cc(Cl)c(cc1Oc1cc(=O)oc2c1cccc2)OCc1ccccc1Cl)C(=O)O

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/h34H

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)/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:2,1,4,3,6,5,8,7,9,23,10,19,27,24,28,12,13,26,11,17,18,25,14,15,20,16,21,22,37,38,29,34,30,33,31,36,35,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:-4.4744,1.6482,0;3.9501,7.5631,0;-5.3482,2.1461,0;3.95,8.5631,0;-3.6122,2.156,0;3.087,7.058,0;-5.36,3.1518,0;3.078,9.0631,0;1.3668,4.0478,0;-.3742,5.0426,0;-3.614,3.156,0;2.215,7.558,0;.4977,3.5426,0;-4.4881,3.6557,0;-.3683,4.0425,0;.4948,5.5478,0;2.206,8.5631,0;1.3697,5.0529,0;-2.7505,4.6667,0;-2.7488,3.6605,0;-3.6248,5.1664,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;1.3519,7.0529,0;.5008,1.5426,0;-3.6282,6.1664,0;-2.7143,.8292,0;-4.4975,4.6598,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.8813,3.163,0;.4889,6.5477,0;1.3385,9.0605,0;2.2342,5.5555,0;-4.4708,1.1482,0;4.3838,7.3144,0;-5.779,1.8923,0;4.3826,8.8138,0;-3.1779,1.9082,0;3.0892,6.558,0;-5.7945,3.3991,0;3.078,9.5631,0;1.7998,3.7978,0;-.8083,5.2906,0;-2.3182,4.9181,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;1.0994,7.4844,0;1.6045,6.6213,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5194706_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p0.sdf

Formula	C₂₈H₂₃Cl₂NO₇
MW	556.4
InChIKey	NCPSPFYKYCUETO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
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	1.76
logP	5.4288
PSA	109.44
MR	146.631
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.04227
PM7_Total_Energy_ev	-6535.14142
PM7_Electronic_Energy_ev	-60739.247
PM7_Dipole_Debye	2.81102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	493.58
PM7_COSMO_Volue_cubic_ang	615.31
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	3.3176720116618075
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-pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)c(cc(=O)o2)Oc3cc(c(cc3CN4CC(CC4C(=O)O)O)Cl)OCc5ccccc5Cl
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1cc(Cl)c(cc1Oc1cc(=O)oc2c1cccc2)OCc1ccccc1Cl)C(=O)O
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/h34H
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)/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:2,1,4,3,6,5,8,7,9,23,10,19,27,24,28,12,13,26,11,17,18,25,14,15,20,16,21,22,37,38,29,34,30,33,31,36,35,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:-4.4744,1.6482,0;3.9501,7.5631,0;-5.3482,2.1461,0;3.95,8.5631,0;-3.6122,2.156,0;3.087,7.058,0;-5.36,3.1518,0;3.078,9.0631,0;1.3668,4.0478,0;-.3742,5.0426,0;-3.614,3.156,0;2.215,7.558,0;.4977,3.5426,0;-4.4881,3.6557,0;-.3683,4.0425,0;.4948,5.5478,0;2.206,8.5631,0;1.3697,5.0529,0;-2.7505,4.6667,0;-2.7488,3.6605,0;-3.6248,5.1664,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;1.3519,7.0529,0;.5008,1.5426,0;-3.6282,6.1664,0;-2.7143,.8292,0;-4.4975,4.6598,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.8813,3.163,0;.4889,6.5477,0;1.3385,9.0605,0;2.2342,5.5555,0;-4.4708,1.1482,0;4.3838,7.3144,0;-5.779,1.8923,0;4.3826,8.8138,0;-3.1779,1.9082,0;3.0892,6.558,0;-5.7945,3.3991,0;3.078,9.5631,0;1.7998,3.7978,0;-.8083,5.2906,0;-2.3182,4.9181,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;1.0994,7.4844,0;1.6045,6.6213,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5194706_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194706_p0.sdf