CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186026_p7 (2527845)

Formula C₂₈H₂₄ClNO₇

MW 521.95

InChIKey JGGKJUFTCTYLEL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

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 1.85

logP 4.9896

PSA 110.64

MR 142.583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.1545

PM7_Total_Energy_ev -6280.9505

PM7_Electronic_Energy_ev -56709.87475

PM7_Dipole_Debye 6.8685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 497.4

PM7_COSMO_Volue_cubic_ang 590.24

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.4345379590830665

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[4-[(3-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(ccc3C[NH+]4CC(CC4C(=O)[O-])O)OCc5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1cccc2)C[N@@H+]1C[C@@H](C[C@H]1C(=O)O)O

InChI 1/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/f/h30H

InChI_3D 1S/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/p+1/t20-,23+/m1/s1

AuxInfo 1/1/N:1,2,3,5,9,4,7,6,8,10,23,11,19,27,24,28,13,14,18,26,16,12,25,15,17,20,21,22,37,29,34,30,31,33,36,35,32/E:(33,34)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;s3;;;d4;s5d10;s6;d7s12;s8d11;s11d14;d9s10;;s12d19;s19;;;;s22s23;s23s24;s14;s13;s24s25s27;d21;d22;s15s21;s22;s26;s17s20;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s34;s29;/rC:3.6131,5.5437,0;3.9216,6.501,0;-6.9756,5.9012,0;2.6343,5.3362,0;-5.9979,6.1113,0;-2.3259,3.3682,0;3.2513,7.2508,0;-2.9967,4.1099,0;-7.2813,4.9436,0;-5.6285,4.4159,0;-1.7131,5.2775,0;1.9605,6.0751,0;-5.3228,5.3735,0;-1.3437,3.5823,0;2.268,7.0339,0;-2.6953,5.0634,0;-1.0324,4.538,0;-6.6094,4.1961,0;.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;-.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;-6.9135,3.2435,0;3.948,5.1725,0;4.4108,6.6046,0;-7.3115,6.2716,0;2.4811,4.8602,0;-5.8458,6.5876,0;-2.4787,2.8921,0;3.4049,7.7267,0;-3.4852,4.0035,0;-7.7702,4.8386,0;-5.291,4.0471,0;-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;-.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 CHEMBL5186026_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p7.sdf

Formula	C₂₈H₂₄ClNO₇
MW	521.95
InChIKey	JGGKJUFTCTYLEL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
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	1.85
logP	4.9896
PSA	110.64
MR	142.583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.1545
PM7_Total_Energy_ev	-6280.9505
PM7_Electronic_Energy_ev	-56709.87475
PM7_Dipole_Debye	6.8685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	497.4
PM7_COSMO_Volue_cubic_ang	590.24
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.4345379590830665
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[4-[(3-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(ccc3C[NH+]4CC(CC4C(=O)[O-])O)OCc5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1cccc2)C[N@@H+]1C[C@@H](C[C@H]1C(=O)O)O
InChI	1/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/f/h30H
InChI_3D	1S/C28H24ClNO7/c29-19-5-3-4-17(10-19)16-35-21-9-8-18(14-30-15-20(31)11-23(30)28(33)34)25(12-21)36-26-13-27(32)37-24-7-2-1-6-22(24)26/h1-10,12-13,20,23,31H,11,14-16H2,(H,33,34)/p+1/t20-,23+/m1/s1
AuxInfo	1/1/N:1,2,3,5,9,4,7,6,8,10,23,11,19,27,24,28,13,14,18,26,16,12,25,15,17,20,21,22,37,29,34,30,31,33,36,35,32/E:(33,34)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;s3;;;d4;s5d10;s6;d7s12;s8d11;s11d14;d9s10;;s12d19;s19;;;;s22s23;s23s24;s14;s13;s24s25s27;d21;d22;s15s21;s22;s26;s17s20;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s34;s29;/rC:3.6131,5.5437,0;3.9216,6.501,0;-6.9756,5.9012,0;2.6343,5.3362,0;-5.9979,6.1113,0;-2.3259,3.3682,0;3.2513,7.2508,0;-2.9967,4.1099,0;-7.2813,4.9436,0;-5.6285,4.4159,0;-1.7131,5.2775,0;1.9605,6.0751,0;-5.3228,5.3735,0;-1.3437,3.5823,0;2.268,7.0339,0;-2.6953,5.0634,0;-1.0324,4.538,0;-6.6094,4.1961,0;.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;-.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;-6.9135,3.2435,0;3.948,5.1725,0;4.4108,6.6046,0;-7.3115,6.2716,0;2.4811,4.8602,0;-5.8458,6.5876,0;-2.4787,2.8921,0;3.4049,7.7267,0;-3.4852,4.0035,0;-7.7702,4.8386,0;-5.291,4.0471,0;-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;-.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	CHEMBL5186026_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186026_p7.sdf