CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199526 (2542501)

Formula C₂₈H₂₇ClN₄O₅

MW 535

InChIKey AIMILRVGHNLWBF-PUXXYCQMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 5.3742

PSA 100.21

MR 149.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.73677

PM7_Total_Energy_ev -6291.57718

PM7_Electronic_Energy_ev -56639.03839

PM7_Dipole_Debye 8.84041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 519.32

PM7_COSMO_Volue_cubic_ang 605.96

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.693305900621118

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc3c(c2)OCO3)C)N(C(=O)Nc4ccc(cc4)Cl)CCN5C(=O)CCC5

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc2c(c1)OCO2)CCN1CCCC1=O

InChI 1/C28H27ClN4O5/c1-18-15-19(27(35)30-22-9-11-24-25(16-22)38-17-37-24)4-10-23(18)33(14-13-32-12-2-3-26(32)34)28(36)31-21-7-5-20(29)6-8-21/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,30,35)(H,31,36)/f/h30-31H

InChI_3D 1S/C28H27ClN4O5/c1-18-15-19(27(35)30-22-9-11-24-25(16-22)38-17-37-24)4-10-23(18)33(14-13-32-12-2-3-26(32)34)28(36)31-21-7-5-20(29)6-8-21/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,30,35)(H,31,36)

AuxInfo 1/1/N:26,23,22,1,7,8,4,5,3,2,6,24,27,28,9,10,25,12,11,18,13,14,15,16,17,19,20,21,38,30,31,29,32,33,34,35,36,37/E:(5,6)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1d9;s9;s4d5;s3d10;s2d12;s6;s10d16;s7d8;;s11;;s19;s22;s23;;s12;;s27;s19s24s27;s14s20;s13s21;s15s21s28;d19;d20;d21;s16s25;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:2.8846,6.929,0;2.0148,6.425,0;7.2198,6.4314,0;-2.1012,6.0387,0;-2.9665,4.5348,0;8.0922,6.9317,0;-2.9725,6.5399,0;-3.8377,5.036,0;3.7544,5.4278,0;6.3471,7.9324,0;3.7499,6.4278,0;2.8846,4.9238,0;-2.1026,5.0386,0;6.3472,6.9317,0;2.0104,5.4199,0;8.0834,7.9374,0;7.2097,8.4383,0;-3.8452,6.0412,0;-.3065,.9518,0;4.6152,6.9291,0;-.3706,5.0413,0;;1.0015,0,0;1.3133,.9518,0;8.4175,9.5323,0;2.8891,3.9238,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;5.482,6.4304,0;-1.2358,4.5399,0;.4962,4.5426,0;-1.2577,1.2604,0;4.6137,7.9291,0;-.3721,6.0413,0;8.8296,8.6135,0;7.4161,9.4241,0;-4.712,6.5398,0;2.8845,7.429,0;1.5822,6.6757,0;7.2198,5.9314,0;-1.6683,6.2887,0;-2.965,4.0348,0;8.5259,6.683,0;-2.9718,7.0399,0;-4.2696,4.7841,0;4.1881,5.179,0;5.9132,8.1809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;8.8925,9.6882,0;8.3121,10.0211,0;3.3891,3.9261,0;2.3891,3.9216,0;2.8913,3.4238,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;5.4828,5.9304,0;-1.2351,4.04,0;

Duplicates CHEMBL5199526

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199526.sdf

Formula	C₂₈H₂₇ClN₄O₅
MW	535
InChIKey	AIMILRVGHNLWBF-PUXXYCQMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	5.3742
PSA	100.21
MR	149.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.73677
PM7_Total_Energy_ev	-6291.57718
PM7_Electronic_Energy_ev	-56639.03839
PM7_Dipole_Debye	8.84041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	519.32
PM7_COSMO_Volue_cubic_ang	605.96
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.693305900621118
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc3c(c2)OCO3)C)N(C(=O)Nc4ccc(cc4)Cl)CCN5C(=O)CCC5
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc2c(c1)OCO2)CCN1CCCC1=O
InChI	1/C28H27ClN4O5/c1-18-15-19(27(35)30-22-9-11-24-25(16-22)38-17-37-24)4-10-23(18)33(14-13-32-12-2-3-26(32)34)28(36)31-21-7-5-20(29)6-8-21/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,30,35)(H,31,36)/f/h30-31H
InChI_3D	1S/C28H27ClN4O5/c1-18-15-19(27(35)30-22-9-11-24-25(16-22)38-17-37-24)4-10-23(18)33(14-13-32-12-2-3-26(32)34)28(36)31-21-7-5-20(29)6-8-21/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,30,35)(H,31,36)
AuxInfo	1/1/N:26,23,22,1,7,8,4,5,3,2,6,24,27,28,9,10,25,12,11,18,13,14,15,16,17,19,20,21,38,30,31,29,32,33,34,35,36,37/E:(5,6)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1d9;s9;s4d5;s3d10;s2d12;s6;s10d16;s7d8;;s11;;s19;s22;s23;;s12;;s27;s19s24s27;s14s20;s13s21;s15s21s28;d19;d20;d21;s16s25;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:2.8846,6.929,0;2.0148,6.425,0;7.2198,6.4314,0;-2.1012,6.0387,0;-2.9665,4.5348,0;8.0922,6.9317,0;-2.9725,6.5399,0;-3.8377,5.036,0;3.7544,5.4278,0;6.3471,7.9324,0;3.7499,6.4278,0;2.8846,4.9238,0;-2.1026,5.0386,0;6.3472,6.9317,0;2.0104,5.4199,0;8.0834,7.9374,0;7.2097,8.4383,0;-3.8452,6.0412,0;-.3065,.9518,0;4.6152,6.9291,0;-.3706,5.0413,0;;1.0015,0,0;1.3133,.9518,0;8.4175,9.5323,0;2.8891,3.9238,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;5.482,6.4304,0;-1.2358,4.5399,0;.4962,4.5426,0;-1.2577,1.2604,0;4.6137,7.9291,0;-.3721,6.0413,0;8.8296,8.6135,0;7.4161,9.4241,0;-4.712,6.5398,0;2.8845,7.429,0;1.5822,6.6757,0;7.2198,5.9314,0;-1.6683,6.2887,0;-2.965,4.0348,0;8.5259,6.683,0;-2.9718,7.0399,0;-4.2696,4.7841,0;4.1881,5.179,0;5.9132,8.1809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;8.8925,9.6882,0;8.3121,10.0211,0;3.3891,3.9261,0;2.3891,3.9216,0;2.8913,3.4238,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;5.4828,5.9304,0;-1.2351,4.04,0;
Duplicates	CHEMBL5199526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199526.sdf