CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110558_t0 (11417)

Formula C₂₉H₂₉Cl₂N₅O₅

MW 598.48

InChIKey BJLLFVBHTSMSOU-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 6.1004

PSA 131.41

MR 161.437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.86462

PM7_Total_Energy_ev -6892.44662

PM7_Electronic_Energy_ev -71795.86303

PM7_Dipole_Debye 2.57021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 495.35

PM7_COSMO_Volue_cubic_ang 689.47

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 3.504199900049975

OPENEYE_Name (2~{R})-~{N}2-[(1~{R})-2-[benzyl(methyl)amino]-1-[(3,4-dichlorophenyl)methyl]-2-oxo-ethyl]-~{N}1-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NC(=O)C3CCCN3C(=O)Nc4ccccc4[N+](=O)[O-])C

Canonical_SMILES O=C([C@H](NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N](=O)O)Cc1ccc(c(c1)Cl)Cl)N(Cc1ccccc1)C

InChI 1/C29H29Cl2N5O5/c1-34(18-19-8-3-2-4-9-19)28(38)24(17-20-13-14-21(30)22(31)16-20)32-27(37)26-12-7-15-35(26)29(39)33-23-10-5-6-11-25(23)36(40)41/h2-6,8-11,13-14,16,24,26H,7,12,15,17-18H2,1H3,(H,32,37)(H,33,39)/f/h32-33H

InChI_3D 1S/C29H30Cl2N5O5/c1-34(18-19-8-3-2-4-9-19)28(38)24(17-20-13-14-21(30)22(31)16-20)32-27(37)26-12-7-15-35(26)29(39)33-23-10-5-6-11-25(23)36(40)41/h2-6,8-11,13-14,16,24,26H,7,12,15,17-18H2,1H3,(H,32,37)(H,33,39)(H,40,41)/t24-,26-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,22,6,7,9,10,23,8,11,24,12,27,28,13,14,17,18,15,29,16,25,19,20,21,40,41,32,31,33,30,34,36,37,38,35,39/E:(3,4)(8,9)(40,41)/F:m/E:m/CRV:36.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;;;;s22;s22;s19s23;;s14;s13;s20s27;s21s24s25;s15s21;s19s29;s20s26s28;s16;s34;d19;d20;d21;d34;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:5.9166,-2.5583,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.4996,6.2927,0;-.3643,6.7964,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.0489,2.9479,0;.5011,5.2926,0;-1.2356,6.2951,0;5.9133,3.4507,0;5.9171,1.4456,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;-1.2429,5.2899,0;6.7841,2.9485,0;6.7904,1.9433,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;-2.1097,4.7912,0;-2.975,5.2924,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-2.1111,3.7912,0;7.6484,3.4513,0;7.6566,1.4437,0;6.3494,-2.8088,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9329,6.542,0;-.3629,7.2964,0;5.0526,-.5548,0;3.749,-2.8072,0;4.6158,3.1977,0;.9341,5.0426,0;-1.6675,6.547,0;5.9124,3.9507,0;5.9159,.9456,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL110558_t0;CHEMBL110558_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110558_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110558_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110558_t0.sdf

Formula	C₂₉H₂₉Cl₂N₅O₅
MW	598.48
InChIKey	BJLLFVBHTSMSOU-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	6.1004
PSA	131.41
MR	161.437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.86462
PM7_Total_Energy_ev	-6892.44662
PM7_Electronic_Energy_ev	-71795.86303
PM7_Dipole_Debye	2.57021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	495.35
PM7_COSMO_Volue_cubic_ang	689.47
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	3.504199900049975
OPENEYE_Name	(2~{R})-~{N}2-[(1~{R})-2-[benzyl(methyl)amino]-1-[(3,4-dichlorophenyl)methyl]-2-oxo-ethyl]-~{N}1-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NC(=O)C3CCCN3C(=O)Nc4ccccc4[N+](=O)[O-])C
Canonical_SMILES	O=C([C@H](NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N](=O)O)Cc1ccc(c(c1)Cl)Cl)N(Cc1ccccc1)C
InChI	1/C29H29Cl2N5O5/c1-34(18-19-8-3-2-4-9-19)28(38)24(17-20-13-14-21(30)22(31)16-20)32-27(37)26-12-7-15-35(26)29(39)33-23-10-5-6-11-25(23)36(40)41/h2-6,8-11,13-14,16,24,26H,7,12,15,17-18H2,1H3,(H,32,37)(H,33,39)/f/h32-33H
InChI_3D	1S/C29H30Cl2N5O5/c1-34(18-19-8-3-2-4-9-19)28(38)24(17-20-13-14-21(30)22(31)16-20)32-27(37)26-12-7-15-35(26)29(39)33-23-10-5-6-11-25(23)36(40)41/h2-6,8-11,13-14,16,24,26H,7,12,15,17-18H2,1H3,(H,32,37)(H,33,39)(H,40,41)/t24-,26-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,22,6,7,9,10,23,8,11,24,12,27,28,13,14,17,18,15,29,16,25,19,20,21,40,41,32,31,33,30,34,36,37,38,35,39/E:(3,4)(8,9)(40,41)/F:m/E:m/CRV:36.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;;;;s22;s22;s19s23;;s14;s13;s20s27;s21s24s25;s15s21;s19s29;s20s26s28;s16;s34;d19;d20;d21;d34;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:5.9166,-2.5583,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.4996,6.2927,0;-.3643,6.7964,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.0489,2.9479,0;.5011,5.2926,0;-1.2356,6.2951,0;5.9133,3.4507,0;5.9171,1.4456,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;-1.2429,5.2899,0;6.7841,2.9485,0;6.7904,1.9433,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;-2.1097,4.7912,0;-2.975,5.2924,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-2.1111,3.7912,0;7.6484,3.4513,0;7.6566,1.4437,0;6.3494,-2.8088,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9329,6.542,0;-.3629,7.2964,0;5.0526,-.5548,0;3.749,-2.8072,0;4.6158,3.1977,0;.9341,5.0426,0;-1.6675,6.547,0;5.9124,3.9507,0;5.9159,.9456,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL110558_t0;CHEMBL110558_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110558_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110558_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110558_t0.sdf