CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188784 (2530779)

Formula C₃₅H₄₄ClN₅O₅

MW 650.22

InChIKey LBIFJNMIVWVVAP-IOPBWPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 5.3712

PSA 145.5

MR 179.929

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.75054

PM7_Total_Energy_ev -7570.26514

PM7_Electronic_Energy_ev -89475.51283

PM7_Dipole_Debye 2.76122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 560.02

PM7_COSMO_Volue_cubic_ang 818.75

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.8995600867815368

OPENEYE_Name (2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-(2-naphthylmethyl)-2-oxo-2-(p-tolylmethylamino)ethyl]pentanediamide

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NCc3ccc(cc3)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl

Canonical_SMILES ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccc2c(c1)cccc2)CCC(=O)NC(C)(C)C

InChI 1/C35H44ClN5O5/c1-23-9-11-24(12-10-23)22-38-33(45)29(20-25-13-14-26-7-5-6-8-27(26)19-25)40-34(46)28(15-16-31(43)41-35(2,3)4)39-30(42)17-18-37-32(44)21-36/h5-14,19,28-29H,15-18,20-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,42)(H,40,46)(H,41,43)/f/h37-41H

InChI_3D 1S/C35H44ClN5O5/c1-23-9-11-24(12-10-23)22-38-33(45)29(20-25-13-14-26-7-5-6-8-27(26)19-25)40-34(46)28(15-16-31(43)41-35(2,3)4)39-30(42)17-18-37-32(44)21-36/h5-14,19,28-29H,15-18,20-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,42)(H,40,46)(H,41,43)/t28-,29-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,7,8,9,10,6,5,31,29,28,32,11,26,30,27,14,15,16,12,13,34,33,17,18,19,20,21,35,46,37,36,38,39,40,41,42,43,44,45/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s9d10;s6d11;;;;;;s14;;;;s16;s15;s17;s18;s19;s29;s28;s20s26;s21s31;s23s24s25;s20s27;s19s32;s17s34;s21s33;s18s35;d17;d18;d19;d20;d21;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;s37;s38;s39;s40;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.0708,-1.5043,0;7.8058,-1.5038,0;6.0705,-.4991,0;7.8055,-.4986,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.9384,-2.0016,0;6.9379,.0088,0;3.4735,1.0079,0;5.5702,6.1065,0;2.8382,5.8379,0;9.034,7.1075,0;6.0712,2.5086,0;5.2048,3.7404,0;6.9387,-3.0016,0;.2403,5.3372,0;1.6064,4.9715,0;.6059,6.7033,0;4.3394,1.5081,0;6.9376,1.0088,0;6.4361,6.6068,0;3.7041,6.3381,0;9.8999,7.6077,0;4.2043,5.4722,0;7.302,7.107,0;5.2053,2.0084,0;4.7046,4.6063,0;1.1062,5.8374,0;6.9373,2.0088,0;8.1679,7.6072,0;5.5705,5.1065,0;4.705,2.8743,0;1.9721,6.3376,0;4.704,6.6063,0;2.8385,4.8379,0;9.0343,6.1075,0;6.0709,3.5086,0;6.2048,3.7407,0;10.7658,8.1079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6382,-1.755,0;8.2385,-1.7543,0;5.6367,-.2505,0;8.2392,-.2498,0;2.5999,2.0124,0;6.4387,-3.0017,0;7.4387,-3.0014,0;6.9388,-3.5016,0;-.0098,5.7701,0;.4904,4.9042,0;-.1927,5.087,0;1.1735,4.7214,0;2.0394,5.2216,0;1.8565,4.5386,0;1.0389,6.9534,0;.173,6.4532,0;.3558,7.1362,0;4.5895,1.0752,0;4.0893,1.9411,0;6.4376,1.0087,0;7.4376,1.009,0;6.6862,6.1738,0;6.186,7.0397,0;3.454,6.771,0;4.1371,6.5882,0;10.15,7.1748,0;9.6498,8.0407,0;3.7714,5.2221,0;4.6373,5.7223,0;7.5521,6.6741,0;7.0519,7.54,0;5.4554,1.5754,0;4.2716,4.3562,0;7.3703,2.259,0;8.1677,8.1072,0;6.0036,4.8567,0;4.205,2.8741,0;1.9719,6.8376,0;

Duplicates CHEMBL5188784

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188784.sdf

Formula	C₃₅H₄₄ClN₅O₅
MW	650.22
InChIKey	LBIFJNMIVWVVAP-IOPBWPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	5.3712
PSA	145.5
MR	179.929
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.75054
PM7_Total_Energy_ev	-7570.26514
PM7_Electronic_Energy_ev	-89475.51283
PM7_Dipole_Debye	2.76122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	560.02
PM7_COSMO_Volue_cubic_ang	818.75
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.8995600867815368
OPENEYE_Name	(2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-(2-naphthylmethyl)-2-oxo-2-(p-tolylmethylamino)ethyl]pentanediamide
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NCc3ccc(cc3)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl
Canonical_SMILES	ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccc2c(c1)cccc2)CCC(=O)NC(C)(C)C
InChI	1/C35H44ClN5O5/c1-23-9-11-24(12-10-23)22-38-33(45)29(20-25-13-14-26-7-5-6-8-27(26)19-25)40-34(46)28(15-16-31(43)41-35(2,3)4)39-30(42)17-18-37-32(44)21-36/h5-14,19,28-29H,15-18,20-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,42)(H,40,46)(H,41,43)/f/h37-41H
InChI_3D	1S/C35H44ClN5O5/c1-23-9-11-24(12-10-23)22-38-33(45)29(20-25-13-14-26-7-5-6-8-27(26)19-25)40-34(46)28(15-16-31(43)41-35(2,3)4)39-30(42)17-18-37-32(44)21-36/h5-14,19,28-29H,15-18,20-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,42)(H,40,46)(H,41,43)/t28-,29-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,7,8,9,10,6,5,31,29,28,32,11,26,30,27,14,15,16,12,13,34,33,17,18,19,20,21,35,46,37,36,38,39,40,41,42,43,44,45/E:(2,3,4)(9,10)(11,12)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s9d10;s6d11;;;;;;s14;;;;s16;s15;s17;s18;s19;s29;s28;s20s26;s21s31;s23s24s25;s20s27;s19s32;s17s34;s21s33;s18s35;d17;d18;d19;d20;d21;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;s37;s38;s39;s40;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;6.0708,-1.5043,0;7.8058,-1.5038,0;6.0705,-.4991,0;7.8055,-.4986,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.9384,-2.0016,0;6.9379,.0088,0;3.4735,1.0079,0;5.5702,6.1065,0;2.8382,5.8379,0;9.034,7.1075,0;6.0712,2.5086,0;5.2048,3.7404,0;6.9387,-3.0016,0;.2403,5.3372,0;1.6064,4.9715,0;.6059,6.7033,0;4.3394,1.5081,0;6.9376,1.0088,0;6.4361,6.6068,0;3.7041,6.3381,0;9.8999,7.6077,0;4.2043,5.4722,0;7.302,7.107,0;5.2053,2.0084,0;4.7046,4.6063,0;1.1062,5.8374,0;6.9373,2.0088,0;8.1679,7.6072,0;5.5705,5.1065,0;4.705,2.8743,0;1.9721,6.3376,0;4.704,6.6063,0;2.8385,4.8379,0;9.0343,6.1075,0;6.0709,3.5086,0;6.2048,3.7407,0;10.7658,8.1079,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6382,-1.755,0;8.2385,-1.7543,0;5.6367,-.2505,0;8.2392,-.2498,0;2.5999,2.0124,0;6.4387,-3.0017,0;7.4387,-3.0014,0;6.9388,-3.5016,0;-.0098,5.7701,0;.4904,4.9042,0;-.1927,5.087,0;1.1735,4.7214,0;2.0394,5.2216,0;1.8565,4.5386,0;1.0389,6.9534,0;.173,6.4532,0;.3558,7.1362,0;4.5895,1.0752,0;4.0893,1.9411,0;6.4376,1.0087,0;7.4376,1.009,0;6.6862,6.1738,0;6.186,7.0397,0;3.454,6.771,0;4.1371,6.5882,0;10.15,7.1748,0;9.6498,8.0407,0;3.7714,5.2221,0;4.6373,5.7223,0;7.5521,6.6741,0;7.0519,7.54,0;5.4554,1.5754,0;4.2716,4.3562,0;7.3703,2.259,0;8.1677,8.1072,0;6.0036,4.8567,0;4.205,2.8741,0;1.9719,6.8376,0;
Duplicates	CHEMBL5188784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188784.sdf