CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188553_p0 (2530538)

Formula C₄₃H₅₇F₃N₆O₅

MW 794.96

InChIKey NHGBQNBEQVALRB-BGNHVWRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.69

logP 8.5727

PSA 177.67

MR 212.938

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.12801

PM7_Total_Energy_ev -10044.69592

PM7_Electronic_Energy_ev -115947.90934

PM7_Dipole_Debye 5.47096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 779.35

PM7_COSMO_Volue_cubic_ang 1017.6

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 3.0163406235458354

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-(cyclohexylmethylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCC4CCCCC4)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/f/h49-52H

InChI_3D 1S/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/t36-,37-,39-/m0/s1

AuxInfo 1/1/N:1,23,2,3,24,25,33,32,35,34,4,5,26,27,37,36,6,7,10,11,8,9,12,13,39,38,29,31,30,14,28,15,16,17,18,42,41,19,40,22,21,20,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(44,45,46)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s8d9;s12d13;;;;;;s23;s23;s24;s25;s26s27;s14s19;s15;s28;;;s32;s33;s32;s33;s34;s35;s16s20;s21s36;s22s37;s17;s38;s39;s20s31;s21s40;s19s42;s22s41;d19;d20;d21;d22;s18s30;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2694,-1.4795,0;4.1369,-2.9821,0;2.3989,-1.9821,0;3.2664,-3.4847,0;4.9985,1.5309,0;6.7335,1.5309,0;4.9985,.5257,0;6.7335,.5257,0;0,2.0104,0;4.134,-1.982,0;5.866,2.0284,0;2.3929,-2.9873,0;5.866,.018,0;0,4.0104,0;6.866,3.7784,0;4.366,4.6444,0;1.866,5.5104,0;11.6535,3.3491,0;10.7141,3.0062,0;11.832,4.3331,0;9.9454,3.6538,0;11.0632,4.9807,0;10.116,4.6444,0;0,3.0104,0;5,-1.482,0;8.366,4.6444,0;3.366,6.6444,0;.866,7.5104,0;3.366,7.6444,0;.866,8.5104,0;3.366,5.6444,0;.866,6.5104,0;3.366,8.6444,0;.866,9.5104,0;5.866,3.7784,0;3.366,4.6444,0;.866,5.5104,0;1.5269,-3.4873,0;3.366,9.6444,0;.866,10.5104,0;7.366,4.6444,0;4.866,3.7784,0;.866,4.5104,0;2.366,4.6444,0;-.866,4.5104,0;7.366,2.9123,0;4.866,5.5104,0;2.366,6.3764,0;5.866,-.982,0;1.0269,-2.6212,0;2.0269,-4.3533,0;.6609,-3.9873,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2701,-.9795,0;4.5703,-3.2314,0;1.9666,-1.7308,0;3.2678,-3.9847,0;4.5659,1.7815,0;7.1662,1.7815,0;4.5648,.2769,0;7.1673,.2769,0;12.1535,3.3476,0;11.7399,2.8566,0;10.9641,2.5732,0;10.3308,2.6852,0;12.0833,4.7654,0;12.3012,4.1602,0;9.6954,3.2208,0;9.4752,3.8239,0;10.8158,5.4152,0;11.4475,5.3006,0;10.0311,5.1371,0;.5,3.0104,0;-.5,3.0104,0;5.25,-1.9151,0;4.75,-1.049,0;8.366,4.1444,0;8.366,5.1444,0;2.866,6.6444,0;3.866,6.6444,0;1.366,7.5104,0;.366,7.5104,0;3.866,7.6444,0;2.866,7.6444,0;.366,8.5104,0;1.366,8.5104,0;2.866,5.6444,0;3.866,5.6444,0;1.366,6.5104,0;.366,6.5104,0;3.866,8.6444,0;2.866,8.6444,0;.366,9.5104,0;1.366,9.5104,0;5.866,4.2784,0;3.366,4.1444,0;.366,5.5104,0;3.799,9.8944,0;2.933,9.8944,0;.433,10.7604,0;1.299,10.7604,0;7.116,5.0774,0;4.616,3.3453,0;1.299,4.2604,0;2.116,4.2114,0;

Duplicates CHEMBL5188553_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p0.sdf

Formula	C₄₃H₅₇F₃N₆O₅
MW	794.96
InChIKey	NHGBQNBEQVALRB-BGNHVWRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.69
logP	8.5727
PSA	177.67
MR	212.938
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.12801
PM7_Total_Energy_ev	-10044.69592
PM7_Electronic_Energy_ev	-115947.90934
PM7_Dipole_Debye	5.47096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	779.35
PM7_COSMO_Volue_cubic_ang	1017.6
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	3.0163406235458354
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-(cyclohexylmethylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCC4CCCCC4)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/f/h49-52H
InChI_3D	1S/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/t36-,37-,39-/m0/s1
AuxInfo	1/1/N:1,23,2,3,24,25,33,32,35,34,4,5,26,27,37,36,6,7,10,11,8,9,12,13,39,38,29,31,30,14,28,15,16,17,18,42,41,19,40,22,21,20,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(44,45,46)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s8d9;s12d13;;;;;;s23;s23;s24;s25;s26s27;s14s19;s15;s28;;;s32;s33;s32;s33;s34;s35;s16s20;s21s36;s22s37;s17;s38;s39;s20s31;s21s40;s19s42;s22s41;d19;d20;d21;d22;s18s30;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2694,-1.4795,0;4.1369,-2.9821,0;2.3989,-1.9821,0;3.2664,-3.4847,0;4.9985,1.5309,0;6.7335,1.5309,0;4.9985,.5257,0;6.7335,.5257,0;0,2.0104,0;4.134,-1.982,0;5.866,2.0284,0;2.3929,-2.9873,0;5.866,.018,0;0,4.0104,0;6.866,3.7784,0;4.366,4.6444,0;1.866,5.5104,0;11.6535,3.3491,0;10.7141,3.0062,0;11.832,4.3331,0;9.9454,3.6538,0;11.0632,4.9807,0;10.116,4.6444,0;0,3.0104,0;5,-1.482,0;8.366,4.6444,0;3.366,6.6444,0;.866,7.5104,0;3.366,7.6444,0;.866,8.5104,0;3.366,5.6444,0;.866,6.5104,0;3.366,8.6444,0;.866,9.5104,0;5.866,3.7784,0;3.366,4.6444,0;.866,5.5104,0;1.5269,-3.4873,0;3.366,9.6444,0;.866,10.5104,0;7.366,4.6444,0;4.866,3.7784,0;.866,4.5104,0;2.366,4.6444,0;-.866,4.5104,0;7.366,2.9123,0;4.866,5.5104,0;2.366,6.3764,0;5.866,-.982,0;1.0269,-2.6212,0;2.0269,-4.3533,0;.6609,-3.9873,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2701,-.9795,0;4.5703,-3.2314,0;1.9666,-1.7308,0;3.2678,-3.9847,0;4.5659,1.7815,0;7.1662,1.7815,0;4.5648,.2769,0;7.1673,.2769,0;12.1535,3.3476,0;11.7399,2.8566,0;10.9641,2.5732,0;10.3308,2.6852,0;12.0833,4.7654,0;12.3012,4.1602,0;9.6954,3.2208,0;9.4752,3.8239,0;10.8158,5.4152,0;11.4475,5.3006,0;10.0311,5.1371,0;.5,3.0104,0;-.5,3.0104,0;5.25,-1.9151,0;4.75,-1.049,0;8.366,4.1444,0;8.366,5.1444,0;2.866,6.6444,0;3.866,6.6444,0;1.366,7.5104,0;.366,7.5104,0;3.866,7.6444,0;2.866,7.6444,0;.366,8.5104,0;1.366,8.5104,0;2.866,5.6444,0;3.866,5.6444,0;1.366,6.5104,0;.366,6.5104,0;3.866,8.6444,0;2.866,8.6444,0;.366,9.5104,0;1.366,9.5104,0;5.866,4.2784,0;3.366,4.1444,0;.366,5.5104,0;3.799,9.8944,0;2.933,9.8944,0;.433,10.7604,0;1.299,10.7604,0;7.116,5.0774,0;4.616,3.3453,0;1.299,4.2604,0;2.116,4.2114,0;
Duplicates	CHEMBL5188553_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p0.sdf