CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187155_p0 (2529053)

Formula C₃₈H₆₆N₆O₄

MW 670.98

InChIKey DSXULTRCFHTEIS-FBJGYCCQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 114

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 7.9106

PSA 173.64

MR 197.373

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.60494

PM7_Total_Energy_ev -7859.9832

PM7_Electronic_Energy_ev -102525.40163

PM7_Dipole_Debye 6.31901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 634.97

PM7_COSMO_Volue_cubic_ang 948.28

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 2.3572879800105206

OPENEYE_Name (~{Z})-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[[(2-amino-2-oxo-ethyl)-(3-aminopropanoyl)amino]methyl]-2-phenyl-ethyl]carbamoyl]pentyl]octadec-9-enamide

SMILES c1ccc(cc1)CC(CN(C(=O)CCN)CC(=O)N)NC(=O)C(CCCCN)NC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](CN(C(=O)CCN)CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCC/C=CCCCCCCCC

InChI 1/C38H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-36(46)43-34(24-20-21-27-39)38(48)42-33(29-32-22-17-16-18-23-32)30-44(31-35(41)45)37(47)26-28-40/h9-10,16-18,22-23,33-34H,2-8,11-15,19-21,24-31,39-40H2,1H3,(H2,41,45)(H,42,48)(H,43,46)/f/h42-43H,41H2

InChI_3D 1S/C38H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-36(46)43-34(24-20-21-27-39)38(48)42-33(29-32-22-17-16-18-23-32)30-44(31-35(41)45)37(47)26-28-40/h9-10,16-18,22-23,33-34H,2-8,11-15,19-21,24-31,39-40H2,1H3,(H2,41,45)(H,42,48)(H,43,46)/b10-9-/t33-,34-/m0/s1

AuxInfo 1/1/N:13,20,24,28,30,26,22,16,8,7,15,21,25,29,27,1,2,3,23,31,32,4,5,33,17,18,35,34,14,36,19,6,38,37,11,9,10,12,41,40,39,43,42,44,47,45,46,48/E:(17,18)(22,23)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;;;s6;s7;s8;s9;s10;s11;s13;s15;s16;s17;s20;s21;s22;s23;s24;s25s27;s26s28;;s31;s31;s18;s32;;s12s33;s14s36;s11;s34;s35;s9s37;s12s38;s10s19s36;d9;d10;d11;d12;s1;s2;s3;s4;s5;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,15.0104,0;.134,15.5104,0;1,7.0104,0;3.5,2.1444,0;4,4.7425,0;.134,4.5104,0;-6.7942,11.5104,0;0,3.0104,0;1,14.0104,0;-.7321,15.0104,0;1,8.0104,0;4.5,2.1444,0;3.5,3.8764,0;-5.9282,12.0104,0;1,13.0104,0;-1.5981,14.5104,0;1,9.0104,0;-5.0622,12.5104,0;1,12.0104,0;-2.4641,14.0104,0;1,10.0104,0;-4.1962,13.0104,0;1,11.0104,0;-3.3301,13.5104,0;-1.866,5.5104,0;-2.866,5.5104,0;-.866,5.5104,0;5.5,2.1444,0;-3.866,5.5104,0;2,3.0104,0;.134,5.5104,0;1,3.0104,0;5,4.7425,0;6.5,2.1444,0;-4.866,5.5104,0;.134,6.5104,0;1,4.0104,0;3,3.0104,0;1.866,6.5104,0;3,1.2783,0;3.5,5.6085,0;-.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.433,15.2604,0;.134,16.0104,0;-6.5442,11.0774,0;-7.0442,11.9434,0;-7.2272,11.2604,0;0,3.5104,0;-.5,3.0104,0;.5,14.0104,0;1.5,14.0104,0;-.4821,14.5774,0;-.9821,15.4434,0;1.5,8.0104,0;.5,8.0104,0;4.5,1.6444,0;4.5,2.6444,0;3.067,4.1264,0;3.933,3.6264,0;-6.1782,12.4434,0;-5.6782,11.5774,0;.5,13.0104,0;1.5,13.0104,0;-1.3481,14.0774,0;-1.8481,14.9434,0;1.5,9.0104,0;.5,9.0104,0;-5.3122,12.9434,0;-4.8122,12.0774,0;.5,12.0104,0;1.5,12.0104,0;-2.2141,13.5774,0;-2.7141,14.4434,0;1.5,10.0104,0;.5,10.0104,0;-4.4462,13.4434,0;-3.9462,12.5774,0;.5,11.0104,0;1.5,11.0104,0;-3.0801,13.0774,0;-3.5801,13.9434,0;-1.866,5.0104,0;-1.866,6.0104,0;-2.866,6.0104,0;-2.866,5.0104,0;-.866,6.0104,0;-.866,5.0104,0;5.5,2.6444,0;5.5,1.6444,0;-3.866,6.0104,0;-3.866,5.0104,0;2,2.5104,0;2,3.5104,0;.634,5.5104,0;1,2.5104,0;5.25,4.3094,0;5.25,5.1755,0;6.75,2.5774,0;6.75,1.7114,0;-5.116,5.9434,0;-5.116,5.0774,0;-.299,6.7604,0;1.433,4.2604,0;

Duplicates CHEMBL5187155_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p0.sdf

Formula	C₃₈H₆₆N₆O₄
MW	670.98
InChIKey	DSXULTRCFHTEIS-FBJGYCCQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	114
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	7.9106
PSA	173.64
MR	197.373
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.60494
PM7_Total_Energy_ev	-7859.9832
PM7_Electronic_Energy_ev	-102525.40163
PM7_Dipole_Debye	6.31901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	634.97
PM7_COSMO_Volue_cubic_ang	948.28
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	2.3572879800105206
OPENEYE_Name	(~{Z})-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[[(2-amino-2-oxo-ethyl)-(3-aminopropanoyl)amino]methyl]-2-phenyl-ethyl]carbamoyl]pentyl]octadec-9-enamide
SMILES	c1ccc(cc1)CC(CN(C(=O)CCN)CC(=O)N)NC(=O)C(CCCCN)NC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](CN(C(=O)CCN)CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCC/C=CCCCCCCCC
InChI	1/C38H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-36(46)43-34(24-20-21-27-39)38(48)42-33(29-32-22-17-16-18-23-32)30-44(31-35(41)45)37(47)26-28-40/h9-10,16-18,22-23,33-34H,2-8,11-15,19-21,24-31,39-40H2,1H3,(H2,41,45)(H,42,48)(H,43,46)/f/h42-43H,41H2
InChI_3D	1S/C38H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-36(46)43-34(24-20-21-27-39)38(48)42-33(29-32-22-17-16-18-23-32)30-44(31-35(41)45)37(47)26-28-40/h9-10,16-18,22-23,33-34H,2-8,11-15,19-21,24-31,39-40H2,1H3,(H2,41,45)(H,42,48)(H,43,46)/b10-9-/t33-,34-/m0/s1
AuxInfo	1/1/N:13,20,24,28,30,26,22,16,8,7,15,21,25,29,27,1,2,3,23,31,32,4,5,33,17,18,35,34,14,36,19,6,38,37,11,9,10,12,41,40,39,43,42,44,47,45,46,48/E:(17,18)(22,23)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;;;s6;s7;s8;s9;s10;s11;s13;s15;s16;s17;s20;s21;s22;s23;s24;s25s27;s26s28;;s31;s31;s18;s32;;s12s33;s14s36;s11;s34;s35;s9s37;s12s38;s10s19s36;d9;d10;d11;d12;s1;s2;s3;s4;s5;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,15.0104,0;.134,15.5104,0;1,7.0104,0;3.5,2.1444,0;4,4.7425,0;.134,4.5104,0;-6.7942,11.5104,0;0,3.0104,0;1,14.0104,0;-.7321,15.0104,0;1,8.0104,0;4.5,2.1444,0;3.5,3.8764,0;-5.9282,12.0104,0;1,13.0104,0;-1.5981,14.5104,0;1,9.0104,0;-5.0622,12.5104,0;1,12.0104,0;-2.4641,14.0104,0;1,10.0104,0;-4.1962,13.0104,0;1,11.0104,0;-3.3301,13.5104,0;-1.866,5.5104,0;-2.866,5.5104,0;-.866,5.5104,0;5.5,2.1444,0;-3.866,5.5104,0;2,3.0104,0;.134,5.5104,0;1,3.0104,0;5,4.7425,0;6.5,2.1444,0;-4.866,5.5104,0;.134,6.5104,0;1,4.0104,0;3,3.0104,0;1.866,6.5104,0;3,1.2783,0;3.5,5.6085,0;-.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.433,15.2604,0;.134,16.0104,0;-6.5442,11.0774,0;-7.0442,11.9434,0;-7.2272,11.2604,0;0,3.5104,0;-.5,3.0104,0;.5,14.0104,0;1.5,14.0104,0;-.4821,14.5774,0;-.9821,15.4434,0;1.5,8.0104,0;.5,8.0104,0;4.5,1.6444,0;4.5,2.6444,0;3.067,4.1264,0;3.933,3.6264,0;-6.1782,12.4434,0;-5.6782,11.5774,0;.5,13.0104,0;1.5,13.0104,0;-1.3481,14.0774,0;-1.8481,14.9434,0;1.5,9.0104,0;.5,9.0104,0;-5.3122,12.9434,0;-4.8122,12.0774,0;.5,12.0104,0;1.5,12.0104,0;-2.2141,13.5774,0;-2.7141,14.4434,0;1.5,10.0104,0;.5,10.0104,0;-4.4462,13.4434,0;-3.9462,12.5774,0;.5,11.0104,0;1.5,11.0104,0;-3.0801,13.0774,0;-3.5801,13.9434,0;-1.866,5.0104,0;-1.866,6.0104,0;-2.866,6.0104,0;-2.866,5.0104,0;-.866,6.0104,0;-.866,5.0104,0;5.5,2.6444,0;5.5,1.6444,0;-3.866,6.0104,0;-3.866,5.0104,0;2,2.5104,0;2,3.5104,0;.634,5.5104,0;1,2.5104,0;5.25,4.3094,0;5.25,5.1755,0;6.75,2.5774,0;6.75,1.7114,0;-5.116,5.9434,0;-5.116,5.0774,0;-.299,6.7604,0;1.433,4.2604,0;
Duplicates	CHEMBL5187155_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p0.sdf