CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187155_p7 (2529054)

Formula C₃₈H₆₈N₆O₄

MW 672.99

InChIKey DSXULTRCFHTEIS-SOZKHTPTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 116

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 116

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.27

logP 5.0764

PSA 176.88

MR 199.888

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.02415

PM7_Total_Energy_ev -7873.15878

PM7_Electronic_Energy_ev -106319.92594

PM7_Dipole_Debye 32.49922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.687

PM7_LUMO_Energy_ev -5.181

PM7_COSMO_Area_square_ang 617.4

PM7_COSMO_Volue_cubic_ang 934.04

PM7_Electron_Affinity_ev 5.181

PM7_Ionization_Energy_ev 12.687

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -8.934

PM7_Electronigativity_ev 8.934

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 10.633673860911271

OPENEYE_Name [3-[(2-amino-2-oxo-ethyl)-[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(~{Z})-octadec-9-enoyl]amino]hexanoyl]amino]-3-phenyl-propyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)CC(CN(C(=O)CC[NH3+])CC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](CN(C(=O)CC[NH3+])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)/p+2/fC38H68N6O4/h39-40,42-43H,41H2/q+2

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)/p+2/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:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,-5.6056,0;4.2321,-6.1056,0;3.366,2.3944,0;.866,7.2604,0;-1.7321,7.7604,0;1.5,3.8944,0;4.2321,-14.1056,0;0,3.7604,0;3.366,-4.6056,0;4.2321,-7.1056,0;3.366,1.3944,0;1.732,6.7604,0;-.866,7.2604,0;4.2321,-13.1056,0;3.366,-3.6056,0;4.2321,-8.1056,0;3.366,.3944,0;4.2321,-12.1056,0;3.366,-2.6056,0;4.2321,-9.1056,0;3.366,-.6056,0;4.2321,-11.1056,0;3.366,-1.6056,0;4.2321,-10.1056,0;4.5,3.8944,0;5.5,3.8944,0;3.5,3.8944,0;2.5981,6.2604,0;6.5,3.8944,0;0,5.7604,0;2.5,3.8944,0;0,4.7604,0;-1.7321,8.7604,0;3.4641,5.7604,0;7.5,3.8944,0;2.5,2.8944,0;1,4.7604,0;0,6.7604,0;4.2321,2.8944,0;.866,8.2604,0;-2.5981,7.2604,0;1,3.0283,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.933,-5.8556,0;4.6651,-5.8556,0;3.7321,-14.1056,0;4.7321,-14.1056,0;4.2321,-14.6056,0;.5,3.7604,0;-.5,3.7604,0;3.866,-4.6056,0;2.866,-4.6056,0;3.7321,-7.1056,0;4.7321,-7.1056,0;2.866,1.3944,0;3.866,1.3944,0;1.982,7.1934,0;1.482,6.3274,0;-1.116,6.8274,0;-.616,7.6934,0;4.7321,-13.1056,0;3.7321,-13.1056,0;3.866,-3.6056,0;2.866,-3.6056,0;3.7321,-8.1056,0;4.7321,-8.1056,0;2.866,.3944,0;3.866,.3944,0;4.7321,-12.1056,0;3.7321,-12.1056,0;3.866,-2.6056,0;2.866,-2.6056,0;3.7321,-9.1056,0;4.7321,-9.1056,0;2.866,-.6056,0;3.866,-.6056,0;4.7321,-11.1056,0;3.7321,-11.1056,0;3.866,-1.6056,0;2.866,-1.6056,0;3.7321,-10.1056,0;4.7321,-10.1056,0;4.5,4.3944,0;4.5,3.3944,0;5.5,4.3944,0;5.5,3.3944,0;3.5,4.3944,0;3.5,3.3944,0;2.8481,6.6934,0;2.3481,5.8274,0;6.5,4.3944,0;6.5,3.3944,0;.5,5.7604,0;-.5,5.7604,0;2.5,4.3944,0;-.5,4.7604,0;-1.299,9.0104,0;-2.1651,9.0104,0;3.7141,6.1934,0;3.2141,5.3274,0;7.5,4.3944,0;7.5,3.3944,0;2.067,2.6444,0;1.25,5.1934,0;3.8971,5.5104,0;8,3.8944,0;

Duplicates CHEMBL5187155_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p7.sdf

Formula	C₃₈H₆₈N₆O₄
MW	672.99
InChIKey	DSXULTRCFHTEIS-SOZKHTPTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	116
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	116
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.27
logP	5.0764
PSA	176.88
MR	199.888
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.02415
PM7_Total_Energy_ev	-7873.15878
PM7_Electronic_Energy_ev	-106319.92594
PM7_Dipole_Debye	32.49922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.687
PM7_LUMO_Energy_ev	-5.181
PM7_COSMO_Area_square_ang	617.4
PM7_COSMO_Volue_cubic_ang	934.04
PM7_Electron_Affinity_ev	5.181
PM7_Ionization_Energy_ev	12.687
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-8.934
PM7_Electronigativity_ev	8.934
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	10.633673860911271
OPENEYE_Name	[3-[(2-amino-2-oxo-ethyl)-[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(~{Z})-octadec-9-enoyl]amino]hexanoyl]amino]-3-phenyl-propyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)CC(CN(C(=O)CC[NH3+])CC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](CN(C(=O)CC[NH3+])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)/p+2/fC38H68N6O4/h39-40,42-43H,41H2/q+2
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)/p+2/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:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,-5.6056,0;4.2321,-6.1056,0;3.366,2.3944,0;.866,7.2604,0;-1.7321,7.7604,0;1.5,3.8944,0;4.2321,-14.1056,0;0,3.7604,0;3.366,-4.6056,0;4.2321,-7.1056,0;3.366,1.3944,0;1.732,6.7604,0;-.866,7.2604,0;4.2321,-13.1056,0;3.366,-3.6056,0;4.2321,-8.1056,0;3.366,.3944,0;4.2321,-12.1056,0;3.366,-2.6056,0;4.2321,-9.1056,0;3.366,-.6056,0;4.2321,-11.1056,0;3.366,-1.6056,0;4.2321,-10.1056,0;4.5,3.8944,0;5.5,3.8944,0;3.5,3.8944,0;2.5981,6.2604,0;6.5,3.8944,0;0,5.7604,0;2.5,3.8944,0;0,4.7604,0;-1.7321,8.7604,0;3.4641,5.7604,0;7.5,3.8944,0;2.5,2.8944,0;1,4.7604,0;0,6.7604,0;4.2321,2.8944,0;.866,8.2604,0;-2.5981,7.2604,0;1,3.0283,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.933,-5.8556,0;4.6651,-5.8556,0;3.7321,-14.1056,0;4.7321,-14.1056,0;4.2321,-14.6056,0;.5,3.7604,0;-.5,3.7604,0;3.866,-4.6056,0;2.866,-4.6056,0;3.7321,-7.1056,0;4.7321,-7.1056,0;2.866,1.3944,0;3.866,1.3944,0;1.982,7.1934,0;1.482,6.3274,0;-1.116,6.8274,0;-.616,7.6934,0;4.7321,-13.1056,0;3.7321,-13.1056,0;3.866,-3.6056,0;2.866,-3.6056,0;3.7321,-8.1056,0;4.7321,-8.1056,0;2.866,.3944,0;3.866,.3944,0;4.7321,-12.1056,0;3.7321,-12.1056,0;3.866,-2.6056,0;2.866,-2.6056,0;3.7321,-9.1056,0;4.7321,-9.1056,0;2.866,-.6056,0;3.866,-.6056,0;4.7321,-11.1056,0;3.7321,-11.1056,0;3.866,-1.6056,0;2.866,-1.6056,0;3.7321,-10.1056,0;4.7321,-10.1056,0;4.5,4.3944,0;4.5,3.3944,0;5.5,4.3944,0;5.5,3.3944,0;3.5,4.3944,0;3.5,3.3944,0;2.8481,6.6934,0;2.3481,5.8274,0;6.5,4.3944,0;6.5,3.3944,0;.5,5.7604,0;-.5,5.7604,0;2.5,4.3944,0;-.5,4.7604,0;-1.299,9.0104,0;-2.1651,9.0104,0;3.7141,6.1934,0;3.2141,5.3274,0;7.5,4.3944,0;7.5,3.3944,0;2.067,2.6444,0;1.25,5.1934,0;3.8971,5.5104,0;8,3.8944,0;
Duplicates	CHEMBL5187155_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187155_p7.sdf