CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194422_p7 (2537032)

Formula C₃₅H₆₄N₆O₄

MW 632.93

InChIKey BEFLHWKFRZPQGG-YYOFWFHPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 109

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 109

Rotat_Bonds 31

Unbranched_Chain 15

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 5.26

logP 4.1301

PSA 176.88

MR 185.941

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.23371

PM7_Total_Energy_ev -7450.68232

PM7_Electronic_Energy_ev -86894.48447

PM7_Dipole_Debye 54.01118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.02

PM7_LUMO_Energy_ev -5.409

PM7_COSMO_Area_square_ang 701.64

PM7_COSMO_Volue_cubic_ang 874.68

PM7_Electron_Affinity_ev 5.409

PM7_Ionization_Energy_ev 13.02

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -9.2145

PM7_Electronigativity_ev 9.2145

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 11.1558284391013

OPENEYE_Name [(5~{S})-6-[[(1~{S})-1-[[(2-amino-2-oxo-ethyl)-(2-azaniumylacetyl)amino]methyl]-2-phenyl-ethyl]amino]-5-(hexadecanoylamino)-6-oxo-hexyl]ammonium

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

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](CN(C(=O)C[NH3+])CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCCCCCCCCCC

InChI 1/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/p+2/fC35H64N6O4/h36-37,39-40H,38H2/q+2

InChI_3D 1S/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/p+2/t30-,31-/m0/s1

AuxInfo 1/1/N:11,16,18,20,22,24,26,28,27,25,23,21,19,1,2,3,17,29,30,4,5,31,13,32,12,15,33,14,6,35,34,8,7,9,10,38,37,36,40,39,41,43,42,44,45/E:(15,16)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s11;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;s29;s29;s30;;s10s31;s12s33;s8;s15;s32;s7s34;s10s35;s9s14s33;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;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;s35;s36;s36;s37;s37;s38;s38;s39;s40;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,2.3944,0;-1.7321,7.7604,0;.866,7.2604,0;1.5,3.8944,0;4.366,-11.6056,0;0,3.7604,0;3.366,1.3944,0;-.866,7.2604,0;1.732,6.7604,0;3.366,-11.6056,0;3.366,.3944,0;3.366,-10.6056,0;3.366,-.6056,0;3.366,-9.6056,0;3.366,-1.6056,0;3.366,-8.6056,0;3.366,-2.6056,0;3.366,-7.6056,0;3.366,-3.6056,0;3.366,-6.6056,0;3.366,-4.6056,0;3.366,-5.6056,0;4.5,3.8944,0;5.5,3.8944,0;3.5,3.8944,0;6.5,3.8944,0;0,5.7604,0;2.5,3.8944,0;0,4.7604,0;-1.7321,8.7604,0;2.5981,6.2604,0;7.5,3.8944,0;2.5,2.8944,0;1,4.7604,0;0,6.7604,0;4.2321,2.8944,0;-2.5981,7.2604,0;.866,8.2604,0;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;4.366,-12.1056,0;4.366,-11.1056,0;4.866,-11.6056,0;.5,3.7604,0;-.5,3.7604,0;2.866,1.3944,0;3.866,1.3944,0;-1.116,6.8274,0;-.616,7.6934,0;1.982,7.1934,0;1.482,6.3274,0;2.866,-11.6056,0;3.366,-12.1056,0;2.866,.3944,0;3.866,.3944,0;3.866,-10.6056,0;2.866,-10.6056,0;2.866,-.6056,0;3.866,-.6056,0;3.866,-9.6056,0;2.866,-9.6056,0;2.866,-1.6056,0;3.866,-1.6056,0;3.866,-8.6056,0;2.866,-8.6056,0;2.866,-2.6056,0;3.866,-2.6056,0;3.866,-7.6056,0;2.866,-7.6056,0;2.866,-3.6056,0;3.866,-3.6056,0;3.866,-6.6056,0;2.866,-6.6056,0;2.866,-4.6056,0;3.866,-4.6056,0;3.866,-5.6056,0;2.866,-5.6056,0;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;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;2.8481,6.6934,0;2.3481,5.8274,0;7.5,4.3944,0;7.5,3.3944,0;2.067,2.6444,0;1.25,5.1934,0;3.0311,6.0104,0;8,3.8944,0;

Duplicates CHEMBL5194422_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p7.sdf

Formula	C₃₅H₆₄N₆O₄
MW	632.93
InChIKey	BEFLHWKFRZPQGG-YYOFWFHPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	109
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	109
Rotat_Bonds	31
Unbranched_Chain	15
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	5.26
logP	4.1301
PSA	176.88
MR	185.941
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.23371
PM7_Total_Energy_ev	-7450.68232
PM7_Electronic_Energy_ev	-86894.48447
PM7_Dipole_Debye	54.01118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.02
PM7_LUMO_Energy_ev	-5.409
PM7_COSMO_Area_square_ang	701.64
PM7_COSMO_Volue_cubic_ang	874.68
PM7_Electron_Affinity_ev	5.409
PM7_Ionization_Energy_ev	13.02
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-9.2145
PM7_Electronigativity_ev	9.2145
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	11.1558284391013
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-1-[[(2-amino-2-oxo-ethyl)-(2-azaniumylacetyl)amino]methyl]-2-phenyl-ethyl]amino]-5-(hexadecanoylamino)-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(CN(C(=O)C[NH3+])CC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](CN(C(=O)C[NH3+])CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChI	1/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/p+2/fC35H64N6O4/h36-37,39-40H,38H2/q+2
InChI_3D	1S/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-33(43)40-31(22-18-19-24-36)35(45)39-30(25-29-20-15-14-16-21-29)27-41(28-32(38)42)34(44)26-37/h14-16,20-21,30-31H,2-13,17-19,22-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/p+2/t30-,31-/m0/s1
AuxInfo	1/1/N:11,16,18,20,22,24,26,28,27,25,23,21,19,1,2,3,17,29,30,4,5,31,13,32,12,15,33,14,6,35,34,8,7,9,10,38,37,36,40,39,41,43,42,44,45/E:(15,16)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s11;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;s29;s29;s30;;s10s31;s12s33;s8;s15;s32;s7s34;s10s35;s9s14s33;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;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;s35;s36;s36;s37;s37;s38;s38;s39;s40;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,2.3944,0;-1.7321,7.7604,0;.866,7.2604,0;1.5,3.8944,0;4.366,-11.6056,0;0,3.7604,0;3.366,1.3944,0;-.866,7.2604,0;1.732,6.7604,0;3.366,-11.6056,0;3.366,.3944,0;3.366,-10.6056,0;3.366,-.6056,0;3.366,-9.6056,0;3.366,-1.6056,0;3.366,-8.6056,0;3.366,-2.6056,0;3.366,-7.6056,0;3.366,-3.6056,0;3.366,-6.6056,0;3.366,-4.6056,0;3.366,-5.6056,0;4.5,3.8944,0;5.5,3.8944,0;3.5,3.8944,0;6.5,3.8944,0;0,5.7604,0;2.5,3.8944,0;0,4.7604,0;-1.7321,8.7604,0;2.5981,6.2604,0;7.5,3.8944,0;2.5,2.8944,0;1,4.7604,0;0,6.7604,0;4.2321,2.8944,0;-2.5981,7.2604,0;.866,8.2604,0;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;4.366,-12.1056,0;4.366,-11.1056,0;4.866,-11.6056,0;.5,3.7604,0;-.5,3.7604,0;2.866,1.3944,0;3.866,1.3944,0;-1.116,6.8274,0;-.616,7.6934,0;1.982,7.1934,0;1.482,6.3274,0;2.866,-11.6056,0;3.366,-12.1056,0;2.866,.3944,0;3.866,.3944,0;3.866,-10.6056,0;2.866,-10.6056,0;2.866,-.6056,0;3.866,-.6056,0;3.866,-9.6056,0;2.866,-9.6056,0;2.866,-1.6056,0;3.866,-1.6056,0;3.866,-8.6056,0;2.866,-8.6056,0;2.866,-2.6056,0;3.866,-2.6056,0;3.866,-7.6056,0;2.866,-7.6056,0;2.866,-3.6056,0;3.866,-3.6056,0;3.866,-6.6056,0;2.866,-6.6056,0;2.866,-4.6056,0;3.866,-4.6056,0;3.866,-5.6056,0;2.866,-5.6056,0;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;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;2.8481,6.6934,0;2.3481,5.8274,0;7.5,4.3944,0;7.5,3.3944,0;2.067,2.6444,0;1.25,5.1934,0;3.0311,6.0104,0;8,3.8944,0;
Duplicates	CHEMBL5194422_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194422_p7.sdf