CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187361_p7 (2529265)

Formula C₃₅H₆₄N₆O₄

MW 632.93

InChIKey ZNTVQLYTHZKKRD-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 1

XLogP3 0

XLogP 4.85

logP 4.1301

PSA 176.88

MR 185.941

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.06189

PM7_Total_Energy_ev -7450.98987

PM7_Electronic_Energy_ev -86839.7046

PM7_Dipole_Debye 48.16422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.974

PM7_LUMO_Energy_ev -5.158

PM7_COSMO_Area_square_ang 701.89

PM7_COSMO_Volue_cubic_ang 877.68

PM7_Electron_Affinity_ev 5.158

PM7_Ionization_Energy_ev 12.974

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -9.066

PM7_Electronigativity_ev 9.066

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 10.515910440122825

OPENEYE_Name [3-[(2-amino-2-oxo-ethyl)-[(2~{S})-2-[[(2~{S})-5-azaniumyl-2-(hexadecanoylamino)pentanoyl]amino]-3-phenyl-propyl]amino]-3-oxo-propyl]ammonium

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

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

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

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

AuxInfo 1/1/N:11,16,18,20,22,24,26,28,27,25,23,21,19,1,2,3,17,29,4,5,30,13,14,32,31,12,33,15,6,35,34,9,7,8,10,38,37,36,40,39,41,44,42,43,45/E:(15,16)(19,20)/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;s14;s29;;s10s30;s12s33;s9;s31;s32;s7s34;s10s35;s8s15s33;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;-4,4.0104,0;2.5,4.8764,0;3,2.2783,0;-1.5,4.8764,0;-19,4.0104,0;0,3.0104,0;-5,4.0104,0;3.5,4.8764,0;2.5,3.1444,0;-18,4.0104,0;-6,4.0104,0;-17,4.0104,0;-7,4.0104,0;-16,4.0104,0;-8,4.0104,0;-15,4.0104,0;-9,4.0104,0;-14,4.0104,0;-10,4.0104,0;-13,4.0104,0;-11,4.0104,0;-12,4.0104,0;-2.5,6.8764,0;-2.5,5.8764,0;4.5,4.8764,0;-2.5,7.8764,0;1,4.0104,0;-2.5,4.8764,0;0,4.0104,0;4,2.2783,0;5.5,4.8764,0;-2.5,8.8764,0;-3.5,4.8764,0;-1,4.0104,0;2,4.0104,0;-3.5,3.1444,0;2,5.7425,0;2.5,1.4123,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-19,3.5104,0;-19,4.5104,0;-19.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-5,3.5104,0;-5,4.5104,0;3.5,5.3764,0;3.5,4.3764,0;2.067,2.8944,0;2.933,3.3944,0;-18,4.5104,0;-18,3.5104,0;-6,3.5104,0;-6,4.5104,0;-17,4.5104,0;-17,3.5104,0;-7,3.5104,0;-7,4.5104,0;-16,4.5104,0;-16,3.5104,0;-8,3.5104,0;-8,4.5104,0;-15,4.5104,0;-15,3.5104,0;-9,3.5104,0;-9,4.5104,0;-14,4.5104,0;-14,3.5104,0;-10,3.5104,0;-10,4.5104,0;-13,4.5104,0;-13,3.5104,0;-11,3.5104,0;-11,4.5104,0;-12,4.5104,0;-12,3.5104,0;-2,6.8764,0;-3,6.8764,0;-3,5.8764,0;-2,5.8764,0;4.5,4.3764,0;4.5,5.3764,0;-2,7.8764,0;-3,7.8764,0;1,4.5104,0;1,3.5104,0;-2.5,4.3764,0;0,4.5104,0;4.25,2.7114,0;4.25,1.8453,0;5.5,4.3764,0;5.5,5.3764,0;-2,8.8764,0;-3,8.8764,0;-3.75,5.3094,0;-1.25,3.5774,0;6,4.8764,0;-2.5,9.3764,0;

Duplicates CHEMBL5187361_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187361_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187361_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187361_p7.sdf

Formula	C₃₅H₆₄N₆O₄
MW	632.93
InChIKey	ZNTVQLYTHZKKRD-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	1
XLogP3	0
XLogP	4.85
logP	4.1301
PSA	176.88
MR	185.941
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.06189
PM7_Total_Energy_ev	-7450.98987
PM7_Electronic_Energy_ev	-86839.7046
PM7_Dipole_Debye	48.16422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.974
PM7_LUMO_Energy_ev	-5.158
PM7_COSMO_Area_square_ang	701.89
PM7_COSMO_Volue_cubic_ang	877.68
PM7_Electron_Affinity_ev	5.158
PM7_Ionization_Energy_ev	12.974
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-9.066
PM7_Electronigativity_ev	9.066
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	10.515910440122825
OPENEYE_Name	[3-[(2-amino-2-oxo-ethyl)-[(2~{S})-2-[[(2~{S})-5-azaniumyl-2-(hexadecanoylamino)pentanoyl]amino]-3-phenyl-propyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)CC(CN(C(=O)CC[NH3+])CC(=O)N)NC(=O)C(CCC[NH3+])NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	[NH3+]CCC[C@@H](C(=O)N[C@H](CN(C(=O)CC[NH3+])CC(=O)N)Cc1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChI	1/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-33(43)40-31(21-18-24-36)35(45)39-30(26-29-19-15-14-16-20-29)27-41(28-32(38)42)34(44)23-25-37/h14-16,19-20,30-31H,2-13,17-18,21-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/p+2/fC35H64N6O4/h36-37,39-40H,38H2/q+2
InChI_3D	1S/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-33(43)40-31(21-18-24-36)35(45)39-30(26-29-19-15-14-16-20-29)27-41(28-32(38)42)34(44)23-25-37/h14-16,19-20,30-31H,2-13,17-18,21-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/p+2/t30-,31-/m0/s1
AuxInfo	1/1/N:11,16,18,20,22,24,26,28,27,25,23,21,19,1,2,3,17,29,4,5,30,13,14,32,31,12,33,15,6,35,34,9,7,8,10,38,37,36,40,39,41,44,42,43,45/E:(15,16)(19,20)/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;s14;s29;;s10s30;s12s33;s9;s31;s32;s7s34;s10s35;s8s15s33;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;-4,4.0104,0;2.5,4.8764,0;3,2.2783,0;-1.5,4.8764,0;-19,4.0104,0;0,3.0104,0;-5,4.0104,0;3.5,4.8764,0;2.5,3.1444,0;-18,4.0104,0;-6,4.0104,0;-17,4.0104,0;-7,4.0104,0;-16,4.0104,0;-8,4.0104,0;-15,4.0104,0;-9,4.0104,0;-14,4.0104,0;-10,4.0104,0;-13,4.0104,0;-11,4.0104,0;-12,4.0104,0;-2.5,6.8764,0;-2.5,5.8764,0;4.5,4.8764,0;-2.5,7.8764,0;1,4.0104,0;-2.5,4.8764,0;0,4.0104,0;4,2.2783,0;5.5,4.8764,0;-2.5,8.8764,0;-3.5,4.8764,0;-1,4.0104,0;2,4.0104,0;-3.5,3.1444,0;2,5.7425,0;2.5,1.4123,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-19,3.5104,0;-19,4.5104,0;-19.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-5,3.5104,0;-5,4.5104,0;3.5,5.3764,0;3.5,4.3764,0;2.067,2.8944,0;2.933,3.3944,0;-18,4.5104,0;-18,3.5104,0;-6,3.5104,0;-6,4.5104,0;-17,4.5104,0;-17,3.5104,0;-7,3.5104,0;-7,4.5104,0;-16,4.5104,0;-16,3.5104,0;-8,3.5104,0;-8,4.5104,0;-15,4.5104,0;-15,3.5104,0;-9,3.5104,0;-9,4.5104,0;-14,4.5104,0;-14,3.5104,0;-10,3.5104,0;-10,4.5104,0;-13,4.5104,0;-13,3.5104,0;-11,3.5104,0;-11,4.5104,0;-12,4.5104,0;-12,3.5104,0;-2,6.8764,0;-3,6.8764,0;-3,5.8764,0;-2,5.8764,0;4.5,4.3764,0;4.5,5.3764,0;-2,7.8764,0;-3,7.8764,0;1,4.5104,0;1,3.5104,0;-2.5,4.3764,0;0,4.5104,0;4.25,2.7114,0;4.25,1.8453,0;5.5,4.3764,0;5.5,5.3764,0;-2,8.8764,0;-3,8.8764,0;-3.75,5.3094,0;-1.25,3.5774,0;6,4.8764,0;-2.5,9.3764,0;
Duplicates	CHEMBL5187361_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187361_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187361_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187361_p7.sdf