CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193107_s0_p7 (2535570)

Formula C₂₂H₃₈N₈O₄

MW 478.59

InChIKey VPCFZXCYIJWSQO-CENARDLVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.97

logP 0.7538

PSA 222.1

MR 129.453

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.97966

PM7_Total_Energy_ev -5874.53697

PM7_Electronic_Energy_ev -57791.38474

PM7_Dipole_Debye 25.6079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.632

PM7_LUMO_Energy_ev -5.414

PM7_COSMO_Area_square_ang 476.08

PM7_COSMO_Volue_cubic_ang 607.14

PM7_Electron_Affinity_ev 5.414

PM7_Ionization_Energy_ev 13.632

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -9.523

PM7_Electronigativity_ev 9.523

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 11.035231078121198

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)CNC(=O)Cc1ccccc1

InChI 1/C22H36N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)(H4,25,26,27)/p+2/fC22H38N8O4/h23,27-30H,24-26H2/q+2

InChI_3D 1S/C22H37N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17,27H,4-6,9-14,23,25-26H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,26,24,23,25,30,27,28,29,31,32,33,34/E:(2,3)(7,8)(25,26)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s18;s10s17;d11;s9;s11;s19;s7s13;s8s22;s10s21;s11s20;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;-1.866,10.5104,0;0,9.0104,0;-1.7321,15.0104,0;0,3.0104,0;-.866,5.5104,0;2,8.0104,0;3,8.0104,0;-.866,12.5104,0;1,8.0104,0;-.866,11.5104,0;4,8.0104,0;-.866,13.5104,0;-.866,10.5104,0;0,8.0104,0;-2.5981,14.5104,0;-2.366,9.6444,0;-1.7321,16.0104,0;5,8.0104,0;-.866,4.5104,0;0,7.0104,0;-.866,9.5104,0;-.866,14.5104,0;.866,4.5104,0;-1.7321,7.0104,0;-2.366,11.3764,0;.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;2,7.5104,0;2,8.5104,0;3,8.5104,0;3,7.5104,0;-.366,12.5104,0;-1.366,12.5104,0;1,7.5104,0;1,8.5104,0;-.366,11.5104,0;-1.366,11.5104,0;4,8.5104,0;4,7.5104,0;-1.366,13.5104,0;-.366,13.5104,0;-.366,10.5104,0;-.5,8.0104,0;-2.5981,14.0104,0;-2.116,9.2114,0;-2.866,9.6444,0;-2.1651,16.2604,0;-1.299,16.2604,0;5,8.5104,0;5,7.5104,0;-1.299,4.2604,0;.433,6.7604,0;-1.299,9.2604,0;-.433,14.7604,0;-3.0311,14.7604,0;5.5,8.0104,0;

Duplicates CHEMBL5193107_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p7.sdf

Formula	C₂₂H₃₈N₈O₄
MW	478.59
InChIKey	VPCFZXCYIJWSQO-CENARDLVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.97
logP	0.7538
PSA	222.1
MR	129.453
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.97966
PM7_Total_Energy_ev	-5874.53697
PM7_Electronic_Energy_ev	-57791.38474
PM7_Dipole_Debye	25.6079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.632
PM7_LUMO_Energy_ev	-5.414
PM7_COSMO_Area_square_ang	476.08
PM7_COSMO_Volue_cubic_ang	607.14
PM7_Electron_Affinity_ev	5.414
PM7_Ionization_Energy_ev	13.632
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-9.523
PM7_Electronigativity_ev	9.523
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	11.035231078121198
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)CNC(=O)Cc1ccccc1
InChI	1/C22H36N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)(H4,25,26,27)/p+2/fC22H38N8O4/h23,27-30H,24-26H2/q+2
InChI_3D	1S/C22H37N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17,27H,4-6,9-14,23,25-26H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,26,24,23,25,30,27,28,29,31,32,33,34/E:(2,3)(7,8)(25,26)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s18;s10s17;d11;s9;s11;s19;s7s13;s8s22;s10s21;s11s20;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;-1.866,10.5104,0;0,9.0104,0;-1.7321,15.0104,0;0,3.0104,0;-.866,5.5104,0;2,8.0104,0;3,8.0104,0;-.866,12.5104,0;1,8.0104,0;-.866,11.5104,0;4,8.0104,0;-.866,13.5104,0;-.866,10.5104,0;0,8.0104,0;-2.5981,14.5104,0;-2.366,9.6444,0;-1.7321,16.0104,0;5,8.0104,0;-.866,4.5104,0;0,7.0104,0;-.866,9.5104,0;-.866,14.5104,0;.866,4.5104,0;-1.7321,7.0104,0;-2.366,11.3764,0;.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;2,7.5104,0;2,8.5104,0;3,8.5104,0;3,7.5104,0;-.366,12.5104,0;-1.366,12.5104,0;1,7.5104,0;1,8.5104,0;-.366,11.5104,0;-1.366,11.5104,0;4,8.5104,0;4,7.5104,0;-1.366,13.5104,0;-.366,13.5104,0;-.366,10.5104,0;-.5,8.0104,0;-2.5981,14.0104,0;-2.116,9.2114,0;-2.866,9.6444,0;-2.1651,16.2604,0;-1.299,16.2604,0;5,8.5104,0;5,7.5104,0;-1.299,4.2604,0;.433,6.7604,0;-1.299,9.2604,0;-.433,14.7604,0;-3.0311,14.7604,0;5.5,8.0104,0;
Duplicates	CHEMBL5193107_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p7.sdf