CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108554_p0_t0 (9162)

Formula C₁₅H₂₃N₅O₇

MW 385.38

InChIKey CAMAZDPFXLDBQL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.04

logP 0.8055

PSA 175.36

MR 97.3828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.33464

PM7_Total_Energy_ev -5144.17537

PM7_Electronic_Energy_ev -41092.63584

PM7_Dipole_Debye 7.65154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.848

PM7_COSMO_Area_square_ang 380.18

PM7_COSMO_Volue_cubic_ang 452.95

PM7_Electron_Affinity_ev 1.848

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 4.108014743049705

OPENEYE_Name 5-[bis(2-hydroxyethyl)amino]-~{N}-[2-(dimethylamino)ethyl]-2,4-dinitro-benzamide

SMILES c1c(c(cc(c1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCN(C)C

Canonical_SMILES OCCN(c1cc(C(=O)NCCN(C)C)c(cc1[N](=O)O)[N](=O)O)CCO

InChI 1/C15H23N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)/f/h16H

InChI_3D 1S/C15H25N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)(H,24,25)(H,26,27)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,3,5,4,6,7,16,18,17,19,20,26,27,23,21,24,22,25/E:(1,2)(5,6)(7,8)(21,22)(24,25)(26,27)/F:m/E:m/CRV:19.5,20.5/rA:50nCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;;s10;;;s12;s13;s7s10;s4s12s13;s8s9s11;s5;s6;s19;s20;d7;d19;d20;s14;s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s26;s27;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.732,-5,0;0,-5,0;-.866,-2.5,0;-.866,-3.5,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;-.866,-4.5,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-1.5,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.982,-4.567,0;-1.482,-5.433,0;-2.1651,-5.25,0;-.25,-5.433,0;.25,-4.567,0;.433,-5.25,0;-.366,-2.5,0;-1.366,-2.5,0;-1.366,-3.5,0;-.366,-3.5,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-1.299,-1.25,0;-4.9778,.3656,0;-2.8282,5.6219,0;

Duplicates CHEMBL108554_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t0.sdf

Formula	C₁₅H₂₃N₅O₇
MW	385.38
InChIKey	CAMAZDPFXLDBQL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.04
logP	0.8055
PSA	175.36
MR	97.3828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.33464
PM7_Total_Energy_ev	-5144.17537
PM7_Electronic_Energy_ev	-41092.63584
PM7_Dipole_Debye	7.65154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.848
PM7_COSMO_Area_square_ang	380.18
PM7_COSMO_Volue_cubic_ang	452.95
PM7_Electron_Affinity_ev	1.848
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	4.108014743049705
OPENEYE_Name	5-[bis(2-hydroxyethyl)amino]-~{N}-[2-(dimethylamino)ethyl]-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N(CCO)CCO)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCN(C)C
Canonical_SMILES	OCCN(c1cc(C(=O)NCCN(C)C)c(cc1[N](=O)O)[N](=O)O)CCO
InChI	1/C15H23N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)/f/h16H
InChI_3D	1S/C15H25N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)(H,24,25)(H,26,27)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,3,5,4,6,7,16,18,17,19,20,26,27,23,21,24,22,25/E:(1,2)(5,6)(7,8)(21,22)(24,25)(26,27)/F:m/E:m/CRV:19.5,20.5/rA:50nCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;;s10;;;s12;s13;s7s10;s4s12s13;s8s9s11;s5;s6;s19;s20;d7;d19;d20;s14;s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s26;s27;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.732,-5,0;0,-5,0;-.866,-2.5,0;-.866,-3.5,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;-.866,-4.5,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;.866,-1.5,0;1.7313,-1.0038,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.982,-4.567,0;-1.482,-5.433,0;-2.1651,-5.25,0;-.25,-5.433,0;.25,-4.567,0;.433,-5.25,0;-.366,-2.5,0;-1.366,-2.5,0;-1.366,-3.5,0;-.366,-3.5,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-1.299,-1.25,0;-4.9778,.3656,0;-2.8282,5.6219,0;
Duplicates	CHEMBL108554_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t0.sdf