CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100198_p7 (218)

Formula C₁₃H₁₉N₄O

MW 247.32

InChIKey IPEWCJVARRJXDP-MKBJJJOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.8536

PSA 68.22

MR 80.6426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.79061

PM7_Total_Energy_ev -2886.498

PM7_Electronic_Energy_ev -20244.2798

PM7_Dipole_Debye 12.1204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -4.399

PM7_COSMO_Area_square_ang 287.76

PM7_COSMO_Volue_cubic_ang 309.69

PM7_Electron_Affinity_ev 4.399

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -7.912

PM7_Electronigativity_ev 7.912

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 8.909727298605182

OPENEYE_Name 2-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethylamino)-~{N},~{N}-dimethyl-benzamide

SMILES c1ccc(c(c1)C(=O)N(C)C)NCC2=[NH+]CCN2

Canonical_SMILES CN(C(=O)c1ccccc1NCC1=[NH]CCN1)C

InChI 1/C13H18N4O/c1-17(2)13(18)10-5-3-4-6-11(10)16-9-12-14-7-8-15-12/h3-6,16H,7-9H2,1-2H3,(H,14,15)/p+1/fC13H19N4O/h14-15H/q+1

InChI_3D 1S/C13H19N4O/c1-17(2)13(18)10-5-3-4-6-11(10)16-9-12-14-7-8-15-12/h3-6,14-16H,7-9H2,1-2H3

AuxInfo 1/1/N:11,12,1,2,3,4,9,10,13,5,6,7,8,14,15,16,17,18/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;;s7;d7s9;s7s10;s6s13;s8s11s12;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s14;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;5.1286,2.1782,0;;-.3065,.9519,0;6.8212,1.8109,0;6.293,3.4604,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.0809,2.4832,0;4.3883,2.8505,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.485,1.4407,0;7.1574,2.181,0;7.1913,1.4747,0;6.7816,3.3544,0;5.8044,3.5665,0;6.3991,3.949,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;3.3206,2.0563,0;1.2948,-.4048,0;

Duplicates CHEMBL100198_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.sdf

Formula	C₁₃H₁₉N₄O
MW	247.32
InChIKey	IPEWCJVARRJXDP-MKBJJJOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.8536
PSA	68.22
MR	80.6426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.79061
PM7_Total_Energy_ev	-2886.498
PM7_Electronic_Energy_ev	-20244.2798
PM7_Dipole_Debye	12.1204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-4.399
PM7_COSMO_Area_square_ang	287.76
PM7_COSMO_Volue_cubic_ang	309.69
PM7_Electron_Affinity_ev	4.399
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-7.912
PM7_Electronigativity_ev	7.912
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	8.909727298605182
OPENEYE_Name	2-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethylamino)-~{N},~{N}-dimethyl-benzamide
SMILES	c1ccc(c(c1)C(=O)N(C)C)NCC2=[NH+]CCN2
Canonical_SMILES	CN(C(=O)c1ccccc1NCC1=[NH]CCN1)C
InChI	1/C13H18N4O/c1-17(2)13(18)10-5-3-4-6-11(10)16-9-12-14-7-8-15-12/h3-6,16H,7-9H2,1-2H3,(H,14,15)/p+1/fC13H19N4O/h14-15H/q+1
InChI_3D	1S/C13H19N4O/c1-17(2)13(18)10-5-3-4-6-11(10)16-9-12-14-7-8-15-12/h3-6,14-16H,7-9H2,1-2H3
AuxInfo	1/1/N:11,12,1,2,3,4,9,10,13,5,6,7,8,14,15,16,17,18/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;;s7;d7s9;s7s10;s6s13;s8s11s12;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s14;/rC:5.4505,-.4499,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;5.1286,2.1782,0;;-.3065,.9519,0;6.8212,1.8109,0;6.293,3.4604,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.0809,2.4832,0;4.3883,2.8505,0;5.8216,-.785,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.485,1.4407,0;7.1574,2.181,0;7.1913,1.4747,0;6.7816,3.3544,0;5.8044,3.5665,0;6.3991,3.949,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;3.3206,2.0563,0;1.2948,-.4048,0;
Duplicates	CHEMBL100198_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p7.sdf