CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100198_p0 (217)

Formula C₁₃H₁₈N₄O

MW 246.31

InChIKey IPEWCJVARRJXDP-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.6394

PSA 56.73

MR 79.6799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.74063

PM7_Total_Energy_ev -2879.06771

PM7_Electronic_Energy_ev -20092.59385

PM7_Dipole_Debye 2.48258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 278.05

PM7_COSMO_Volue_cubic_ang 314.04

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.244

PM7_Electronigativity_ev 4.244

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.1275142924639736

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

SMILES c1ccc(c(c1)C(=O)N(C)C)NCC2=NCCN2

Canonical_SMILES CN(C(=O)c1ccccc1NCC1=NCCN1)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)/f/h14H

InChI_3D 1S/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)

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:11,12,1,2,3,4,10,9,13,5,6,7,8,15,14,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100198_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.sdf

Formula	C₁₃H₁₈N₄O
MW	246.31
InChIKey	IPEWCJVARRJXDP-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.6394
PSA	56.73
MR	79.6799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.74063
PM7_Total_Energy_ev	-2879.06771
PM7_Electronic_Energy_ev	-20092.59385
PM7_Dipole_Debye	2.48258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	278.05
PM7_COSMO_Volue_cubic_ang	314.04
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.244
PM7_Electronigativity_ev	4.244
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.1275142924639736
OPENEYE_Name	2-(4,5-dihydro-1~{H}-imidazol-2-ylmethylamino)-~{N},~{N}-dimethyl-benzamide
SMILES	c1ccc(c(c1)C(=O)N(C)C)NCC2=NCCN2
Canonical_SMILES	CN(C(=O)c1ccccc1NCC1=NCCN1)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)/f/h14H
InChI_3D	1S/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)
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:11,12,1,2,3,4,10,9,13,5,6,7,8,15,14,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100198_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100198_p0.sdf