CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103505_m2_p0 (3614)

Formula C₁₅H₁₅N₃

MW 237.3

InChIKey IETBYHNTLKMEHH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.5483

PSA 27.63

MR 82.1147

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.64037

PM7_Total_Energy_ev -2602.0549

PM7_Electronic_Energy_ev -17838.13336

PM7_Dipole_Debye 3.6544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 273.11

PM7_COSMO_Volue_cubic_ang 292.27

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.2389138336347196

OPENEYE_Name ~{N},1-diphenyl-4,5-dihydroimidazol-2-amine

SMILES c1ccc(cc1)N2C(=NCC2)Nc3ccccc3

Canonical_SMILES c1ccc(cc1)NC1=NCCN1c1ccccc1

InChI 1/C15H15N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)/f/h17H

InChI_3D 1S/C15H15N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,14,15,12,11,13,16,18,17/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;d13s14;s11s13s15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s18;/rC:.4961,4.553,0;4.4991,-.7577,0;1.3644,4.0568,0;-.3706,4.0542,0;3.5485,-1.0682,0;4.7111,.2196,0;1.3659,3.0516,0;-.3691,3.049,0;2.8023,-.3946,0;3.965,.8932,0;.4992,2.5426,0;3.0068,.5895,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4953,5.053,0;4.8702,-1.0927,0;1.7966,4.3081,0;-.8037,4.3041,0;3.4446,-1.5573,0;5.1871,.3728,0;1.8,2.8036,0;-.8025,2.7996,0;2.3271,-.5499,0;4.071,1.3819,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.3692,1.7486,0;

Duplicates CHEMBL103505_m2_p0;CHEMBL1179888_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p0.sdf

Formula	C₁₅H₁₅N₃
MW	237.3
InChIKey	IETBYHNTLKMEHH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.5483
PSA	27.63
MR	82.1147
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.64037
PM7_Total_Energy_ev	-2602.0549
PM7_Electronic_Energy_ev	-17838.13336
PM7_Dipole_Debye	3.6544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	273.11
PM7_COSMO_Volue_cubic_ang	292.27
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.2389138336347196
OPENEYE_Name	~{N},1-diphenyl-4,5-dihydroimidazol-2-amine
SMILES	c1ccc(cc1)N2C(=NCC2)Nc3ccccc3
Canonical_SMILES	c1ccc(cc1)NC1=NCCN1c1ccccc1
InChI	1/C15H15N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)/f/h17H
InChI_3D	1S/C15H15N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,14,15,12,11,13,16,18,17/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;d13s14;s11s13s15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s18;/rC:.4961,4.553,0;4.4991,-.7577,0;1.3644,4.0568,0;-.3706,4.0542,0;3.5485,-1.0682,0;4.7111,.2196,0;1.3659,3.0516,0;-.3691,3.049,0;2.8023,-.3946,0;3.965,.8932,0;.4992,2.5426,0;3.0068,.5895,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4953,5.053,0;4.8702,-1.0927,0;1.7966,4.3081,0;-.8037,4.3041,0;3.4446,-1.5573,0;5.1871,.3728,0;1.8,2.8036,0;-.8025,2.7996,0;2.3271,-.5499,0;4.071,1.3819,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.3692,1.7486,0;
Duplicates	CHEMBL103505_m2_p0;CHEMBL1179888_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p0.sdf