CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103505_m2_p7 (3615)

Formula C₁₅H₁₆N₃

MW 238.31

InChIKey IETBYHNTLKMEHH-ZMLSTZQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.7625

PSA 39.12

MR 83.0774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.25101

PM7_Total_Energy_ev -2609.83674

PM7_Electronic_Energy_ev -18187.31395

PM7_Dipole_Debye 3.90535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -4.324

PM7_COSMO_Area_square_ang 275.16

PM7_COSMO_Volue_cubic_ang 296.4

PM7_Electron_Affinity_ev 4.324

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -8.347

PM7_Electronigativity_ev 8.347

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 8.659260377827492

OPENEYE_Name ~{N},1-diphenyl-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)N2C(=[NH+]CC2)Nc3ccccc3

Canonical_SMILES c1ccc(cc1)NC1=[NH]CCN1c1ccccc1

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)/p+1/fC15H16N3/h16-17H/q+1

InChI_3D 1S/C15H16N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2

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:34nCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/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;s16;/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;1.2948,-.4048,0;

Duplicates CHEMBL103505_m2_p7;CHEMBL1179888_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p7.sdf

Formula	C₁₅H₁₆N₃
MW	238.31
InChIKey	IETBYHNTLKMEHH-ZMLSTZQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.7625
PSA	39.12
MR	83.0774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.25101
PM7_Total_Energy_ev	-2609.83674
PM7_Electronic_Energy_ev	-18187.31395
PM7_Dipole_Debye	3.90535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-4.324
PM7_COSMO_Area_square_ang	275.16
PM7_COSMO_Volue_cubic_ang	296.4
PM7_Electron_Affinity_ev	4.324
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-8.347
PM7_Electronigativity_ev	8.347
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	8.659260377827492
OPENEYE_Name	~{N},1-diphenyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)N2C(=[NH+]CC2)Nc3ccccc3
Canonical_SMILES	c1ccc(cc1)NC1=[NH]CCN1c1ccccc1
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)/p+1/fC15H16N3/h16-17H/q+1
InChI_3D	1S/C15H16N3/c1-3-7-13(8-4-1)17-15-16-11-12-18(15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2
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:34nCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/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;s16;/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;1.2948,-.4048,0;
Duplicates	CHEMBL103505_m2_p7;CHEMBL1179888_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103505_m2_p7.sdf