CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102076_s0_p7_t0 (2241)

Formula C₁₆H₁₇N₂

MW 237.32

InChIKey KLVGOUOHIKWQFO-UHFFFAOYNA-N

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 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 2.6859

PSA 24.72

MR 84.857

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 322.74074

PM7_Total_Energy_ev -2528.37263

PM7_Electronic_Energy_ev -17806.17958

PM7_Dipole_Debye 4.30199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.097

PM7_LUMO_Energy_ev -8.317

PM7_COSMO_Area_square_ang 264.54

PM7_COSMO_Volue_cubic_ang 301.16

PM7_Electron_Affinity_ev 8.317

PM7_Ionization_Energy_ev 12.097

PM7_Energy_Gap_ev 3.78

PM7_Global_Hardness_ev 1.89

PM7_Global_Softness_ev 0.5291005291005291

PM7_Chemical_Potential_ev -10.207

PM7_Electronigativity_ev 10.207

PM7_Back_Donation_Energy_ev -0.4725

PM7_Electrophilicity_ev 27.561600264550265

OPENEYE_Name 4-[(1~{S})-1-(1-naphthyl)propyl]imidazol-4-ylium

SMILES c1ccc2c(c1)cccc2C([C+]3C=NC=N3)CC

Canonical_SMILES CC[C@@H](c1cccc2c1cccc2)[C@H]1C=NC=N1

InChI 1/C16H15N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h3-11,13H,2H2,1H3/q+1

InChI_3D 1S/C16H16N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h3-11,13,16H,2H2,1H3/t13-,16+/m0/s1

AuxInfo 1/0/N:14,15,1,2,3,4,6,5,7,11,12,8,16,9,10,13,18,17/CRV:16+1/rA:33cCCCCCCCCCCCCC+CCCNNHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11;;s14;s10s13s15;d12s13;d11s12;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s14;s15;s15;s16;/rC:-5.1583,-.2127,0;-4.2009,-.5205,0;-4.0925,3.0946,0;-5.3665,.7659,0;-3.4518,.1503,0;-4.8362,2.4188,0;-3.1355,2.7855,0;-4.6265,1.441,0;-3.6695,1.1319,0;-2.9222,1.8007,0;;1.3131,.9519,0;-.3065,.9519,0;-.6404,3.1629,0;-.949,2.2117,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-5.5293,-.5479,0;-4.0968,-1.0096,0;-4.198,3.5834,0;-5.8426,.9188,0;-2.9758,-.0028,0;-5.3122,2.5718,0;-2.7649,3.1211,0;-.2944,-.4041,0;1.7888,1.1058,0;-.1648,3.0086,0;-1.116,3.3172,0;-.486,3.6385,0;-1.4246,2.3661,0;-.4734,2.0574,0;-1.412,.785,0;

Duplicates CHEMBL102076_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102076_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102076_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102076_s0_p7_t0.sdf

Formula	C₁₆H₁₇N₂
MW	237.32
InChIKey	KLVGOUOHIKWQFO-UHFFFAOYNA-N
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	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	2.6859
PSA	24.72
MR	84.857
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	322.74074
PM7_Total_Energy_ev	-2528.37263
PM7_Electronic_Energy_ev	-17806.17958
PM7_Dipole_Debye	4.30199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.097
PM7_LUMO_Energy_ev	-8.317
PM7_COSMO_Area_square_ang	264.54
PM7_COSMO_Volue_cubic_ang	301.16
PM7_Electron_Affinity_ev	8.317
PM7_Ionization_Energy_ev	12.097
PM7_Energy_Gap_ev	3.78
PM7_Global_Hardness_ev	1.89
PM7_Global_Softness_ev	0.5291005291005291
PM7_Chemical_Potential_ev	-10.207
PM7_Electronigativity_ev	10.207
PM7_Back_Donation_Energy_ev	-0.4725
PM7_Electrophilicity_ev	27.561600264550265
OPENEYE_Name	4-[(1~{S})-1-(1-naphthyl)propyl]imidazol-4-ylium
SMILES	c1ccc2c(c1)cccc2C([C+]3C=NC=N3)CC
Canonical_SMILES	CC[C@@H](c1cccc2c1cccc2)[C@H]1C=NC=N1
InChI	1/C16H15N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h3-11,13H,2H2,1H3/q+1
InChI_3D	1S/C16H16N2/c1-2-13(16-10-17-11-18-16)15-9-5-7-12-6-3-4-8-14(12)15/h3-11,13,16H,2H2,1H3/t13-,16+/m0/s1
AuxInfo	1/0/N:14,15,1,2,3,4,6,5,7,11,12,8,16,9,10,13,18,17/CRV:16+1/rA:33cCCCCCCCCCCCCC+CCCNNHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11;;s14;s10s13s15;d12s13;d11s12;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s14;s15;s15;s16;/rC:-5.1583,-.2127,0;-4.2009,-.5205,0;-4.0925,3.0946,0;-5.3665,.7659,0;-3.4518,.1503,0;-4.8362,2.4188,0;-3.1355,2.7855,0;-4.6265,1.441,0;-3.6695,1.1319,0;-2.9222,1.8007,0;;1.3131,.9519,0;-.3065,.9519,0;-.6404,3.1629,0;-.949,2.2117,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-5.5293,-.5479,0;-4.0968,-1.0096,0;-4.198,3.5834,0;-5.8426,.9188,0;-2.9758,-.0028,0;-5.3122,2.5718,0;-2.7649,3.1211,0;-.2944,-.4041,0;1.7888,1.1058,0;-.1648,3.0086,0;-1.116,3.3172,0;-.486,3.6385,0;-1.4246,2.3661,0;-.4734,2.0574,0;-1.412,.785,0;
Duplicates	CHEMBL102076_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102076_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102076_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102076_s0_p7_t0.sdf