CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06711_p0 (6037)

Formula C₁₄H₁₄N₂

MW 210.28

InChIKey CNIIGCLFLJGOGP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.1484

PSA 24.39

MR 74.9487

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.47979

PM7_Total_Energy_ev -2280.08315

PM7_Electronic_Energy_ev -15024.70464

PM7_Dipole_Debye 3.80567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 243.58

PM7_COSMO_Volue_cubic_ang 263.5

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 2.950447008934352

OPENEYE_Name 2-(1-naphthylmethyl)-4,5-dihydro-1~{H}-imidazole

SMILES c1ccc2c(c1)cccc2CC3=NCCN3

Canonical_SMILES C1CN=C(N1)Cc1cccc2c1cccc2

InChI 1/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,6,7,5,12,13,14,8,10,9,11,15,16/E:(8,9)(15,16)/F:1,2,3,4,6,7,5,13,12,14,8,10,9,11,16,15/rA:30nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s10s11;d11s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s16;/rC:5.4502,-.4481,0;4.4925,-.755,0;4.3875,2.8603,0;5.6593,.5304,0;3.744,-.0835,0;5.1306,2.1838,0;3.4302,2.5521,0;4.92,1.2061,0;3.9627,.898,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;5.8209,-.7836,0;4.388,-1.244,0;4.4935,3.3489,0;6.1355,.6828,0;3.2679,-.2361,0;5.6067,2.3363,0;3.0599,2.888,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;

Duplicates DB06711_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p0.sdf

Formula	C₁₄H₁₄N₂
MW	210.28
InChIKey	CNIIGCLFLJGOGP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.1484
PSA	24.39
MR	74.9487
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.47979
PM7_Total_Energy_ev	-2280.08315
PM7_Electronic_Energy_ev	-15024.70464
PM7_Dipole_Debye	3.80567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	243.58
PM7_COSMO_Volue_cubic_ang	263.5
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	2.950447008934352
OPENEYE_Name	2-(1-naphthylmethyl)-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc2c(c1)cccc2CC3=NCCN3
Canonical_SMILES	C1CN=C(N1)Cc1cccc2c1cccc2
InChI	1/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,6,7,5,12,13,14,8,10,9,11,15,16/E:(8,9)(15,16)/F:1,2,3,4,6,7,5,13,12,14,8,10,9,11,16,15/rA:30nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s10s11;d11s12;s11s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s16;/rC:5.4502,-.4481,0;4.4925,-.755,0;4.3875,2.8603,0;5.6593,.5304,0;3.744,-.0835,0;5.1306,2.1838,0;3.4302,2.5521,0;4.92,1.2061,0;3.9627,.898,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;5.8209,-.7836,0;4.388,-1.244,0;4.4935,3.3489,0;6.1355,.6828,0;3.2679,-.2361,0;5.6067,2.3363,0;3.0599,2.888,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;
Duplicates	DB06711_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p0.sdf