CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06711_p7 (6038)

Formula C₁₄H₁₅N₂

MW 211.29

InChIKey CNIIGCLFLJGOGP-PJALHBHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.3626

PSA 35.88

MR 75.9114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.13891

PM7_Total_Energy_ev -2287.5997

PM7_Electronic_Energy_ev -15420.08447

PM7_Dipole_Debye 9.57179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.727

PM7_LUMO_Energy_ev -4.203

PM7_COSMO_Area_square_ang 244.8

PM7_COSMO_Volue_cubic_ang 267.04

PM7_Electron_Affinity_ev 4.203

PM7_Ionization_Energy_ev 11.727

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -7.965

PM7_Electronigativity_ev 7.965

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 8.431848086124402

OPENEYE_Name 2-(1-naphthylmethyl)-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc2c(c1)cccc2CC3=[NH+]CCN3

Canonical_SMILES C1C[NH]=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)/p+1/fC14H15N2/h15-16H/q+1

InChI_3D 1S/C14H15N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,15-16H,8-10H2

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:m/E:m/rA:31nCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHH/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;s15;/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;1.2948,-.4048,0;

Duplicates DB06711_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p7.sdf

Formula	C₁₄H₁₅N₂
MW	211.29
InChIKey	CNIIGCLFLJGOGP-PJALHBHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.3626
PSA	35.88
MR	75.9114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.13891
PM7_Total_Energy_ev	-2287.5997
PM7_Electronic_Energy_ev	-15420.08447
PM7_Dipole_Debye	9.57179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.727
PM7_LUMO_Energy_ev	-4.203
PM7_COSMO_Area_square_ang	244.8
PM7_COSMO_Volue_cubic_ang	267.04
PM7_Electron_Affinity_ev	4.203
PM7_Ionization_Energy_ev	11.727
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-7.965
PM7_Electronigativity_ev	7.965
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	8.431848086124402
OPENEYE_Name	2-(1-naphthylmethyl)-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc2c(c1)cccc2CC3=[NH+]CCN3
Canonical_SMILES	C1C[NH]=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)/p+1/fC14H15N2/h15-16H/q+1
InChI_3D	1S/C14H15N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,15-16H,8-10H2
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:m/E:m/rA:31nCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHH/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;s15;/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;1.2948,-.4048,0;
Duplicates	DB06711_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06711_p7.sdf