CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01996 (2245)

Formula C₆H₇N

MW 93.13

InChIKey ITQTTZVARXURQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.39

PSA 12.89

MR 29.203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.88137

PM7_Total_Energy_ev -1017.45629

PM7_Electronic_Energy_ev -4338.23144

PM7_Dipole_Debye 2.82369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 134.34

PM7_COSMO_Volue_cubic_ang 124.54

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 2.608168272662384

OPENEYE_Name 3-methylpyridine

SMILES c1cc(cnc1)C

Canonical_SMILES Cc1cccnc1

InChI 1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

InChI_3D 1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

AuxInfo 1/0/N:6,1,2,3,4,5,7/rA:14nCCCCCCNHHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s1;s2;s3;s4;s6;s6;s6;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;

Duplicates DB01996

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01996.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01996.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01996.sdf

Formula	C₆H₇N
MW	93.13
InChIKey	ITQTTZVARXURQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.39
PSA	12.89
MR	29.203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.88137
PM7_Total_Energy_ev	-1017.45629
PM7_Electronic_Energy_ev	-4338.23144
PM7_Dipole_Debye	2.82369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	134.34
PM7_COSMO_Volue_cubic_ang	124.54
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	2.608168272662384
OPENEYE_Name	3-methylpyridine
SMILES	c1cc(cnc1)C
Canonical_SMILES	Cc1cccnc1
InChI	1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChI_3D	1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,7/rA:14nCCCCCCNHHHHHHH/rB:d1;s1;;s2d4;s5;d3s4;s1;s2;s3;s4;s6;s6;s6;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;
Duplicates	DB01996
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01996.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01996.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01996.sdf