CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07609_p0 (7083)

Formula C₁₂H₁₄N₂O

MW 202.26

InChIKey PJHSLLRNPASXIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.4032

PSA 29.27

MR 59.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.52273

PM7_Total_Energy_ev -2329.10393

PM7_Electronic_Energy_ev -14142.57321

PM7_Dipole_Debye 1.09177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 246.83

PM7_COSMO_Volue_cubic_ang 258.66

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.7563493692802377

OPENEYE_Name ~{N},~{N}-dimethyl-1-[5-(3-pyridyl)-2-furyl]methanamine

SMILES c1cc(cnc1)c2ccc(o2)CN(C)C

Canonical_SMILES CN(Cc1ccc(o1)c1cccnc1)C

InChI 1/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3

InChI_3D 1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,4,3,5,6,12,7,9,8,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;;s9;d5s6;s10s11s12;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-.8675,.4975,0;;2.6456,.4044,0;3.315,-.3406,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.8154,-1.2086,0;1.4998,-1.9416,0;2.2049,-3.5237,0;3.2225,-2.122,0;0,2.0104,0;2.3091,-2.5291,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;2.7495,.8935,0;3.8123,-.2882,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7936,-1.537,0;1.2061,-2.3462,0;1.0952,-1.6479,0;1.7076,-3.4716,0;2.7022,-3.5757,0;2.1528,-4.0209,0;3.426,-2.5787,0;3.6792,-1.9185,0;

Duplicates DB07609_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p0.sdf

Formula	C₁₂H₁₄N₂O
MW	202.26
InChIKey	PJHSLLRNPASXIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.4032
PSA	29.27
MR	59.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.52273
PM7_Total_Energy_ev	-2329.10393
PM7_Electronic_Energy_ev	-14142.57321
PM7_Dipole_Debye	1.09177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	246.83
PM7_COSMO_Volue_cubic_ang	258.66
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.7563493692802377
OPENEYE_Name	~{N},~{N}-dimethyl-1-[5-(3-pyridyl)-2-furyl]methanamine
SMILES	c1cc(cnc1)c2ccc(o2)CN(C)C
Canonical_SMILES	CN(Cc1ccc(o1)c1cccnc1)C
InChI	1/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
InChI_3D	1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,4,3,5,6,12,7,9,8,13,14,15/E:(1,2)/rA:29nCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;;s9;d5s6;s10s11s12;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-.8675,.4975,0;;2.6456,.4044,0;3.315,-.3406,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.8154,-1.2086,0;1.4998,-1.9416,0;2.2049,-3.5237,0;3.2225,-2.122,0;0,2.0104,0;2.3091,-2.5291,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;2.7495,.8935,0;3.8123,-.2882,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7936,-1.537,0;1.2061,-2.3462,0;1.0952,-1.6479,0;1.7076,-3.4716,0;2.7022,-3.5757,0;2.1528,-4.0209,0;3.426,-2.5787,0;3.6792,-1.9185,0;
Duplicates	DB07609_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p0.sdf