CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01011 (1184)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey FJLBFSROUSIWMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.6371

PSA 42.85

MR 66.2105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.51403

PM7_Total_Energy_ev -2575.5117

PM7_Electronic_Energy_ev -17139.14611

PM7_Dipole_Debye 2.38684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 250.76

PM7_COSMO_Volue_cubic_ang 284.26

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 3.276985907799869

OPENEYE_Name 2-methyl-1,2-bis(3-pyridyl)propan-1-one

SMILES c1cc(cnc1)C(=O)C(c2cccnc2)(C)C

Canonical_SMILES O=C(C(c1cccnc1)(C)C)c1cccnc1

InChI 1/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

InChI_3D 1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,8,9,10,11,14,15,16,17/E:(1,2)/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;;;s10s11s12s13;d5s7;d6s8;d11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;6.5003,.9868,0;;5.6314,.4918,0;-.8675,1.5027,0;6.5032,1.992,0;.8675,1.5027,0;4.7683,1.997,0;.8675,.4975,0;4.7653,.9918,0;2.3818,-.3797,0;2.7498,.9858,0;3.7473,-.7477,0;3.2485,.119,0;0,2.0104,0;5.6372,2.5022,0;2.3803,-1.3797,0;-1.3001,.2469,0;6.9322,.7349,0;0,-.5,0;5.6299,-.0082,0;-1.3012,1.7514,0;6.9377,2.2395,0;1.3012,1.7514,0;4.3352,2.247,0;3.1832,1.2352,0;2.3164,.7364,0;2.5004,1.4192,0;3.3139,-.9971,0;4.1806,-.4983,0;3.9966,-1.1811,0;

Duplicates DB01011

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01011.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01011.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01011.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	FJLBFSROUSIWMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.6371
PSA	42.85
MR	66.2105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.51403
PM7_Total_Energy_ev	-2575.5117
PM7_Electronic_Energy_ev	-17139.14611
PM7_Dipole_Debye	2.38684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	250.76
PM7_COSMO_Volue_cubic_ang	284.26
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	3.276985907799869
OPENEYE_Name	2-methyl-1,2-bis(3-pyridyl)propan-1-one
SMILES	c1cc(cnc1)C(=O)C(c2cccnc2)(C)C
Canonical_SMILES	O=C(C(c1cccnc1)(C)C)c1cccnc1
InChI	1/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
InChI_3D	1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,8,9,10,11,14,15,16,17/E:(1,2)/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;;;s10s11s12s13;d5s7;d6s8;d11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;6.5003,.9868,0;;5.6314,.4918,0;-.8675,1.5027,0;6.5032,1.992,0;.8675,1.5027,0;4.7683,1.997,0;.8675,.4975,0;4.7653,.9918,0;2.3818,-.3797,0;2.7498,.9858,0;3.7473,-.7477,0;3.2485,.119,0;0,2.0104,0;5.6372,2.5022,0;2.3803,-1.3797,0;-1.3001,.2469,0;6.9322,.7349,0;0,-.5,0;5.6299,-.0082,0;-1.3012,1.7514,0;6.9377,2.2395,0;1.3012,1.7514,0;4.3352,2.247,0;3.1832,1.2352,0;2.3164,.7364,0;2.5004,1.4192,0;3.3139,-.9971,0;4.1806,-.4983,0;3.9966,-1.1811,0;
Duplicates	DB01011
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01011.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01011.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01011.sdf