CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11282 (9097)

Formula C₁₂H₁₇NO

MW 191.27

InChIKey MMOXZBCLCQITDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.477

PSA 20.31

MR 58.9195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.44732

PM7_Total_Energy_ev -2185.42157

PM7_Electronic_Energy_ev -13869.88621

PM7_Dipole_Debye 4.5882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 237.92

PM7_COSMO_Volue_cubic_ang 261.14

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.326962024969883

OPENEYE_Name ~{N},~{N}-diethyl-3-methyl-benzamide

SMILES c1cc(cc(c1)C)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)c1cccc(c1)C)CC

InChI 1/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

InChI_3D 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

AuxInfo 1/0/N:9,10,8,11,12,1,3,2,4,6,5,7,13,14/E:(1,2)(4,5)/rA:31nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s9;s10;s7s11s12;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;0,3.0104,0;3.2514,2.119,0;4.9791,-.8835,0;3.25,1.119,0;4.1138,-.3822,0;3.2485,.119,0;2.3803,-1.3797,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.75,1.1183,0;2.75,1.1198,0;3.8632,-.8149,0;4.3645,.0504,0;

Duplicates DB11282

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11282.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11282.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11282.sdf

Formula	C₁₂H₁₇NO
MW	191.27
InChIKey	MMOXZBCLCQITDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.477
PSA	20.31
MR	58.9195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.44732
PM7_Total_Energy_ev	-2185.42157
PM7_Electronic_Energy_ev	-13869.88621
PM7_Dipole_Debye	4.5882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	237.92
PM7_COSMO_Volue_cubic_ang	261.14
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.326962024969883
OPENEYE_Name	~{N},~{N}-diethyl-3-methyl-benzamide
SMILES	c1cc(cc(c1)C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)c1cccc(c1)C)CC
InChI	1/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChI_3D	1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
AuxInfo	1/0/N:9,10,8,11,12,1,3,2,4,6,5,7,13,14/E:(1,2)(4,5)/rA:31nCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s9;s10;s7s11s12;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;0,3.0104,0;3.2514,2.119,0;4.9791,-.8835,0;3.25,1.119,0;4.1138,-.3822,0;3.2485,.119,0;2.3803,-1.3797,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;3.75,1.1183,0;2.75,1.1198,0;3.8632,-.8149,0;4.3645,.0504,0;
Duplicates	DB11282
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11282.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11282.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11282.sdf