CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16866 (13164)

Formula C₁₄H₁₉NO

MW 217.31

InChIKey DECIPOUIJURFOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.8307

PSA 21.26

MR 72.4177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.37442

PM7_Total_Energy_ev -2457.59702

PM7_Electronic_Energy_ev -16591.95961

PM7_Dipole_Debye 1.34135

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.51

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 266.95

PM7_COSMO_Volue_cubic_ang 285.81

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 7.51

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -3.775

PM7_Electronigativity_ev 3.775

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 1.9077141900937082

OPENEYE_Name 6-ethoxy-2,2,4-trimethyl-1~{H}-quinoline

SMILES c1cc(cc2c1NC(C=C2C)(C)C)OCC

Canonical_SMILES CCOc1ccc2c(c1)C(=CC(N2)(C)C)C

InChI 1/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

InChI_3D 1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

AuxInfo 1/0/N:13,10,11,12,14,2,1,3,7,8,6,4,5,9,15,16/E:(3,4)/rA:35nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s8;s9;s9;;s13;s5s9;s6s14;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.0927,2.6424,0;4.4687,.8229,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;4.558,1.3148,0;4.3795,.3309,0;4.9607,.7336,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.8616,-3.0013,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;

Duplicates DB16866

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16866.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16866.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16866.sdf

Formula	C₁₄H₁₉NO
MW	217.31
InChIKey	DECIPOUIJURFOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.8307
PSA	21.26
MR	72.4177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.37442
PM7_Total_Energy_ev	-2457.59702
PM7_Electronic_Energy_ev	-16591.95961
PM7_Dipole_Debye	1.34135
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.51
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	266.95
PM7_COSMO_Volue_cubic_ang	285.81
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	7.51
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-3.775
PM7_Electronigativity_ev	3.775
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	1.9077141900937082
OPENEYE_Name	6-ethoxy-2,2,4-trimethyl-1~{H}-quinoline
SMILES	c1cc(cc2c1NC(C=C2C)(C)C)OCC
Canonical_SMILES	CCOc1ccc2c(c1)C(=CC(N2)(C)C)C
InChI	1/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
InChI_3D	1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
AuxInfo	1/0/N:13,10,11,12,14,2,1,3,7,8,6,4,5,9,15,16/E:(3,4)/rA:35nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;s8;s9;s9;;s13;s5s9;s6s14;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.0927,2.6424,0;4.4687,.8229,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;4.558,1.3148,0;4.3795,.3309,0;4.9607,.7336,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-.8616,-3.0013,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;
Duplicates	DB16866
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16866.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16866.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16866.sdf