CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00281_p7 (241)

Formula C₁₄H₂₃N₂O

MW 235.35

InChIKey NNJVILVZKWQKPM-QIOXDFETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.2396

PSA 33.54

MR 74.0684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.56612

PM7_Total_Energy_ev -2692.02689

PM7_Electronic_Energy_ev -19315.72457

PM7_Dipole_Debye 12.26474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.664

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 290.11

PM7_COSMO_Volue_cubic_ang 323.7

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.664

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -7.7845

PM7_Electronigativity_ev 7.7845

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 7.810083805902822

OPENEYE_Name [2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium

SMILES c1cc(c(c(c1)C)NC(=O)C[NH+](CC)CC)C

Canonical_SMILES CC[NH+](CC(=O)Nc1c(C)cccc1C)CC

InChI 1/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1/fC14H23N2O/h15-16H/q+1

InChI_3D 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1

AuxInfo 1/1/N:10,11,8,9,13,14,1,2,3,12,4,5,7,6,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;s7;s10;s11;s6s7;s12s13s14;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;2.866,6.2604,0;-1.134,6.2604,0;.866,5.2604,0;1.866,6.2604,0;-.134,6.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.866,5.7604,0;2.866,6.7604,0;3.366,6.2604,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;1.366,5.2604,0;.366,5.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.134,5.7604,0;-.134,6.7604,0;-.433,4.0104,0;.866,6.7604,0;

Duplicates DB00281_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p7.sdf

Formula	C₁₄H₂₃N₂O
MW	235.35
InChIKey	NNJVILVZKWQKPM-QIOXDFETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.2396
PSA	33.54
MR	74.0684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.56612
PM7_Total_Energy_ev	-2692.02689
PM7_Electronic_Energy_ev	-19315.72457
PM7_Dipole_Debye	12.26474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.664
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	290.11
PM7_COSMO_Volue_cubic_ang	323.7
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.664
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-7.7845
PM7_Electronigativity_ev	7.7845
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	7.810083805902822
OPENEYE_Name	[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)C[NH+](CC)CC)C
Canonical_SMILES	CC[NH+](CC(=O)Nc1c(C)cccc1C)CC
InChI	1/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1/fC14H23N2O/h15-16H/q+1
InChI_3D	1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1
AuxInfo	1/1/N:10,11,8,9,13,14,1,2,3,12,4,5,7,6,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;;s7;s10;s11;s6s7;s12s13s14;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;2.866,6.2604,0;-1.134,6.2604,0;.866,5.2604,0;1.866,6.2604,0;-.134,6.2604,0;0,3.7604,0;.866,6.2604,0;1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.866,5.7604,0;2.866,6.7604,0;3.366,6.2604,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;1.366,5.2604,0;.366,5.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.134,5.7604,0;-.134,6.7604,0;-.433,4.0104,0;.866,6.7604,0;
Duplicates	DB00281_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00281_p7.sdf