CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00937_s0_p7 (1098)

Formula C₁₃H₂₀NO

MW 206.31

InChIKey XXEPPPIWZFICOJ-SRTRMVLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 1.1825

PSA 21.51

MR 64.8252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.71511

PM7_Total_Energy_ev -2341.82255

PM7_Electronic_Energy_ev -15840.77196

PM7_Dipole_Debye 7.36818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.921

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 257.91

PM7_COSMO_Volue_cubic_ang 286.76

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 12.921

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -8.4745

PM7_Electronigativity_ev 8.4745

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 8.07569439446756

OPENEYE_Name diethyl-[(1~{S})-1-methyl-2-oxo-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(=O)C(C)[NH+](CC)CC

Canonical_SMILES CC[NH+]([C@H](C(=O)c1ccccc1)C)CC

InChI 1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1/fC13H20NO/h14H/q+1

InChI_3D 1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,4,5,13,6,7,14,15/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:35cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s7s10;s11s12s13;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;2.0981,6.1264,0;-.634,6.8585,0;1.366,3.3944,0;1.232,5.6264,0;-.134,5.9925,0;.866,4.2604,0;.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8481,6.5594,0;2.3481,5.6934,0;2.5311,6.3764,0;-.201,7.1085,0;-1.067,6.6085,0;-.884,7.2915,0;.933,3.1444,0;1.799,3.6444,0;1.616,2.9614,0;1.4821,5.1934,0;.982,6.0594,0;-.567,5.7425,0;.299,6.2425,0;1.299,4.5104,0;-.067,4.8764,0;

Duplicates DB00937_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p7.sdf

Formula	C₁₃H₂₀NO
MW	206.31
InChIKey	XXEPPPIWZFICOJ-SRTRMVLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	1.1825
PSA	21.51
MR	64.8252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.71511
PM7_Total_Energy_ev	-2341.82255
PM7_Electronic_Energy_ev	-15840.77196
PM7_Dipole_Debye	7.36818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.921
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	257.91
PM7_COSMO_Volue_cubic_ang	286.76
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	12.921
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-8.4745
PM7_Electronigativity_ev	8.4745
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	8.07569439446756
OPENEYE_Name	diethyl-[(1~{S})-1-methyl-2-oxo-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(=O)C(C)[NH+](CC)CC
Canonical_SMILES	CC[NH+]([C@H](C(=O)c1ccccc1)C)CC
InChI	1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1/fC13H20NO/h14H/q+1
InChI_3D	1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,4,5,13,6,7,14,15/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:35cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s9;s7s10;s11s12s13;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;2.0981,6.1264,0;-.634,6.8585,0;1.366,3.3944,0;1.232,5.6264,0;-.134,5.9925,0;.866,4.2604,0;.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8481,6.5594,0;2.3481,5.6934,0;2.5311,6.3764,0;-.201,7.1085,0;-1.067,6.6085,0;-.884,7.2915,0;.933,3.1444,0;1.799,3.6444,0;1.616,2.9614,0;1.4821,5.1934,0;.982,6.0594,0;-.567,5.7425,0;.299,6.2425,0;1.299,4.5104,0;-.067,4.8764,0;
Duplicates	DB00937_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00937_s0_p7.sdf