CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06112_s0_p7 (5652)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey XKEVWMVUIDDRMC-QEPAAVTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 1.3181

PSA 35.07

MR 65.5654

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.25586

PM7_Total_Energy_ev -2636.76828

PM7_Electronic_Energy_ev -17436.07021

PM7_Dipole_Debye 14.03293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 266.06

PM7_COSMO_Volue_cubic_ang 292.98

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -7.473

PM7_Electronigativity_ev 7.473

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 7.150541485275288

OPENEYE_Name [(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-isopropyl-ammonium

SMILES c1cc2c(cc1CC(C)[NH2+]C(C)C)OCO2

Canonical_SMILES CC([NH2+][C@H](Cc1ccc2c(c1)OCO2)C)C

InChI 1/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3/p+1/fC13H20NO2/h14H/q+1

InChI_3D 1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,11,3,7,12,13,4,5,6,14,15,16/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s8s9;s10s11;s12s13;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-1.5935,-4.2401,0;.1371,-3.2377,0;-2.596,-2.5094,0;-.8653,-1.507,0;-.7282,-3.7389,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.8442,-3.8074,0;-1.3429,-4.6727,0;-2.0262,-4.4907,0;-.1135,-2.805,0;.5698,-2.9871,0;.3877,-3.6703,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.0286,-2.76,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-.4776,-4.1715,0;-1.9813,-1.5756,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;

Duplicates DB06112_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	XKEVWMVUIDDRMC-QEPAAVTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	1.3181
PSA	35.07
MR	65.5654
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.25586
PM7_Total_Energy_ev	-2636.76828
PM7_Electronic_Energy_ev	-17436.07021
PM7_Dipole_Debye	14.03293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	266.06
PM7_COSMO_Volue_cubic_ang	292.98
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-7.473
PM7_Electronigativity_ev	7.473
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	7.150541485275288
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-isopropyl-ammonium
SMILES	c1cc2c(cc1CC(C)[NH2+]C(C)C)OCO2
Canonical_SMILES	CC([NH2+][C@H](Cc1ccc2c(c1)OCO2)C)C
InChI	1/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3/p+1/fC13H20NO2/h14H/q+1
InChI_3D	1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,11,3,7,12,13,4,5,6,14,15,16/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s8s9;s10s11;s12s13;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-1.5935,-4.2401,0;.1371,-3.2377,0;-2.596,-2.5094,0;-.8653,-1.507,0;-.7282,-3.7389,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.8442,-3.8074,0;-1.3429,-4.6727,0;-2.0262,-4.4907,0;-.1135,-2.805,0;.5698,-2.9871,0;.3877,-3.6703,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.0286,-2.76,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-.4776,-4.1715,0;-1.9813,-1.5756,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;
Duplicates	DB06112_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p7.sdf