CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06112_s0_p0 (5651)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey XKEVWMVUIDDRMC-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 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.7352

PSA 30.49

MR 64.3077

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.25008

PM7_Total_Energy_ev -2629.45159

PM7_Electronic_Energy_ev -17116.53902

PM7_Dipole_Debye 1.30533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 264.61

PM7_COSMO_Volue_cubic_ang 290.2

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.16925

OPENEYE_Name (2~{S})-1-(1,3-benzodioxol-5-yl)-~{N}-isopropyl-propan-2-amine

SMILES c1cc2c(cc1CC(C)NC(C)C)OCO2

Canonical_SMILES CC(N[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

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/t10-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,11,3,7,12,13,4,5,6,14,15,16/E:(1,2)/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.5932,-4.5094,0;-3.5946,-3.5108,0;-2.2319,-1.1429,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;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;-3.0932,-4.5101,0;-2.0932,-4.5087,0;-2.5925,-5.0094,0;-3.5953,-3.0108,0;-3.5939,-4.0108,0;-4.0946,-3.5115,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.0946,-3.5087,0;-1.48,-2.4409,0;-3.0293,-2.26,0;

Duplicates DB06112_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	XKEVWMVUIDDRMC-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	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.7352
PSA	30.49
MR	64.3077
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.25008
PM7_Total_Energy_ev	-2629.45159
PM7_Electronic_Energy_ev	-17116.53902
PM7_Dipole_Debye	1.30533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	264.61
PM7_COSMO_Volue_cubic_ang	290.2
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.16925
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-~{N}-isopropyl-propan-2-amine
SMILES	c1cc2c(cc1CC(C)NC(C)C)OCO2
Canonical_SMILES	CC(N[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
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/t10-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,11,3,7,12,13,4,5,6,14,15,16/E:(1,2)/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.5932,-4.5094,0;-3.5946,-3.5108,0;-2.2319,-1.1429,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;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;-3.0932,-4.5101,0;-2.0932,-4.5087,0;-2.5925,-5.0094,0;-3.5953,-3.0108,0;-3.5939,-4.0108,0;-4.0946,-3.5115,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.0946,-3.5087,0;-1.48,-2.4409,0;-3.0293,-2.26,0;
Duplicates	DB06112_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06112_s0_p0.sdf