CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01566_s0_p0 (1787)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey PVXVWWANJIWJOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

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 2.49

logP 2.3467

PSA 30.49

MR 59.5007

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.92366

PM7_Total_Energy_ev -2479.36708

PM7_Electronic_Energy_ev -15359.25929

PM7_Dipole_Debye 1.53821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev 0.016

PM7_COSMO_Area_square_ang 249.59

PM7_COSMO_Volue_cubic_ang 265.97

PM7_Electron_Affinity_ev -0.016

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.173779227080717

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

SMILES c1cc2c(cc1CC(C)NCC)OCO2

Canonical_SMILES CCN[C@H](Cc1ccc2c(c1)OCO2)C

InChI 1/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3

InChI_3D 1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:8,9,11,1,2,10,3,7,12,4,5,6,13,14,15/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s8;s9s10;s11s12;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/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;-3.9653,-.1453,0;-1.8678,.2236,0;-.8653,-1.507,0;-3.0986,-.6441,0;-1.3665,-.6417,0;-2.2319,-1.1429,0;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;-3.7159,.288,0;-4.2147,-.5787,0;-4.3987,.1041,0;-1.4351,.4742,0;-2.3004,-.027,0;-2.1184,.6563,0;-1.298,-1.7576,0;-.6147,-1.9397,0;-3.348,-1.0775,0;-2.8492,-.2108,0;-.9339,-.3911,0;-2.2312,-1.6429,0;

Duplicates DB01566_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	PVXVWWANJIWJOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
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	2.49
logP	2.3467
PSA	30.49
MR	59.5007
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.92366
PM7_Total_Energy_ev	-2479.36708
PM7_Electronic_Energy_ev	-15359.25929
PM7_Dipole_Debye	1.53821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	0.016
PM7_COSMO_Area_square_ang	249.59
PM7_COSMO_Volue_cubic_ang	265.97
PM7_Electron_Affinity_ev	-0.016
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.173779227080717
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-~{N}-ethyl-propan-2-amine
SMILES	c1cc2c(cc1CC(C)NCC)OCO2
Canonical_SMILES	CCN[C@H](Cc1ccc2c(c1)OCO2)C
InChI	1/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
InChI_3D	1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:8,9,11,1,2,10,3,7,12,4,5,6,13,14,15/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s8;s9s10;s11s12;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/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;-3.9653,-.1453,0;-1.8678,.2236,0;-.8653,-1.507,0;-3.0986,-.6441,0;-1.3665,-.6417,0;-2.2319,-1.1429,0;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;-3.7159,.288,0;-4.2147,-.5787,0;-4.3987,.1041,0;-1.4351,.4742,0;-2.3004,-.027,0;-2.1184,.6563,0;-1.298,-1.7576,0;-.6147,-1.9397,0;-3.348,-1.0775,0;-2.8492,-.2108,0;-.9339,-.3911,0;-2.2312,-1.6429,0;
Duplicates	DB01566_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p0.sdf