CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01566_s0_p7 (1788)

Formula C₁₂H₁₈NO₂

MW 208.28

InChIKey PVXVWWANJIWJOO-RLXFMVOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

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 2.49

logP 0.9296

PSA 35.07

MR 60.7584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.62995

PM7_Total_Energy_ev -2486.6385

PM7_Electronic_Energy_ev -15667.31005

PM7_Dipole_Debye 15.13034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.407

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 251.42

PM7_COSMO_Volue_cubic_ang 269.86

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 11.407

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -7.5705

PM7_Electronigativity_ev 7.5705

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 7.469369249315783

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

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

Canonical_SMILES CC[NH2+][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/p+1/fC12H18NO2/h13H/q+1

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/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,9,11,1,2,10,3,7,12,4,5,6,13,14,15/F:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;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;-.227,-4.6042,0;-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;.2057,-4.3536,0;-.6597,-4.8548,0;.0236,-5.0369,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-3.0286,-2.76,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.1609,-3.9895,0;-.2956,-3.4883,0;-1.9813,-1.5756,0;-1.6621,-3.1242,0;-.7968,-2.6229,0;

Duplicates DB01566_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p7.sdf

Formula	C₁₂H₁₈NO₂
MW	208.28
InChIKey	PVXVWWANJIWJOO-RLXFMVOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
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	2.49
logP	0.9296
PSA	35.07
MR	60.7584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.62995
PM7_Total_Energy_ev	-2486.6385
PM7_Electronic_Energy_ev	-15667.31005
PM7_Dipole_Debye	15.13034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.407
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	251.42
PM7_COSMO_Volue_cubic_ang	269.86
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	11.407
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-7.5705
PM7_Electronigativity_ev	7.5705
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	7.469369249315783
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-ethyl-ammonium
SMILES	c1cc2c(cc1CC(C)[NH2+]CC)OCO2
Canonical_SMILES	CC[NH2+][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/p+1/fC12H18NO2/h13H/q+1
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/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,9,11,1,2,10,3,7,12,4,5,6,13,14,15/F:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;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;-.227,-4.6042,0;-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;.2057,-4.3536,0;-.6597,-4.8548,0;.0236,-5.0369,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-3.0286,-2.76,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.1609,-3.9895,0;-.2956,-3.4883,0;-1.9813,-1.5756,0;-1.6621,-3.1242,0;-.7968,-2.6229,0;
Duplicates	DB01566_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01566_s0_p7.sdf