CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1391_s0_p0 (326)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey SHXWCVYOXRDMCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

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 2.09

logP 1.9566

PSA 30.49

MR 54.6937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.28591

PM7_Total_Energy_ev -2329.38464

PM7_Electronic_Energy_ev -13879.2492

PM7_Dipole_Debye 1.62653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 229.51

PM7_COSMO_Volue_cubic_ang 244.95

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.177519287833828

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

SMILES c1cc2c(cc1CC(C)NC)OCO2

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

InChI 1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:8,9,1,2,10,3,7,11,4,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s8s10;s9s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/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;-2.2319,-1.1429,0;-2.5946,-3.5094,0;-.8653,-1.507,0;-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;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-3.0946,-3.5101,0;-2.0946,-3.5087,0;-2.5939,-4.0094,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-3.0293,-2.26,0;

Duplicates ChEBI1391_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	SHXWCVYOXRDMCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
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	2.09
logP	1.9566
PSA	30.49
MR	54.6937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.28591
PM7_Total_Energy_ev	-2329.38464
PM7_Electronic_Energy_ev	-13879.2492
PM7_Dipole_Debye	1.62653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	229.51
PM7_COSMO_Volue_cubic_ang	244.95
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.177519287833828
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-~{N}-methyl-propan-2-amine
SMILES	c1cc2c(cc1CC(C)NC)OCO2
Canonical_SMILES	CN[C@H](Cc1ccc2c(c1)OCO2)C
InChI	1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:8,9,1,2,10,3,7,11,4,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s8s10;s9s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/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;-2.2319,-1.1429,0;-2.5946,-3.5094,0;-.8653,-1.507,0;-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;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-3.0946,-3.5101,0;-2.0946,-3.5087,0;-2.5939,-4.0094,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-3.0293,-2.26,0;
Duplicates	ChEBI1391_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p0.sdf