CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190948_s0_p0 (104816)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey VHMRXGAIDDCGDU-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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.3954

PSA 44.48

MR 54.5994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.17539

PM7_Total_Energy_ev -2329.64139

PM7_Electronic_Energy_ev -13895.56416

PM7_Dipole_Debye 1.81491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 230.63

PM7_COSMO_Volue_cubic_ang 245.34

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.435

PM7_Electronigativity_ev 4.435

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.251513850732601

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

SMILES c1cc2c(cc1CC(CC)N)OCO2

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

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

InChI_3D 1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:8,10,1,2,9,3,7,4,11,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8;s9s10;s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;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;-3.4613,-3.0107,0;-.8653,-1.507,0;-2.596,-2.5094,0;-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;-3.2107,-3.4433,0;-3.7119,-2.578,0;-3.894,-3.2613,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-1.9813,-1.5756,0;-.7294,-2.8728,0;-1.4788,-3.3069,0;

Duplicates ChEBI190948_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	VHMRXGAIDDCGDU-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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.3954
PSA	44.48
MR	54.5994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.17539
PM7_Total_Energy_ev	-2329.64139
PM7_Electronic_Energy_ev	-13895.56416
PM7_Dipole_Debye	1.81491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	230.63
PM7_COSMO_Volue_cubic_ang	245.34
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.435
PM7_Electronigativity_ev	4.435
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.251513850732601
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)butan-2-amine
SMILES	c1cc2c(cc1CC(CC)N)OCO2
Canonical_SMILES	CC[C@@H](Cc1ccc2c(c1)OCO2)N
InChI	1/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3
InChI_3D	1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:8,10,1,2,9,3,7,4,11,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8;s9s10;s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;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;-3.4613,-3.0107,0;-.8653,-1.507,0;-2.596,-2.5094,0;-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;-3.2107,-3.4433,0;-3.7119,-2.578,0;-3.894,-3.2613,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-1.9813,-1.5756,0;-.7294,-2.8728,0;-1.4788,-3.3069,0;
Duplicates	ChEBI190948_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p0.sdf