CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189208_s0_p0 (103457)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey NLINVDHEDVEOMJ-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 2.5

logP 2.4767

PSA 30.49

MR 54.6937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.77351

PM7_Total_Energy_ev -2329.2973

PM7_Electronic_Energy_ev -14168.07522

PM7_Dipole_Debye 1.80415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 226.5

PM7_COSMO_Volue_cubic_ang 244.03

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.0732161917684304

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

SMILES c1cc2c(cc1C(CC)NC)OCO2

Canonical_SMILES CC[C@@H](c1ccc2c(c1)OCO2)NC

InChI 1/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,3,7,4,11,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s4s10;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;-1.8678,.2236,0;-1.7292,-3.0082,0;-1.3665,-.6417,0;-.8653,-1.507,0;-1.7306,-2.0082,0;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;-1.4351,.4742,0;-2.3004,-.027,0;-2.1184,.6563,0;-2.2292,-3.0089,0;-1.2292,-3.0075,0;-1.7285,-3.5082,0;-1.7992,-.8923,0;-.9339,-.3911,0;-.6147,-1.9397,0;-2.164,-1.7588,0;

Duplicates ChEBI189208_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	NLINVDHEDVEOMJ-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	2.5
logP	2.4767
PSA	30.49
MR	54.6937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.77351
PM7_Total_Energy_ev	-2329.2973
PM7_Electronic_Energy_ev	-14168.07522
PM7_Dipole_Debye	1.80415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	226.5
PM7_COSMO_Volue_cubic_ang	244.03
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.0732161917684304
OPENEYE_Name	(1~{S})-1-(1,3-benzodioxol-5-yl)-~{N}-methyl-propan-1-amine
SMILES	c1cc2c(cc1C(CC)NC)OCO2
Canonical_SMILES	CC[C@@H](c1ccc2c(c1)OCO2)NC
InChI	1/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,3,7,4,11,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s4s10;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;-1.8678,.2236,0;-1.7292,-3.0082,0;-1.3665,-.6417,0;-.8653,-1.507,0;-1.7306,-2.0082,0;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;-1.4351,.4742,0;-2.3004,-.027,0;-2.1184,.6563,0;-2.2292,-3.0089,0;-1.2292,-3.0075,0;-1.7285,-3.5082,0;-1.7992,-.8923,0;-.9339,-.3911,0;-.6147,-1.9397,0;-2.164,-1.7588,0;
Duplicates	ChEBI189208_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189208_s0_p0.sdf