CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190864_s0_p0 (104746)

Formula C₁₁H₁₃NO

MW 175.23

InChIKey VKUMKUZDZWHMQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.0228

PSA 39.16

MR 53.5014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.59859

PM7_Total_Energy_ev -2007.28885

PM7_Electronic_Energy_ev -11592.04291

PM7_Dipole_Debye 1.98518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 214.94

PM7_COSMO_Volue_cubic_ang 228.11

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.6030422518996086

OPENEYE_Name (2~{S})-1-(benzofuran-5-yl)propan-2-amine

SMILES c1cc2c(cco2)cc1CC(C)N

Canonical_SMILES C[C@@H](Cc1ccc2c(c1)cco2)N

InChI 1/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3

InChI_3D 1S/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:9,1,2,3,5,10,4,11,7,6,8,12,13/rA:26cCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s9s10;s11;s5s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-2.5959,-1.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.2294,-1.8678,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.4787,-2.3012,0;-.7294,-1.8671,0;

Duplicates ChEBI190864_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p0.sdf

Formula	C₁₁H₁₃NO
MW	175.23
InChIKey	VKUMKUZDZWHMQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.0228
PSA	39.16
MR	53.5014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.59859
PM7_Total_Energy_ev	-2007.28885
PM7_Electronic_Energy_ev	-11592.04291
PM7_Dipole_Debye	1.98518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	214.94
PM7_COSMO_Volue_cubic_ang	228.11
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.6030422518996086
OPENEYE_Name	(2~{S})-1-(benzofuran-5-yl)propan-2-amine
SMILES	c1cc2c(cco2)cc1CC(C)N
Canonical_SMILES	C[C@@H](Cc1ccc2c(c1)cco2)N
InChI	1/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3
InChI_3D	1S/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:9,1,2,3,5,10,4,11,7,6,8,12,13/rA:26cCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s9s10;s11;s5s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-2.5959,-1.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.2294,-1.8678,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.4787,-2.3012,0;-.7294,-1.8671,0;
Duplicates	ChEBI190864_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p0.sdf