CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108927_p0 (9553)

Formula C₇H₉NO

MW 123.15

InChIKey OBBIFUJGKFYOGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

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 0.85

logP 1.9518

PSA 39.16

MR 36.3134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.07137

PM7_Total_Energy_ev -1461.28145

PM7_Electronic_Energy_ev -6883.10221

PM7_Dipole_Debye 2.03548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 163.32

PM7_COSMO_Volue_cubic_ang 161.47

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 2.39907225986231

OPENEYE_Name 2-(3-furyl)prop-2-en-1-amine

SMILES c1cocc1C(=C)CN

Canonical_SMILES NCC(=C)c1cocc1

InChI 1/C7H9NO/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2

InChI_3D 1S/C7H9NO/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2

AuxInfo 1/0/N:5,1,2,7,3,6,4,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;;s1d3;;s4d5;s6;s7;s2s3;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.1805,-1.7228,0;1.5883,-.8097,0;2.583,-.7064,0;3.5776,-.6031,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4739,-2.1276,0;.6831,-1.7744,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.7815,-.1465,0;3.871,-1.0079,0;

Duplicates CHEMBL108927_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108927_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108927_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108927_p0.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	OBBIFUJGKFYOGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
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	0.85
logP	1.9518
PSA	39.16
MR	36.3134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.07137
PM7_Total_Energy_ev	-1461.28145
PM7_Electronic_Energy_ev	-6883.10221
PM7_Dipole_Debye	2.03548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	163.32
PM7_COSMO_Volue_cubic_ang	161.47
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	2.39907225986231
OPENEYE_Name	2-(3-furyl)prop-2-en-1-amine
SMILES	c1cocc1C(=C)CN
Canonical_SMILES	NCC(=C)c1cocc1
InChI	1/C7H9NO/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2
InChI_3D	1S/C7H9NO/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2
AuxInfo	1/0/N:5,1,2,7,3,6,4,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;;s1d3;;s4d5;s6;s7;s2s3;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.1805,-1.7228,0;1.5883,-.8097,0;2.583,-.7064,0;3.5776,-.6031,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4739,-2.1276,0;.6831,-1.7744,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.7815,-.1465,0;3.871,-1.0079,0;
Duplicates	CHEMBL108927_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108927_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108927_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108927_p0.sdf