CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106238_p0 (6556)

Formula C₇H₉NO

MW 123.15

InChIKey DAKOVWLRNPFXDL-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 1.13

logP 1.9518

PSA 39.16

MR 36.3134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.61009

PM7_Total_Energy_ev -1461.17294

PM7_Electronic_Energy_ev -6876.2067

PM7_Dipole_Debye 1.92961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 164.89

PM7_COSMO_Volue_cubic_ang 161.8

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.5580831977689984

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

SMILES c1cc(oc1)C(=C)CN

Canonical_SMILES NCC(=C)c1ccco1

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

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

AuxInfo 1/0/N:5,1,2,3,7,6,4,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;3.1877,2.4681,0;3.397,3.446,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1964,.9739,0;3.616,.3311,0;2.6988,2.5727,0;3.6766,2.3635,0;3.0259,3.781,0;3.8727,3.5998,0;

Duplicates CHEMBL106238_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p0.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	DAKOVWLRNPFXDL-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	1.13
logP	1.9518
PSA	39.16
MR	36.3134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.61009
PM7_Total_Energy_ev	-1461.17294
PM7_Electronic_Energy_ev	-6876.2067
PM7_Dipole_Debye	1.92961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	164.89
PM7_COSMO_Volue_cubic_ang	161.8
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.5580831977689984
OPENEYE_Name	2-(2-furyl)prop-2-en-1-amine
SMILES	c1cc(oc1)C(=C)CN
Canonical_SMILES	NCC(=C)c1ccco1
InChI	1/C7H9NO/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2
InChI_3D	1S/C7H9NO/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2
AuxInfo	1/0/N:5,1,2,3,7,6,4,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;3.1877,2.4681,0;3.397,3.446,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1964,.9739,0;3.616,.3311,0;2.6988,2.5727,0;3.6766,2.3635,0;3.0259,3.781,0;3.8727,3.5998,0;
Duplicates	CHEMBL106238_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p0.sdf