CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184724_p0_t0 (99422)

Formula C₈H₉NO

MW 135.17

InChIKey UBLXQNDOZQESPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.0219

PSA 46.25

MR 41.2634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.27504

PM7_Total_Energy_ev -1585.12833

PM7_Electronic_Energy_ev -7496.46609

PM7_Dipole_Debye 3.82232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.072

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 176.55

PM7_COSMO_Volue_cubic_ang 170.03

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 8.072

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 1.8366290245074484

OPENEYE_Name 4-[(~{E})-2-aminovinyl]phenol

SMILES c1cc(ccc1C=CN)O

Canonical_SMILES N/C=C/c1ccc(cc1)O

InChI 1/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2

InChI_3D 1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/b6-5+

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.299,-2.75,0;.433,-2.75,0;-.433,3.2604,0;

Duplicates ChEBI184724_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t0.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	UBLXQNDOZQESPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.0219
PSA	46.25
MR	41.2634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.27504
PM7_Total_Energy_ev	-1585.12833
PM7_Electronic_Energy_ev	-7496.46609
PM7_Dipole_Debye	3.82232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.072
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	176.55
PM7_COSMO_Volue_cubic_ang	170.03
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	8.072
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	1.8366290245074484
OPENEYE_Name	4-[(~{E})-2-aminovinyl]phenol
SMILES	c1cc(ccc1C=CN)O
Canonical_SMILES	N/C=C/c1ccc(cc1)O
InChI	1/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2
InChI_3D	1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/b6-5+
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.299,-2.75,0;.433,-2.75,0;-.433,3.2604,0;
Duplicates	ChEBI184724_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t0.sdf