CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184724_p0_t1 (99423)

Formula C₈H₉NO

MW 135.17

InChIKey OMVOFIWLPQPOCU-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 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.684

PSA 44.08

MR 41.8287

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.22947

PM7_Total_Energy_ev -1584.82105

PM7_Electronic_Energy_ev -7563.40237

PM7_Dipole_Debye 1.408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 176.77

PM7_COSMO_Volue_cubic_ang 174.57

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.389803026979601

OPENEYE_Name 4-(2-iminoethyl)phenol

SMILES c1cc(ccc1CC=N)O

Canonical_SMILES N=CCc1ccc(cc1)O

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

InChI_3D 1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,9-10H,5H2/b9-6+

AuxInfo 1/0/N:1,2,3,4,8,7,5,6,9,10/E:(1,2)(3,4)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;w7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.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,-2.25,0;.5,-1,0;-.5,-1,0;.866,-3,0;-.433,3.2604,0;

Duplicates ChEBI184724_p0_t1;ChEBI184724_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t1.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	OMVOFIWLPQPOCU-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	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.684
PSA	44.08
MR	41.8287
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.22947
PM7_Total_Energy_ev	-1584.82105
PM7_Electronic_Energy_ev	-7563.40237
PM7_Dipole_Debye	1.408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	176.77
PM7_COSMO_Volue_cubic_ang	174.57
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.389803026979601
OPENEYE_Name	4-(2-iminoethyl)phenol
SMILES	c1cc(ccc1CC=N)O
Canonical_SMILES	N=CCc1ccc(cc1)O
InChI	1/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,9-10H,5H2
InChI_3D	1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,9-10H,5H2/b9-6+
AuxInfo	1/0/N:1,2,3,4,8,7,5,6,9,10/E:(1,2)(3,4)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;w7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.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,-2.25,0;.5,-1,0;-.5,-1,0;.866,-3,0;-.433,3.2604,0;
Duplicates	ChEBI184724_p0_t1;ChEBI184724_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p0_t1.sdf