CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179723_p0_t0 (95668)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey OULZGBBYEVBHQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.3987

PSA 72.27

MR 48.7778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.94795

PM7_Total_Energy_ev -1934.65446

PM7_Electronic_Energy_ev -10811.82504

PM7_Dipole_Debye 0.74939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.884

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 199.19

PM7_COSMO_Volue_cubic_ang 209.33

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 6.884

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -3.389

PM7_Electronigativity_ev 3.389

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 1.6431074391988556

OPENEYE_Name 2-[(~{Z})-1,2-diaminoprop-1-enyl]phenol

SMILES c1ccc(c(c1)C(=C(C)N)N)O

Canonical_SMILES C/C(=C(c1ccccc1O)/N)/N

InChI 1/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3

InChI_3D 1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6-

AuxInfo 1/0/N:9,1,2,3,4,8,5,6,7,11,10,12/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s7;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;3.2502,1.8707,0;3.2472,.8707,0;2.3886,3.3732,0;4.1177,2.3681,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7472,.8722,0;3.7472,.8692,0;3.2457,.3707,0;1.9563,3.6245,0;2.8223,3.6219,0;4.1191,2.8681,0;4.5499,2.1168,0;-.433,3.2604,0;

Duplicates ChEBI179723_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p0_t0.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	OULZGBBYEVBHQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.3987
PSA	72.27
MR	48.7778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.94795
PM7_Total_Energy_ev	-1934.65446
PM7_Electronic_Energy_ev	-10811.82504
PM7_Dipole_Debye	0.74939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.884
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	199.19
PM7_COSMO_Volue_cubic_ang	209.33
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	6.884
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-3.389
PM7_Electronigativity_ev	3.389
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	1.6431074391988556
OPENEYE_Name	2-[(~{Z})-1,2-diaminoprop-1-enyl]phenol
SMILES	c1ccc(c(c1)C(=C(C)N)N)O
Canonical_SMILES	C/C(=C(c1ccccc1O)/N)/N
InChI	1/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3
InChI_3D	1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6-
AuxInfo	1/0/N:9,1,2,3,4,8,5,6,7,11,10,12/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s7;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;3.2502,1.8707,0;3.2472,.8707,0;2.3886,3.3732,0;4.1177,2.3681,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7472,.8722,0;3.7472,.8692,0;3.2457,.3707,0;1.9563,3.6245,0;2.8223,3.6219,0;4.1191,2.8681,0;4.5499,2.1168,0;-.433,3.2604,0;
Duplicates	ChEBI179723_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p0_t0.sdf