CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04533 (4842)

Formula C₇H₉NO

MW 123.15

InChIKey ZMXYNJXDULEQCK-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 1

Unbranched_Chain 1

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 0.6

logP 1.864

PSA 46.25

MR 37.8354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.61591

PM7_Total_Energy_ev -1462.91661

PM7_Electronic_Energy_ev -6875.7853

PM7_Dipole_Debye 0.61974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.064

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 160.92

PM7_COSMO_Volue_cubic_ang 155.14

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 8.064

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 1.8236202592414787

OPENEYE_Name 2-amino-4-methyl-phenol

SMILES c1cc(c(cc1C)N)O

Canonical_SMILES Cc1ccc(c(c1)N)O

InChI 1/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3

InChI_3D 1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB04533

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04533.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04533.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04533.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	ZMXYNJXDULEQCK-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	1
Unbranched_Chain	1
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	0.6
logP	1.864
PSA	46.25
MR	37.8354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.61591
PM7_Total_Energy_ev	-1462.91661
PM7_Electronic_Energy_ev	-6875.7853
PM7_Dipole_Debye	0.61974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.064
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	160.92
PM7_COSMO_Volue_cubic_ang	155.14
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	8.064
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	1.8236202592414787
OPENEYE_Name	2-amino-4-methyl-phenol
SMILES	c1cc(c(cc1C)N)O
Canonical_SMILES	Cc1ccc(c(c1)N)O
InChI	1/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
InChI_3D	1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB04533
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04533.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04533.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04533.sdf