CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13549 (11305)

Formula C₈H₁₁NO

MW 137.18

InChIKey JVVRCYWZTJLJSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.4582

PSA 23.47

MR 42.672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.3251

PM7_Total_Energy_ev -1612.07999

PM7_Electronic_Energy_ev -8155.28234

PM7_Dipole_Debye 3.45698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.596

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 178.29

PM7_COSMO_Volue_cubic_ang 177.23

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 7.596

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -3.668

PM7_Electronigativity_ev 3.668

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 1.7126048879837068

OPENEYE_Name 4-(dimethylamino)phenol

SMILES c1cc(ccc1N(C)C)O

Canonical_SMILES CN(c1ccc(cc1)O)C

InChI 1/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3

InChI_3D 1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.433,3.2604,0;

Duplicates DB13549

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13549.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13549.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13549.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	JVVRCYWZTJLJSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.4582
PSA	23.47
MR	42.672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.3251
PM7_Total_Energy_ev	-1612.07999
PM7_Electronic_Energy_ev	-8155.28234
PM7_Dipole_Debye	3.45698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.596
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	178.29
PM7_COSMO_Volue_cubic_ang	177.23
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	7.596
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-3.668
PM7_Electronigativity_ev	3.668
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	1.7126048879837068
OPENEYE_Name	4-(dimethylamino)phenol
SMILES	c1cc(ccc1N(C)C)O
Canonical_SMILES	CN(c1ccc(cc1)O)C
InChI	1/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3
InChI_3D	1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;-.433,3.2604,0;
Duplicates	DB13549
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13549.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13549.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13549.sdf