CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15664 (12577)

Formula C₁₁H₁₁NO

MW 173.21

InChIKey YJRCNAAPGQBVFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

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 1.65

logP 3.0172

PSA 46.25

MR 55.3414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.33551

PM7_Total_Energy_ev -1980.96496

PM7_Electronic_Energy_ev -11336.91268

PM7_Dipole_Debye 2.58834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.553

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 202.5

PM7_COSMO_Volue_cubic_ang 210.46

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 7.553

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -3.983

PM7_Electronigativity_ev 3.983

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.2218892156862746

OPENEYE_Name 4-amino-3-methyl-naphthalen-1-ol

SMILES c1ccc2c(c1)c(c(cc2O)C)N

Canonical_SMILES Cc1cc(O)c2c(c1N)cccc2

InChI 1/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3

InChI_3D 1S/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3

AuxInfo 1/0/N:11,2,1,4,3,5,8,7,6,10,9,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6d8;d5s7;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6038,-.4989,0;4.3394,1.5081,0;2.5985,2.5124,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.0309,2.7636,0;2.1648,2.7612,0;3.0367,-1.749,0;

Duplicates DB15664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15664.sdf

Formula	C₁₁H₁₁NO
MW	173.21
InChIKey	YJRCNAAPGQBVFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
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	1.65
logP	3.0172
PSA	46.25
MR	55.3414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.33551
PM7_Total_Energy_ev	-1980.96496
PM7_Electronic_Energy_ev	-11336.91268
PM7_Dipole_Debye	2.58834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.553
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	202.5
PM7_COSMO_Volue_cubic_ang	210.46
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	7.553
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-3.983
PM7_Electronigativity_ev	3.983
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.2218892156862746
OPENEYE_Name	4-amino-3-methyl-naphthalen-1-ol
SMILES	c1ccc2c(c1)c(c(cc2O)C)N
Canonical_SMILES	Cc1cc(O)c2c(c1N)cccc2
InChI	1/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3
InChI_3D	1S/C11H11NO/c1-7-6-10(13)8-4-2-3-5-9(8)11(7)12/h2-6,13H,12H2,1H3
AuxInfo	1/0/N:11,2,1,4,3,5,8,7,6,10,9,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6d8;d5s7;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6038,-.4989,0;4.3394,1.5081,0;2.5985,2.5124,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.0309,2.7636,0;2.1648,2.7612,0;3.0367,-1.749,0;
Duplicates	DB15664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15664.sdf