CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07597_p0 (7067)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey IIMSEFZOOYSTDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.6938

PSA 46.25

MR 47.7432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.15524

PM7_Total_Energy_ev -1885.38383

PM7_Electronic_Energy_ev -10975.97008

PM7_Dipole_Debye 3.50526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 194.18

PM7_COSMO_Volue_cubic_ang 205.98

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.33

PM7_Global_Hardness_ev 4.665

PM7_Global_Softness_ev 0.21436227224008575

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.16625

PM7_Electrophilicity_ev 2.502489174705252

OPENEYE_Name (1~{R},2~{S})-2-aminotetralin-1-ol

SMILES c1ccc2c(c1)CCC(C2O)N

Canonical_SMILES N[C@H]1CCc2c([C@H]1O)cccc2

InChI 1/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2

InChI_3D 1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9,11,12/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s8s9;s10;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.0722,2.6523,0;1.9555,2.276,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;3.7508,3.0354,0;4.5646,2.7391,0;2.1247,2.7465,0;

Duplicates DB07597_p0;DB08654_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p0.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	IIMSEFZOOYSTDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.6938
PSA	46.25
MR	47.7432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.15524
PM7_Total_Energy_ev	-1885.38383
PM7_Electronic_Energy_ev	-10975.97008
PM7_Dipole_Debye	3.50526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	194.18
PM7_COSMO_Volue_cubic_ang	205.98
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.33
PM7_Global_Hardness_ev	4.665
PM7_Global_Softness_ev	0.21436227224008575
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.16625
PM7_Electrophilicity_ev	2.502489174705252
OPENEYE_Name	(1~{R},2~{S})-2-aminotetralin-1-ol
SMILES	c1ccc2c(c1)CCC(C2O)N
Canonical_SMILES	N[C@H]1CCc2c([C@H]1O)cccc2
InChI	1/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2
InChI_3D	1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9,11,12/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s8s9;s10;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.0722,2.6523,0;1.9555,2.276,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;3.7508,3.0354,0;4.5646,2.7391,0;2.1247,2.7465,0;
Duplicates	DB07597_p0;DB08654_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p0.sdf