CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07597_p7 (7068)

Formula C₁₀H₁₄NO

MW 164.23

InChIKey IIMSEFZOOYSTDO-VTZJPSQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.2767

PSA 47.87

MR 49.0009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.48489

PM7_Total_Energy_ev -1892.55763

PM7_Electronic_Energy_ev -11256.70965

PM7_Dipole_Debye 10.19009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.789

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 195.45

PM7_COSMO_Volue_cubic_ang 206.67

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 12.789

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -8.2185

PM7_Electronigativity_ev 8.2185

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 7.389097719067935

OPENEYE_Name [(1~{R},2~{S})-1-hydroxytetralin-2-yl]ammonium

SMILES c1ccc2c(c1)CCC(C2O)[NH3+]

Canonical_SMILES O[C@H]1[C@@H]([NH3+])CCc2c1cccc2

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/p+1/fC10H14NO/h11H/q+1

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/p+1/t9-,10+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,9,11,12/F:m/rA:26cCCCCCCCCCCN+OHHHHHHHHHHHHHH/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;s11;/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;3.6023,2.8234,0;4.542,2.4813,0;2.1247,2.7465,0;4.2432,3.1222,0;

Duplicates DB07597_p7;DB08654_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p7.sdf

Formula	C₁₀H₁₄NO
MW	164.23
InChIKey	IIMSEFZOOYSTDO-VTZJPSQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.2767
PSA	47.87
MR	49.0009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.48489
PM7_Total_Energy_ev	-1892.55763
PM7_Electronic_Energy_ev	-11256.70965
PM7_Dipole_Debye	10.19009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.789
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	195.45
PM7_COSMO_Volue_cubic_ang	206.67
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	12.789
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-8.2185
PM7_Electronigativity_ev	8.2185
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	7.389097719067935
OPENEYE_Name	[(1~{R},2~{S})-1-hydroxytetralin-2-yl]ammonium
SMILES	c1ccc2c(c1)CCC(C2O)[NH3+]
Canonical_SMILES	O[C@H]1[C@@H]([NH3+])CCc2c1cccc2
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/p+1/fC10H14NO/h11H/q+1
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/p+1/t9-,10+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,9,11,12/F:m/rA:26cCCCCCCCCCCN+OHHHHHHHHHHHHHH/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;s11;/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;3.6023,2.8234,0;4.542,2.4813,0;2.1247,2.7465,0;4.2432,3.1222,0;
Duplicates	DB07597_p7;DB08654_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07597_p7.sdf