CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09251_s0 (8909)

Formula C₉H₁₄N₂O

MW 166.22

InChIKey QNEXFJFTGQBXBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.0084

PSA 47.28

MR 48.0571

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.50678

PM7_Total_Energy_ev -1960.89567

PM7_Electronic_Energy_ev -10901.38628

PM7_Dipole_Debye 1.72655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 217.2

PM7_COSMO_Volue_cubic_ang 218.88

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 2.1825900304083405

OPENEYE_Name [(1~{S})-1-methyl-2-phenoxy-ethyl]hydrazine

SMILES c1ccc(cc1)OCC(C)NN

Canonical_SMILES NN[C@H](COc1ccccc1)C

InChI 1/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3

InChI_3D 1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,9,6,10,11,12/E:(3,4)(5,6)/rA:26cCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;;s9s10;s6s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,3.1444,0;-2.2321,3.1444,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.0311,4.7604,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-3.4821,3.5774,0;-3.4821,2.7114,0;-1.9821,2.7114,0;

Duplicates DB09251_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09251_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09251_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09251_s0.sdf

Formula	C₉H₁₄N₂O
MW	166.22
InChIKey	QNEXFJFTGQBXBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.0084
PSA	47.28
MR	48.0571
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.50678
PM7_Total_Energy_ev	-1960.89567
PM7_Electronic_Energy_ev	-10901.38628
PM7_Dipole_Debye	1.72655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	217.2
PM7_COSMO_Volue_cubic_ang	218.88
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	2.1825900304083405
OPENEYE_Name	[(1~{S})-1-methyl-2-phenoxy-ethyl]hydrazine
SMILES	c1ccc(cc1)OCC(C)NN
Canonical_SMILES	NN[C@H](COc1ccccc1)C
InChI	1/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3
InChI_3D	1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,9,6,10,11,12/E:(3,4)(5,6)/rA:26cCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;;s9s10;s6s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,3.1444,0;-2.2321,3.1444,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.0311,4.7604,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-3.4821,3.5774,0;-3.4821,2.7114,0;-1.9821,2.7114,0;
Duplicates	DB09251_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09251_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09251_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09251_s0.sdf