CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09252 (8910)

Formula C₁₂H₁₈N₂O

MW 206.29

InChIKey FWWDFDMCZLOXQI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.6353

PSA 41.13

MR 60.9864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.4204

PM7_Total_Energy_ev -2384.47914

PM7_Electronic_Energy_ev -15099.86948

PM7_Dipole_Debye 3.14385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 258.91

PM7_COSMO_Volue_cubic_ang 280.27

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 9.211

PM7_Global_Hardness_ev 4.6055

PM7_Global_Softness_ev 0.21713169037020955

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.151375

PM7_Electrophilicity_ev 2.1989469384431657

OPENEYE_Name ~{N}'-benzyl-2,2-dimethyl-propanehydrazide

SMILES c1ccc(cc1)CNNC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)NNCc1ccccc1

InChI 1/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,11,6,7,12,14,13,15/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7s8s9s10;s7;s11s13;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-1.2321,6.8764,0;-2.2321,5.1444,0;-2.5981,6.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,4.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.799,6.6264,0;-1.6651,7.1264,0;-.9821,7.3094,0;-1.799,4.8944,0;-2.4821,4.7114,0;-2.6651,5.3944,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.0311,6.7604,0;.5,3.0104,0;-.5,3.0104,0;-1.299,4.2604,0;.433,4.2604,0;

Duplicates DB09252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09252.sdf

Formula	C₁₂H₁₈N₂O
MW	206.29
InChIKey	FWWDFDMCZLOXQI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.6353
PSA	41.13
MR	60.9864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.4204
PM7_Total_Energy_ev	-2384.47914
PM7_Electronic_Energy_ev	-15099.86948
PM7_Dipole_Debye	3.14385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	258.91
PM7_COSMO_Volue_cubic_ang	280.27
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	9.211
PM7_Global_Hardness_ev	4.6055
PM7_Global_Softness_ev	0.21713169037020955
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.151375
PM7_Electrophilicity_ev	2.1989469384431657
OPENEYE_Name	~{N}'-benzyl-2,2-dimethyl-propanehydrazide
SMILES	c1ccc(cc1)CNNC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)NNCc1ccccc1
InChI	1/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,11,6,7,12,14,13,15/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7s8s9s10;s7;s11s13;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-1.2321,6.8764,0;-2.2321,5.1444,0;-2.5981,6.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,4.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.799,6.6264,0;-1.6651,7.1264,0;-.9821,7.3094,0;-1.799,4.8944,0;-2.4821,4.7114,0;-2.6651,5.3944,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.0311,6.7604,0;.5,3.0104,0;-.5,3.0104,0;-1.299,4.2604,0;.433,4.2604,0;
Duplicates	DB09252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09252.sdf