CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09246_s0 (8904)

Formula C₁₅H₁₆N₂O

MW 240.3

InChIKey BEWNZPMDJIGBED-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 3.32

logP 3.464

PSA 41.13

MR 71.5339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.56228

PM7_Total_Energy_ev -2725.09546

PM7_Electronic_Energy_ev -18248.91271

PM7_Dipole_Debye 3.16702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 280.45

PM7_COSMO_Volue_cubic_ang 310.3

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.648395364431487

OPENEYE_Name ~{N}'-[(1~{R})-1-phenylethyl]benzohydrazide

SMILES c1ccc(cc1)C(=O)NNC(c2ccccc2)C

Canonical_SMILES C[C@H](c1ccccc1)NNC(=O)c1ccccc1

InChI 1/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:14,2,1,5,6,3,4,9,10,7,8,15,12,11,13,17,16,18/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s12s14;s13;s15s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;/rC:;-4.9887,6.8906,0;-.8675,.4975,0;.8675,.4975,0;-4.1241,7.3931,0;-4.9916,5.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2535,6.8905,0;-4.121,5.388,0;0,2.0104,0;-3.2476,5.8854,0;0,3.0104,0;-1.2321,5.8764,0;-1.7321,5.0104,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;0,-.5,0;-5.4217,7.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1248,7.8931,0;-5.4249,5.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8213,7.1418,0;-4.1225,4.888,0;-1.6651,6.1264,0;-.799,5.6264,0;-.9821,6.3094,0;-1.9821,4.5774,0;-1.299,3.2604,0;-.433,4.7604,0;

Duplicates DB09246_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09246_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09246_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09246_s0.sdf

Formula	C₁₅H₁₆N₂O
MW	240.3
InChIKey	BEWNZPMDJIGBED-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	3.32
logP	3.464
PSA	41.13
MR	71.5339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.56228
PM7_Total_Energy_ev	-2725.09546
PM7_Electronic_Energy_ev	-18248.91271
PM7_Dipole_Debye	3.16702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	280.45
PM7_COSMO_Volue_cubic_ang	310.3
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.648395364431487
OPENEYE_Name	~{N}'-[(1~{R})-1-phenylethyl]benzohydrazide
SMILES	c1ccc(cc1)C(=O)NNC(c2ccccc2)C
Canonical_SMILES	C[C@H](c1ccccc1)NNC(=O)c1ccccc1
InChI	1/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-17-15(18)14-10-6-3-7-11-14/h2-12,16H,1H3,(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:14,2,1,5,6,3,4,9,10,7,8,15,12,11,13,17,16,18/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s12s14;s13;s15s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;/rC:;-4.9887,6.8906,0;-.8675,.4975,0;.8675,.4975,0;-4.1241,7.3931,0;-4.9916,5.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2535,6.8905,0;-4.121,5.388,0;0,2.0104,0;-3.2476,5.8854,0;0,3.0104,0;-1.2321,5.8764,0;-1.7321,5.0104,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;0,-.5,0;-5.4217,7.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1248,7.8931,0;-5.4249,5.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8213,7.1418,0;-4.1225,4.888,0;-1.6651,6.1264,0;-.799,5.6264,0;-.9821,6.3094,0;-1.9821,4.5774,0;-1.299,3.2604,0;-.433,4.7604,0;
Duplicates	DB09246_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09246_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09246_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09246_s0.sdf