CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06884 (6210)

Formula C₁₇H₂₀N₂O₂

MW 284.36

InChIKey MFDXHRPPSJRQFX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.732

PSA 61.36

MR 83.3299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.0791

PM7_Total_Energy_ev -3320.26777

PM7_Electronic_Energy_ev -22636.5991

PM7_Dipole_Debye 3.42044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 334.03

PM7_COSMO_Volue_cubic_ang 363.45

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.557546230229516

OPENEYE_Name 4-hydroxy-~{N}'-[(4-isopropylphenyl)methyl]benzohydrazide

SMILES c1cc(ccc1C(=O)NNCc2ccc(cc2)C(C)C)O

Canonical_SMILES Oc1ccc(cc1)C(=O)NNCc1ccc(cc1)C(C)C

InChI 1/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)

AuxInfo 1/1/N:14,15,3,4,5,6,1,2,7,8,16,17,10,11,9,12,13,19,18,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;s10;s11s14s15;s13;s16s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;3.4627,-2.9975,0;2.5952,-4.5,0;4.3332,-3.5001,0;3.4657,-5.0026,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,-3.5,0;4.3391,-4.5052,0;0,2.0104,0;0,-1,0;5.7052,-4.1392,0;4.7052,-5.8712,0;1.7321,-3,0;5.2052,-5.0052,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.4619,-2.4975,0;2.1618,-4.7494,0;4.7655,-3.2488,0;3.4642,-5.5026,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2721,-3.8892,0;6.1382,-4.3892,0;5.9552,-3.7062,0;5.1382,-6.1212,0;4.2721,-5.6212,0;4.4552,-6.3042,0;1.4821,-3.433,0;1.9821,-2.567,0;5.6382,-5.2552,0;1.299,-1.25,0;.433,-2.75,0;-.433,3.2604,0;

Duplicates DB06884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06884.sdf

Formula	C₁₇H₂₀N₂O₂
MW	284.36
InChIKey	MFDXHRPPSJRQFX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.732
PSA	61.36
MR	83.3299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.0791
PM7_Total_Energy_ev	-3320.26777
PM7_Electronic_Energy_ev	-22636.5991
PM7_Dipole_Debye	3.42044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	334.03
PM7_COSMO_Volue_cubic_ang	363.45
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.557546230229516
OPENEYE_Name	4-hydroxy-~{N}'-[(4-isopropylphenyl)methyl]benzohydrazide
SMILES	c1cc(ccc1C(=O)NNCc2ccc(cc2)C(C)C)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)NNCc1ccc(cc1)C(C)C
InChI	1/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
AuxInfo	1/1/N:14,15,3,4,5,6,1,2,7,8,16,17,10,11,9,12,13,19,18,21,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;s10;s11s14s15;s13;s16s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;3.4627,-2.9975,0;2.5952,-4.5,0;4.3332,-3.5001,0;3.4657,-5.0026,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,-3.5,0;4.3391,-4.5052,0;0,2.0104,0;0,-1,0;5.7052,-4.1392,0;4.7052,-5.8712,0;1.7321,-3,0;5.2052,-5.0052,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.4619,-2.4975,0;2.1618,-4.7494,0;4.7655,-3.2488,0;3.4642,-5.5026,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2721,-3.8892,0;6.1382,-4.3892,0;5.9552,-3.7062,0;5.1382,-6.1212,0;4.2721,-5.6212,0;4.4552,-6.3042,0;1.4821,-3.433,0;1.9821,-2.567,0;5.6382,-5.2552,0;1.299,-1.25,0;.433,-2.75,0;-.433,3.2604,0;
Duplicates	DB06884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06884.sdf