CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38452 (12332)

Formula C₂₂H₂₈N₂O₂

MW 352.48

InChIKey QYPNKSZPJQQLRK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.8424

PSA 49.41

MR 106.214

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.91207

PM7_Total_Energy_ev -4043.37652

PM7_Electronic_Energy_ev -35400.90937

PM7_Dipole_Debye 6.74473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 384.22

PM7_COSMO_Volue_cubic_ang 468.6

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.7120399244900257

OPENEYE_Name ~{N}-~{tert}-butyl-~{N}'-(4-ethylbenzoyl)-3,5-dimethyl-benzohydrazide

SMILES c1cc(ccc1C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C)CC

Canonical_SMILES CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C

InChI 1/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

AuxInfo 1/1/N:17,15,16,18,19,20,21,3,4,1,2,7,5,6,11,12,10,8,9,13,14,22,23,24,25,26/E:(2,3)(4,5,6)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9;s11;s12;;;;;s10s17;s18s19s20;s13;s14s22s23;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1144,-2.6238,0;3.2491,-1.1198,0;4.9841,-1.1223,0;;3.2476,-2.125,0;0,2.0104,0;4.9826,-2.1275,0;4.1173,-.6134,0;0,-1,0;1.7321,-3,0;5.8472,-2.63,0;4.1187,.3866,0;-1,3.0104,0;-.866,-3.5,0;-.5,-2.134,0;.5,-3.866,0;0,3.0104,0;0,-3,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1136,-3.1238,0;2.8157,-.8704,0;5.4182,-.8742,0;6.0984,-2.1977,0;5.5959,-3.0623,0;6.2794,-2.8813,0;3.6187,.3874,0;4.6187,.3859,0;4.1195,.8866,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-.067,-1.884,0;-.933,-2.384,0;-.75,-1.701,0;.933,-3.616,0;.067,-4.116,0;.75,-4.299,0;0,3.5104,0;.5,3.0104,0;1.299,-1.25,0;

Duplicates ChEBI38452

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38452.sdf

Formula	C₂₂H₂₈N₂O₂
MW	352.48
InChIKey	QYPNKSZPJQQLRK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.8424
PSA	49.41
MR	106.214
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.91207
PM7_Total_Energy_ev	-4043.37652
PM7_Electronic_Energy_ev	-35400.90937
PM7_Dipole_Debye	6.74473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	384.22
PM7_COSMO_Volue_cubic_ang	468.6
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.7120399244900257
OPENEYE_Name	~{N}-~{tert}-butyl-~{N}'-(4-ethylbenzoyl)-3,5-dimethyl-benzohydrazide
SMILES	c1cc(ccc1C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C)CC
Canonical_SMILES	CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
InChI	1/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
AuxInfo	1/1/N:17,15,16,18,19,20,21,3,4,1,2,7,5,6,11,12,10,8,9,13,14,22,23,24,25,26/E:(2,3)(4,5,6)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9;s11;s12;;;;;s10s17;s18s19s20;s13;s14s22s23;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1144,-2.6238,0;3.2491,-1.1198,0;4.9841,-1.1223,0;;3.2476,-2.125,0;0,2.0104,0;4.9826,-2.1275,0;4.1173,-.6134,0;0,-1,0;1.7321,-3,0;5.8472,-2.63,0;4.1187,.3866,0;-1,3.0104,0;-.866,-3.5,0;-.5,-2.134,0;.5,-3.866,0;0,3.0104,0;0,-3,0;.866,-1.5,0;.866,-2.5,0;-.866,-1.5,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1136,-3.1238,0;2.8157,-.8704,0;5.4182,-.8742,0;6.0984,-2.1977,0;5.5959,-3.0623,0;6.2794,-2.8813,0;3.6187,.3874,0;4.6187,.3859,0;4.1195,.8866,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-.067,-1.884,0;-.933,-2.384,0;-.75,-1.701,0;.933,-3.616,0;.067,-4.116,0;.75,-4.299,0;0,3.5104,0;.5,3.0104,0;1.299,-1.25,0;
Duplicates	ChEBI38452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38452.sdf