CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38457 (12335)

Formula C₁₈H₂₀N₂O₂

MW 296.37

InChIKey NISLLQUWIJASOV-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.85

logP 3.6632

PSA 49.41

MR 86.5087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.27531

PM7_Total_Energy_ev -3442.98254

PM7_Electronic_Energy_ev -26881.0387

PM7_Dipole_Debye 5.9964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 313.57

PM7_COSMO_Volue_cubic_ang 381.18

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.8749546687768484

OPENEYE_Name ~{N}'-benzoyl-~{N}'-~{tert}-butyl-benzohydrazide

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

Canonical_SMILES O=C(c1ccccc1)NN(C(C)(C)C)C(=O)c1ccccc1

InChI 1/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,21,22/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;;;s15s16s17;s13;s14s18s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;4.9887,3.1302,0;-.8675,.4975,0;.8675,.4975,0;4.1241,2.6277,0;4.9916,4.1302,0;-.8675,1.5027,0;.8675,1.5027,0;3.2535,3.1303,0;4.121,4.6328,0;0,2.0104,0;3.2476,4.1354,0;0,3.0104,0;1.732,5.0104,0;-.866,5.5104,0;-.5,4.1444,0;.5,5.8764,0;0,5.0104,0;.866,3.5104,0;.866,4.5104,0;-.866,3.5104,0;1.732,6.0104,0;0,-.5,0;5.4217,2.8802,0;-1.3001,.2469,0;1.3001,.2469,0;4.1248,2.1277,0;5.4249,4.3796,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8213,2.879,0;4.1225,5.1328,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;-.067,3.8944,0;-.933,4.3944,0;-.75,3.7114,0;.067,6.1264,0;.933,5.6264,0;.75,6.3094,0;1.299,3.2604,0;

Duplicates ChEBI38457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38457.sdf

Formula	C₁₈H₂₀N₂O₂
MW	296.37
InChIKey	NISLLQUWIJASOV-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.85
logP	3.6632
PSA	49.41
MR	86.5087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.27531
PM7_Total_Energy_ev	-3442.98254
PM7_Electronic_Energy_ev	-26881.0387
PM7_Dipole_Debye	5.9964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	313.57
PM7_COSMO_Volue_cubic_ang	381.18
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.8749546687768484
OPENEYE_Name	~{N}'-benzoyl-~{N}'-~{tert}-butyl-benzohydrazide
SMILES	c1ccc(cc1)C(=O)NN(C(=O)c2ccccc2)C(C)(C)C
Canonical_SMILES	O=C(c1ccccc1)NN(C(C)(C)C)C(=O)c1ccccc1
InChI	1/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,21,22/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;;;s15s16s17;s13;s14s18s19;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;4.9887,3.1302,0;-.8675,.4975,0;.8675,.4975,0;4.1241,2.6277,0;4.9916,4.1302,0;-.8675,1.5027,0;.8675,1.5027,0;3.2535,3.1303,0;4.121,4.6328,0;0,2.0104,0;3.2476,4.1354,0;0,3.0104,0;1.732,5.0104,0;-.866,5.5104,0;-.5,4.1444,0;.5,5.8764,0;0,5.0104,0;.866,3.5104,0;.866,4.5104,0;-.866,3.5104,0;1.732,6.0104,0;0,-.5,0;5.4217,2.8802,0;-1.3001,.2469,0;1.3001,.2469,0;4.1248,2.1277,0;5.4249,4.3796,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8213,2.879,0;4.1225,5.1328,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;-.067,3.8944,0;-.933,4.3944,0;-.75,3.7114,0;.067,6.1264,0;.933,5.6264,0;.75,6.3094,0;1.299,3.2604,0;
Duplicates	ChEBI38457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38457.sdf