CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183446 (98256)

Formula C₁₂H₁₈N₂O₂

MW 222.29

InChIKey ZJYYDMKIBGAUCA-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.9503

PSA 64.35

MR 63.0586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.76745

PM7_Total_Energy_ev -2679.59312

PM7_Electronic_Energy_ev -16129.66878

PM7_Dipole_Debye 3.81837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 280.06

PM7_COSMO_Volue_cubic_ang 284.32

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.6476540493937035

OPENEYE_Name 4-pentoxybenzohydrazide

SMILES c1cc(ccc1C(=O)NN)OCCCCC

Canonical_SMILES CCCCCOc1ccc(cc1)C(=O)NN

InChI 1/C12H18N2O2/c1-2-3-4-9-16-11-7-5-10(6-8-11)12(15)14-13/h5-8H,2-4,9,13H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H18N2O2/c1-2-3-4-9-16-11-7-5-10(6-8-11)12(15)14-13/h5-8H,2-4,9,13H2,1H3,(H,14,15)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s11;;s7s13;d7;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.299,-2.75,0;.433,-2.75,0;1.299,-1.25,0;

Duplicates ChEBI183446

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183446.sdf

Formula	C₁₂H₁₈N₂O₂
MW	222.29
InChIKey	ZJYYDMKIBGAUCA-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.9503
PSA	64.35
MR	63.0586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.76745
PM7_Total_Energy_ev	-2679.59312
PM7_Electronic_Energy_ev	-16129.66878
PM7_Dipole_Debye	3.81837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	280.06
PM7_COSMO_Volue_cubic_ang	284.32
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.6476540493937035
OPENEYE_Name	4-pentoxybenzohydrazide
SMILES	c1cc(ccc1C(=O)NN)OCCCCC
Canonical_SMILES	CCCCCOc1ccc(cc1)C(=O)NN
InChI	1/C12H18N2O2/c1-2-3-4-9-16-11-7-5-10(6-8-11)12(15)14-13/h5-8H,2-4,9,13H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H18N2O2/c1-2-3-4-9-16-11-7-5-10(6-8-11)12(15)14-13/h5-8H,2-4,9,13H2,1H3,(H,14,15)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s11;;s7s13;d7;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-4.7631,5.7604,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.299,-2.75,0;.433,-2.75,0;1.299,-1.25,0;
Duplicates	ChEBI183446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183446.sdf