CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185717_t0 (2527513)

Formula C₁₈H₂₆N₂O₂

MW 302.42

InChIKey ISDRFTNMIKXILW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 8

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 4.93

logP 4.6863

PSA 64.35

MR 91.5231

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.95201

PM7_Total_Energy_ev -3524.06252

PM7_Electronic_Energy_ev -23732.16295

PM7_Dipole_Debye 4.91451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 391.59

PM7_COSMO_Volue_cubic_ang 400.04

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.971572795859833

OPENEYE_Name (2~{E},4~{E})-5-(4-heptoxyphenyl)penta-2,4-dienehydrazide

SMILES c1cc(ccc1C=CC=CC(=O)NN)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)/C=C/C=C/C(=O)NN

InChI 1/C18H26N2O2/c1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)9-6-7-10-18(21)20-19/h6-7,9-14H,2-5,8,15,19H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H26N2O2/c1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)9-6-7-10-18(21)20-19/h6-7,9-14H,2-5,8,15,19H2,1H3,(H,20,21)/b9-6+,10-7+

AuxInfo 1/1/N:12,13,14,15,16,8,9,17,7,10,1,2,3,4,18,5,6,11,19,20,21,22/E:(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;s12;s13;s14;s15;s16;s17;;s11s19;d11;s6s18;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,-5.5,0;2.5981,-4.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;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;3.0311,-5.75,0;2.1651,-5.75,0;3.0311,-4.25,0;

Duplicates CHEMBL5185717_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t0.sdf

Formula	C₁₈H₂₆N₂O₂
MW	302.42
InChIKey	ISDRFTNMIKXILW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	8
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	4.93
logP	4.6863
PSA	64.35
MR	91.5231
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.95201
PM7_Total_Energy_ev	-3524.06252
PM7_Electronic_Energy_ev	-23732.16295
PM7_Dipole_Debye	4.91451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	391.59
PM7_COSMO_Volue_cubic_ang	400.04
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.971572795859833
OPENEYE_Name	(2~{E},4~{E})-5-(4-heptoxyphenyl)penta-2,4-dienehydrazide
SMILES	c1cc(ccc1C=CC=CC(=O)NN)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)/C=C/C=C/C(=O)NN
InChI	1/C18H26N2O2/c1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)9-6-7-10-18(21)20-19/h6-7,9-14H,2-5,8,15,19H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H26N2O2/c1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)9-6-7-10-18(21)20-19/h6-7,9-14H,2-5,8,15,19H2,1H3,(H,20,21)/b9-6+,10-7+
AuxInfo	1/1/N:12,13,14,15,16,8,9,17,7,10,1,2,3,4,18,5,6,11,19,20,21,22/E:(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;s12;s13;s14;s15;s16;s17;;s11s19;d11;s6s18;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,-5.5,0;2.5981,-4.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;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;3.0311,-5.75,0;2.1651,-5.75,0;3.0311,-4.25,0;
Duplicates	CHEMBL5185717_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t0.sdf