CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185717_t1 (2527514)

Formula C₁₈H₂₆N₂O₂

MW 302.42

InChIKey FJBWIZKEVKXVLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.4865

PSA 62.51

MR 91.2497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.61522

PM7_Total_Energy_ev -3523.29733

PM7_Electronic_Energy_ev -23897.71901

PM7_Dipole_Debye 2.71305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 389.6

PM7_COSMO_Volue_cubic_ang 408.81

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 3.9139904748365084

OPENEYE_Name (~{E})-5-(4-heptoxyphenyl)-~{N}-imino-pent-4-enamide

SMILES c1cc(ccc1C=CCCC(=O)N=N)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)/C=C/CCC(=O)N=N

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/h6,9,11-14,19H,2-5,7-8,10,15H2,1H3

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/h6,9,11-14,19H,2-5,7-8,10,15H2,1H3/b9-6+,20-19-

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;;s12;s13;s14;s15;s16;s17;;s11w19;d11;s6s18;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/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;.866,-3.5,0;.866,-4.5,0;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;1.732,-6,0;1.7321,-5,0;0,-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;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;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;2.1651,-6.25,0;

Duplicates CHEMBL5185717_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t1.sdf

Formula	C₁₈H₂₆N₂O₂
MW	302.42
InChIKey	FJBWIZKEVKXVLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.4865
PSA	62.51
MR	91.2497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.61522
PM7_Total_Energy_ev	-3523.29733
PM7_Electronic_Energy_ev	-23897.71901
PM7_Dipole_Debye	2.71305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	389.6
PM7_COSMO_Volue_cubic_ang	408.81
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	3.9139904748365084
OPENEYE_Name	(~{E})-5-(4-heptoxyphenyl)-~{N}-imino-pent-4-enamide
SMILES	c1cc(ccc1C=CCCC(=O)N=N)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)/C=C/CCC(=O)N=N
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/h6,9,11-14,19H,2-5,7-8,10,15H2,1H3
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/h6,9,11-14,19H,2-5,7-8,10,15H2,1H3/b9-6+,20-19-
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;;s12;s13;s14;s15;s16;s17;;s11w19;d11;s6s18;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/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;.866,-3.5,0;.866,-4.5,0;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;1.732,-6,0;1.7321,-5,0;0,-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;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;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;2.1651,-6.25,0;
Duplicates	CHEMBL5185717_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185717_t1.sdf