CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187693_t1 (2529620)

Formula C₂₁H₃₁NO₃

MW 345.48

InChIKey FYNZGOOWDANBRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 6.2925

PSA 55.73

MR 105.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.58521

PM7_Total_Energy_ev -4067.97461

PM7_Electronic_Energy_ev -28587.49416

PM7_Dipole_Debye 3.75535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.839

PM7_COSMO_Area_square_ang 447.83

PM7_COSMO_Volue_cubic_ang 469.31

PM7_Electron_Affinity_ev 1.839

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 4.064547858580052

OPENEYE_Name (~{E})-5-(4-decoxyphenyl)-~{N}-oxo-pent-4-enamide

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

Canonical_SMILES CCCCCCCCCCOc1ccc(cc1)/C=C/CCC(=O)N=O

InChI 1/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9,12,14-17H,2-8,10-11,13,18H2,1H3

InChI_3D 1S/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9,12,14-17H,2-8,10-11,13,18H2,1H3/b12-9+

AuxInfo 1/0/N:12,13,14,15,16,17,18,19,8,9,20,7,10,1,2,3,4,21,5,6,11,22,23,24,25/E:(14,15)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;;s12;s13;s14;s15;s16;s17;s18;s19;s20;s11;d11;d22;s6s21;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;s19;s20;s20;s21;s21;/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;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-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;1.7321,-5,0;0,-5,0;1.732,-6,0;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;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-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;

Duplicates CHEMBL5187693_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t1.sdf

Formula	C₂₁H₃₁NO₃
MW	345.48
InChIKey	FYNZGOOWDANBRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	6.2925
PSA	55.73
MR	105.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.58521
PM7_Total_Energy_ev	-4067.97461
PM7_Electronic_Energy_ev	-28587.49416
PM7_Dipole_Debye	3.75535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.839
PM7_COSMO_Area_square_ang	447.83
PM7_COSMO_Volue_cubic_ang	469.31
PM7_Electron_Affinity_ev	1.839
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	4.064547858580052
OPENEYE_Name	(~{E})-5-(4-decoxyphenyl)-~{N}-oxo-pent-4-enamide
SMILES	c1cc(ccc1C=CCCC(=O)N=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOc1ccc(cc1)/C=C/CCC(=O)N=O
InChI	1/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9,12,14-17H,2-8,10-11,13,18H2,1H3
InChI_3D	1S/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9,12,14-17H,2-8,10-11,13,18H2,1H3/b12-9+
AuxInfo	1/0/N:12,13,14,15,16,17,18,19,8,9,20,7,10,1,2,3,4,21,5,6,11,22,23,24,25/E:(14,15)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;;s12;s13;s14;s15;s16;s17;s18;s19;s20;s11;d11;d22;s6s21;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;s19;s20;s20;s21;s21;/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;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-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;1.7321,-5,0;0,-5,0;1.732,-6,0;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;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-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;
Duplicates	CHEMBL5187693_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t1.sdf