CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196039 (2538801)

Formula C₂₀H₂₄O

MW 280.41

InChIKey NENOYMHTWHLEKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 3.6892

PSA 20.23

MR 91.5898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.54701

PM7_Total_Energy_ev -3070.75583

PM7_Electronic_Energy_ev -21826.96951

PM7_Dipole_Debye 2.64784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 368.9

PM7_COSMO_Volue_cubic_ang 419.74

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.3929576710081015

OPENEYE_Name (~{Z})-icos-17-en-2,9,11,19-tetrayn-1-ol

SMILES C#CC=CCCCCC#CC#CCCCCCC#CCO

Canonical_SMILES OCC#CCCCCCC#CC#CCCCC/C=CC#C

InChI 1/C20H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h1,3-4,21H,5-8,13-17,20H2

InChI_3D 1S/C20H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h1,3-4,21H,5-8,13-17,20H2/b4-3-

AuxInfo 1/0/N:1,4,9,10,15,19,16,11,5,2,3,6,12,17,20,18,13,7,8,14,21/rA:45nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;t1;t2;t3;;t7;s4;w9;s5;s6;s7;s8;s10;s11;s12;s13;s15s16;s17s18;s14;s1;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;8.5,.866,0;9.5,.866,0;1,0,0;7.5,.866,0;10.5,.866,0;16.5,.866,0;17.5,.866,0;2,0,0;2.5,.866,0;6.5,.866,0;11.5,.866,0;15.5,.866,0;18.5,.866,0;3.5,.866,0;5.5,.866,0;12.5,.866,0;14.5,.866,0;4.5,.866,0;13.5,.866,0;19.5,.866,0;-.5,0,0;2.25,-.433,0;2.25,1.299,0;6.5,.366,0;6.5,1.366,0;11.5,1.366,0;11.5,.366,0;15.5,.366,0;15.5,1.366,0;18.5,1.366,0;18.5,.366,0;3.5,1.366,0;3.5,.366,0;5.5,.366,0;5.5,1.366,0;12.5,1.366,0;12.5,.366,0;14.5,.366,0;14.5,1.366,0;4.5,1.366,0;4.5,.366,0;13.5,1.366,0;13.5,.366,0;19.75,1.299,0;

Duplicates CHEMBL5196039

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196039.sdf

Formula	C₂₀H₂₄O
MW	280.41
InChIKey	NENOYMHTWHLEKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	3.6892
PSA	20.23
MR	91.5898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.54701
PM7_Total_Energy_ev	-3070.75583
PM7_Electronic_Energy_ev	-21826.96951
PM7_Dipole_Debye	2.64784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	368.9
PM7_COSMO_Volue_cubic_ang	419.74
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.3929576710081015
OPENEYE_Name	(~{Z})-icos-17-en-2,9,11,19-tetrayn-1-ol
SMILES	C#CC=CCCCCC#CC#CCCCCCC#CCO
Canonical_SMILES	OCC#CCCCCCC#CC#CCCCC/C=CC#C
InChI	1/C20H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h1,3-4,21H,5-8,13-17,20H2
InChI_3D	1S/C20H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h1,3-4,21H,5-8,13-17,20H2/b4-3-
AuxInfo	1/0/N:1,4,9,10,15,19,16,11,5,2,3,6,12,17,20,18,13,7,8,14,21/rA:45nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;t1;t2;t3;;t7;s4;w9;s5;s6;s7;s8;s10;s11;s12;s13;s15s16;s17s18;s14;s1;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;8.5,.866,0;9.5,.866,0;1,0,0;7.5,.866,0;10.5,.866,0;16.5,.866,0;17.5,.866,0;2,0,0;2.5,.866,0;6.5,.866,0;11.5,.866,0;15.5,.866,0;18.5,.866,0;3.5,.866,0;5.5,.866,0;12.5,.866,0;14.5,.866,0;4.5,.866,0;13.5,.866,0;19.5,.866,0;-.5,0,0;2.25,-.433,0;2.25,1.299,0;6.5,.366,0;6.5,1.366,0;11.5,1.366,0;11.5,.366,0;15.5,.366,0;15.5,1.366,0;18.5,1.366,0;18.5,.366,0;3.5,1.366,0;3.5,.366,0;5.5,.366,0;5.5,1.366,0;12.5,1.366,0;12.5,.366,0;14.5,.366,0;14.5,1.366,0;4.5,1.366,0;4.5,.366,0;13.5,1.366,0;13.5,.366,0;19.75,1.299,0;
Duplicates	CHEMBL5196039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196039.sdf