CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188149 (2530098)

Formula C₂₂H₄₁NO

MW 335.57

InChIKey BWLAEXOMYGRIPO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.44

logP 7.0835

PSA 29.1

MR 108.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.89079

PM7_Total_Energy_ev -3738.44763

PM7_Electronic_Energy_ev -35765.95467

PM7_Dipole_Debye 4.3329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 1.101

PM7_COSMO_Area_square_ang 371.51

PM7_COSMO_Volue_cubic_ang 522.69

PM7_Electron_Affinity_ev -1.101

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 10.61

PM7_Global_Hardness_ev 5.305

PM7_Global_Softness_ev 0.1885014137606032

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.32625

PM7_Electrophilicity_ev 1.6657508011310085

OPENEYE_Name (~{Z})-~{N}-cyclobutyloctadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)NC1CCC1

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)NC1CCC1

InChI 1/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(24)23-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(24)23-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,23,24)/b10-9-

AuxInfo 1/1/N:8,12,16,20,22,18,14,10,2,1,9,13,17,21,19,15,4,5,6,11,7,3,23,24/E:(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5s6;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3s7;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.134,11.25,0;1,11.75,0;.134,3.25,0;;0,1,0;1,0,0;1,1,0;1,19.75,0;.134,10.25,0;1,12.75,0;.134,4.25,0;1,18.75,0;.134,9.25,0;1,13.75,0;.134,5.25,0;1,17.75,0;.134,8.25,0;1,14.75,0;.134,6.25,0;1,16.75,0;.134,7.25,0;1,15.75,0;1,2.75,0;-.7321,2.75,0;-.299,11.5,0;1.433,11.5,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;1.5,1,0;1.5,19.75,0;.5,19.75,0;1,20.25,0;.634,10.25,0;-.366,10.25,0;.5,12.75,0;1.5,12.75,0;-.366,4.25,0;.634,4.25,0;.5,18.75,0;1.5,18.75,0;.634,9.25,0;-.366,9.25,0;.5,13.75,0;1.5,13.75,0;-.366,5.25,0;.634,5.25,0;1.5,17.75,0;.5,17.75,0;.634,8.25,0;-.366,8.25,0;.5,14.75,0;1.5,14.75,0;-.366,6.25,0;.634,6.25,0;1.5,16.75,0;.5,16.75,0;.634,7.25,0;-.366,7.25,0;.5,15.75,0;1.5,15.75,0;1.433,3,0;

Duplicates CHEMBL5188149

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188149.sdf

Formula	C₂₂H₄₁NO
MW	335.57
InChIKey	BWLAEXOMYGRIPO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.44
logP	7.0835
PSA	29.1
MR	108.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.89079
PM7_Total_Energy_ev	-3738.44763
PM7_Electronic_Energy_ev	-35765.95467
PM7_Dipole_Debye	4.3329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	1.101
PM7_COSMO_Area_square_ang	371.51
PM7_COSMO_Volue_cubic_ang	522.69
PM7_Electron_Affinity_ev	-1.101
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	10.61
PM7_Global_Hardness_ev	5.305
PM7_Global_Softness_ev	0.1885014137606032
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.32625
PM7_Electrophilicity_ev	1.6657508011310085
OPENEYE_Name	(~{Z})-~{N}-cyclobutyloctadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)NC1CCC1
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)NC1CCC1
InChI	1/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(24)23-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-22(24)23-21-18-17-19-21/h9-10,21H,2-8,11-20H2,1H3,(H,23,24)/b10-9-
AuxInfo	1/1/N:8,12,16,20,22,18,14,10,2,1,9,13,17,21,19,15,4,5,6,11,7,3,23,24/E:(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5s6;;s1;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3s7;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.134,11.25,0;1,11.75,0;.134,3.25,0;;0,1,0;1,0,0;1,1,0;1,19.75,0;.134,10.25,0;1,12.75,0;.134,4.25,0;1,18.75,0;.134,9.25,0;1,13.75,0;.134,5.25,0;1,17.75,0;.134,8.25,0;1,14.75,0;.134,6.25,0;1,16.75,0;.134,7.25,0;1,15.75,0;1,2.75,0;-.7321,2.75,0;-.299,11.5,0;1.433,11.5,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;1.5,1,0;1.5,19.75,0;.5,19.75,0;1,20.25,0;.634,10.25,0;-.366,10.25,0;.5,12.75,0;1.5,12.75,0;-.366,4.25,0;.634,4.25,0;.5,18.75,0;1.5,18.75,0;.634,9.25,0;-.366,9.25,0;.5,13.75,0;1.5,13.75,0;-.366,5.25,0;.634,5.25,0;1.5,17.75,0;.5,17.75,0;.634,8.25,0;-.366,8.25,0;.5,14.75,0;1.5,14.75,0;-.366,6.25,0;.634,6.25,0;1.5,16.75,0;.5,16.75,0;.634,7.25,0;-.366,7.25,0;.5,15.75,0;1.5,15.75,0;1.433,3,0;
Duplicates	CHEMBL5188149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188149.sdf