CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193468 (106806)

Formula C₂₃H₄₄O

MW 336.6

InChIKey VITDFIZSABMQTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.8

logP 8.1733

PSA 17.07

MR 112.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.35061

PM7_Total_Energy_ev -3716.46561

PM7_Electronic_Energy_ev -34253.03825

PM7_Dipole_Debye 2.72863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 417.98

PM7_COSMO_Volue_cubic_ang 536.3

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 10.458

PM7_Global_Hardness_ev 5.229

PM7_Global_Softness_ev 0.19124115509657677

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.30725

PM7_Electrophilicity_ev 1.8068855421686747

OPENEYE_Name (~{Z})-tricos-14-en-10-one

SMILES C(=CCCCCCCCC)CCCC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCC(=O)CCCCCCCCC

InChI 1/C23H44O/c1-3-5-7-9-11-12-13-14-16-18-20-22-23(24)21-19-17-15-10-8-6-4-2/h14,16H,3-13,15,17-22H2,1-2H3

InChI_3D 1S/C23H44O/c1-3-5-7-9-11-12-13-14-16-18-20-22-23(24)21-19-17-15-10-8-6-4-2/h14,16H,3-13,15,17-22H2,1-2H3/b16-14-

AuxInfo 1/0/N:4,5,10,11,15,16,19,20,21,23,17,13,7,2,22,1,18,6,14,12,9,8,3,24/rA:68nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s3;s4;s5;s6s8;s7;s9;s10;s11;s13;s14;s15;s16;s17s19;s18;s20s22;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s23;/rC:;-.5,-.866,0;-2,3.4641,0;-8.5,-.866,0;2.5,11.2583,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-1.5,4.3301,0;-7.5,-.866,0;2,10.3923,0;-1,1.7321,0;-2.5,-.866,0;-1,5.1962,0;-6.5,-.866,0;1.5,9.5263,0;-3.5,-.866,0;-.5,6.0622,0;-5.5,-.866,0;1,8.6603,0;-4.5,-.866,0;0,6.9282,0;.5,7.7942,0;-3,3.4641,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;2.933,11.0083,0;2.067,11.5083,0;2.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.067,4.0801,0;-1.933,4.5801,0;-7.5,-.366,0;-7.5,-1.366,0;1.567,10.6423,0;2.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-.567,4.9462,0;-1.433,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;1.067,9.7763,0;1.933,9.2763,0;-3.5,-1.366,0;-3.5,-.366,0;-.067,5.8122,0;-.933,6.3122,0;-5.5,-.366,0;-5.5,-1.366,0;.567,8.9103,0;1.433,8.4103,0;-4.5,-1.366,0;-4.5,-.366,0;.433,6.6782,0;-.433,7.1782,0;.067,8.0442,0;.933,7.5442,0;

Duplicates ChEBI193468

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193468.sdf

Formula	C₂₃H₄₄O
MW	336.6
InChIKey	VITDFIZSABMQTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.8
logP	8.1733
PSA	17.07
MR	112.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.35061
PM7_Total_Energy_ev	-3716.46561
PM7_Electronic_Energy_ev	-34253.03825
PM7_Dipole_Debye	2.72863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	417.98
PM7_COSMO_Volue_cubic_ang	536.3
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	10.458
PM7_Global_Hardness_ev	5.229
PM7_Global_Softness_ev	0.19124115509657677
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.30725
PM7_Electrophilicity_ev	1.8068855421686747
OPENEYE_Name	(~{Z})-tricos-14-en-10-one
SMILES	C(=CCCCCCCCC)CCCC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCC(=O)CCCCCCCCC
InChI	1/C23H44O/c1-3-5-7-9-11-12-13-14-16-18-20-22-23(24)21-19-17-15-10-8-6-4-2/h14,16H,3-13,15,17-22H2,1-2H3
InChI_3D	1S/C23H44O/c1-3-5-7-9-11-12-13-14-16-18-20-22-23(24)21-19-17-15-10-8-6-4-2/h14,16H,3-13,15,17-22H2,1-2H3/b16-14-
AuxInfo	1/0/N:4,5,10,11,15,16,19,20,21,23,17,13,7,2,22,1,18,6,14,12,9,8,3,24/rA:68nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s3;s4;s5;s6s8;s7;s9;s10;s11;s13;s14;s15;s16;s17s19;s18;s20s22;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s23;/rC:;-.5,-.866,0;-2,3.4641,0;-8.5,-.866,0;2.5,11.2583,0;-.5,.866,0;-1.5,-.866,0;-1.5,2.5981,0;-1.5,4.3301,0;-7.5,-.866,0;2,10.3923,0;-1,1.7321,0;-2.5,-.866,0;-1,5.1962,0;-6.5,-.866,0;1.5,9.5263,0;-3.5,-.866,0;-.5,6.0622,0;-5.5,-.866,0;1,8.6603,0;-4.5,-.866,0;0,6.9282,0;.5,7.7942,0;-3,3.4641,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;2.933,11.0083,0;2.067,11.5083,0;2.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.067,4.0801,0;-1.933,4.5801,0;-7.5,-.366,0;-7.5,-1.366,0;1.567,10.6423,0;2.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-.567,4.9462,0;-1.433,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;1.067,9.7763,0;1.933,9.2763,0;-3.5,-1.366,0;-3.5,-.366,0;-.067,5.8122,0;-.933,6.3122,0;-5.5,-.366,0;-5.5,-1.366,0;.567,8.9103,0;1.433,8.4103,0;-4.5,-1.366,0;-4.5,-.366,0;.433,6.6782,0;-.433,7.1782,0;.067,8.0442,0;.933,7.5442,0;
Duplicates	ChEBI193468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193468.sdf