CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179673_s0 (95631)

Formula C₁₆H₃₀O

MW 238.41

InChIKey VVKRFZDUZMLMQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 1

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 5.96

logP 5.2765

PSA 17.07

MR 77.112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.94104

PM7_Total_Energy_ev -2666.61593

PM7_Electronic_Energy_ev -18000.61438

PM7_Dipole_Debye 2.79667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev 0.768

PM7_COSMO_Area_square_ang 345.09

PM7_COSMO_Volue_cubic_ang 356.34

PM7_Electron_Affinity_ev -0.768

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 10.722

PM7_Global_Hardness_ev 5.361

PM7_Global_Softness_ev 0.18653236336504384

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.34025

PM7_Electrophilicity_ev 1.9675106323447118

OPENEYE_Name (2~{R})-2-dodecylcyclobutanone

SMILES C1(=O)CCC1CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC[C@@H]1CCC1=O

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:5,7,9,11,13,15,16,14,12,10,8,6,3,2,4,1,17/rA:47cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1s3;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d1;s2;s2;s3;s3;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;/rC:0,1,0;;1,0,0;1,1,0;1,13,0;1,2,0;1,12,0;1,3,0;1,11,0;1,4,0;1,10,0;1,5,0;1,9,0;1,6,0;1,8,0;1,7,0;-.7071,1.7071,0;0,-.5,0;-.5,0,0;1.5,0,0;1,-.5,0;1.5,1,0;1.5,13,0;.5,13,0;1,13.5,0;.5,2,0;1.5,2,0;1.5,12,0;.5,12,0;.5,3,0;1.5,3,0;1.5,11,0;.5,11,0;.5,4,0;1.5,4,0;1.5,10,0;.5,10,0;.5,5,0;1.5,5,0;1.5,9,0;.5,9,0;.5,6,0;1.5,6,0;1.5,8,0;.5,8,0;.5,7,0;1.5,7,0;

Duplicates ChEBI179673_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179673_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179673_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179673_s0.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	VVKRFZDUZMLMQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	1
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	5.96
logP	5.2765
PSA	17.07
MR	77.112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.94104
PM7_Total_Energy_ev	-2666.61593
PM7_Electronic_Energy_ev	-18000.61438
PM7_Dipole_Debye	2.79667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	0.768
PM7_COSMO_Area_square_ang	345.09
PM7_COSMO_Volue_cubic_ang	356.34
PM7_Electron_Affinity_ev	-0.768
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	10.722
PM7_Global_Hardness_ev	5.361
PM7_Global_Softness_ev	0.18653236336504384
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.34025
PM7_Electrophilicity_ev	1.9675106323447118
OPENEYE_Name	(2~{R})-2-dodecylcyclobutanone
SMILES	C1(=O)CCC1CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[C@@H]1CCC1=O
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(15)17/h15H,2-14H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:5,7,9,11,13,15,16,14,12,10,8,6,3,2,4,1,17/rA:47cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1s3;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d1;s2;s2;s3;s3;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;/rC:0,1,0;;1,0,0;1,1,0;1,13,0;1,2,0;1,12,0;1,3,0;1,11,0;1,4,0;1,10,0;1,5,0;1,9,0;1,6,0;1,8,0;1,7,0;-.7071,1.7071,0;0,-.5,0;-.5,0,0;1.5,0,0;1,-.5,0;1.5,1,0;1.5,13,0;.5,13,0;1,13.5,0;.5,2,0;1.5,2,0;1.5,12,0;.5,12,0;.5,3,0;1.5,3,0;1.5,11,0;.5,11,0;.5,4,0;1.5,4,0;1.5,10,0;.5,10,0;.5,5,0;1.5,5,0;1.5,9,0;.5,9,0;.5,6,0;1.5,6,0;1.5,8,0;.5,8,0;.5,7,0;1.5,7,0;
Duplicates	ChEBI179673_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179673_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179673_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179673_s0.sdf