CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179411 (95410)

Formula C₂₁H₄₂O

MW 310.56

InChIKey VUVUIDMZOWHIIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 19

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 9.01

logP 7.6171

PSA 17.07

MR 103.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.04434

PM7_Total_Energy_ev -3444.38494

PM7_Electronic_Energy_ev -25458.2654

PM7_Dipole_Debye 3.18914

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 460.6

PM7_COSMO_Volue_cubic_ang 477.71

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 10.913

PM7_Global_Hardness_ev 5.4565

PM7_Global_Softness_ev 0.18326766242096582

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.364125

PM7_Electrophilicity_ev 1.974115481535783

OPENEYE_Name henicosan-2-one

SMILES C(=O)(C)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)C

InChI 1/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3

InChI_3D 1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3

AuxInfo 1/0/N:3,2,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,1,22/rA:64nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d1;s2;s2;s2;s3;s3;s3;s4;s4;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;/rC:;-.5,-.866,0;-9.5,16.4545,0;-.5,.866,0;-9,15.5885,0;-1,1.7321,0;-8.5,14.7224,0;-1.5,2.5981,0;-8,13.8564,0;-2,3.4641,0;-7.5,12.9904,0;-2.5,4.3301,0;-7,12.1244,0;-3,5.1962,0;-6.5,11.2583,0;-3.5,6.0622,0;-6,10.3923,0;-4,6.9282,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-9.067,16.7045,0;-9.933,16.2045,0;-9.75,16.8875,0;-.933,.616,0;-.067,1.116,0;-9.433,15.3385,0;-8.567,15.8385,0;-1.433,1.4821,0;-.567,1.9821,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.933,2.3481,0;-1.067,2.8481,0;-8.433,13.6064,0;-7.567,14.1064,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.933,11.0083,0;-6.067,11.5083,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-4.567,8.9103,0;

Duplicates ChEBI179411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179411.sdf

Formula	C₂₁H₄₂O
MW	310.56
InChIKey	VUVUIDMZOWHIIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	19
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	9.01
logP	7.6171
PSA	17.07
MR	103.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.04434
PM7_Total_Energy_ev	-3444.38494
PM7_Electronic_Energy_ev	-25458.2654
PM7_Dipole_Debye	3.18914
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	460.6
PM7_COSMO_Volue_cubic_ang	477.71
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	10.913
PM7_Global_Hardness_ev	5.4565
PM7_Global_Softness_ev	0.18326766242096582
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.364125
PM7_Electrophilicity_ev	1.974115481535783
OPENEYE_Name	henicosan-2-one
SMILES	C(=O)(C)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)C
InChI	1/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3
InChI_3D	1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3
AuxInfo	1/0/N:3,2,5,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,6,4,1,22/rA:64nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d1;s2;s2;s2;s3;s3;s3;s4;s4;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;/rC:;-.5,-.866,0;-9.5,16.4545,0;-.5,.866,0;-9,15.5885,0;-1,1.7321,0;-8.5,14.7224,0;-1.5,2.5981,0;-8,13.8564,0;-2,3.4641,0;-7.5,12.9904,0;-2.5,4.3301,0;-7,12.1244,0;-3,5.1962,0;-6.5,11.2583,0;-3.5,6.0622,0;-6,10.3923,0;-4,6.9282,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-9.067,16.7045,0;-9.933,16.2045,0;-9.75,16.8875,0;-.933,.616,0;-.067,1.116,0;-9.433,15.3385,0;-8.567,15.8385,0;-1.433,1.4821,0;-.567,1.9821,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.933,2.3481,0;-1.067,2.8481,0;-8.433,13.6064,0;-7.567,14.1064,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.933,11.0083,0;-6.067,11.5083,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-4.567,8.9103,0;
Duplicates	ChEBI179411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179411.sdf