CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188249 (102599)

Formula C₂₁H₃₈O

MW 306.53

InChIKey UIMRPVYHIYCVPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 10

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 7.16

logP 7.1691

PSA 17.07

MR 102.313

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.31058

PM7_Total_Energy_ev -3388.754

PM7_Electronic_Energy_ev -30419.15687

PM7_Dipole_Debye 2.82635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 364.2

PM7_COSMO_Volue_cubic_ang 484.48

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 10.326

PM7_Global_Hardness_ev 5.163

PM7_Global_Softness_ev 0.1936858415649816

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.29075

PM7_Electrophilicity_ev 1.7881279294983536

OPENEYE_Name (3~{E},6~{Z})-henicosa-3,6-dien-11-one

SMILES C(=CCC)CC=CCCCC(=O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC(=O)CCC/C=CC/C=C/CC

InChI 1/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3

InChI_3D 1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3/b7-5+,13-11-

AuxInfo 1/0/N:6,7,9,13,3,16,1,18,8,20,2,21,4,19,10,17,14,15,11,12,5,22/rA:60nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3s6;s4;s5;s5;s7;s10s11;s12;s13;s15;s16;s17;s18;s19s20;d5;s1;s2;s3;s4;s6;s6;s6;s7;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4,5.1962,0;.5,-2.5981,0;1,13.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-3.5,4.3301,0;-3.5,6.0622,0;.5,12.9904,0;-3,3.4641,0;-3,6.9282,0;0,12.1244,0;-2.5,7.7942,0;-.5,11.2583,0;-2,8.6603,0;-1,10.3923,0;-1.5,9.5263,0;-5,5.1962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;1.433,13.6064,0;.567,14.1064,0;1.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.067,5.8122,0;-3.933,6.3122,0;.067,13.2404,0;.933,12.7404,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.567,6.6782,0;-3.433,7.1782,0;-.433,12.3744,0;.433,11.8744,0;-2.067,7.5442,0;-2.933,8.0442,0;-.933,11.5083,0;-.067,11.0083,0;-1.567,8.4103,0;-2.433,8.9103,0;-1.433,10.6423,0;-.567,10.1423,0;-1.067,9.2763,0;-1.933,9.7763,0;

Duplicates ChEBI188249

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188249.sdf

Formula	C₂₁H₃₈O
MW	306.53
InChIKey	UIMRPVYHIYCVPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	10
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	7.16
logP	7.1691
PSA	17.07
MR	102.313
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.31058
PM7_Total_Energy_ev	-3388.754
PM7_Electronic_Energy_ev	-30419.15687
PM7_Dipole_Debye	2.82635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	364.2
PM7_COSMO_Volue_cubic_ang	484.48
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	10.326
PM7_Global_Hardness_ev	5.163
PM7_Global_Softness_ev	0.1936858415649816
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.29075
PM7_Electrophilicity_ev	1.7881279294983536
OPENEYE_Name	(3~{E},6~{Z})-henicosa-3,6-dien-11-one
SMILES	C(=CCC)CC=CCCCC(=O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC(=O)CCC/C=CC/C=C/CC
InChI	1/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3
InChI_3D	1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3/b7-5+,13-11-
AuxInfo	1/0/N:6,7,9,13,3,16,1,18,8,20,2,21,4,19,10,17,14,15,11,12,5,22/rA:60nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3s6;s4;s5;s5;s7;s10s11;s12;s13;s15;s16;s17;s18;s19s20;d5;s1;s2;s3;s4;s6;s6;s6;s7;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4,5.1962,0;.5,-2.5981,0;1,13.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-3.5,4.3301,0;-3.5,6.0622,0;.5,12.9904,0;-3,3.4641,0;-3,6.9282,0;0,12.1244,0;-2.5,7.7942,0;-.5,11.2583,0;-2,8.6603,0;-1,10.3923,0;-1.5,9.5263,0;-5,5.1962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;1.433,13.6064,0;.567,14.1064,0;1.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.067,5.8122,0;-3.933,6.3122,0;.067,13.2404,0;.933,12.7404,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.567,6.6782,0;-3.433,7.1782,0;-.433,12.3744,0;.433,11.8744,0;-2.067,7.5442,0;-2.933,8.0442,0;-.933,11.5083,0;-.067,11.0083,0;-1.567,8.4103,0;-2.433,8.9103,0;-1.433,10.6423,0;-.567,10.1423,0;-1.067,9.2763,0;-1.933,9.7763,0;
Duplicates	ChEBI188249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188249.sdf