CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188078 (102444)

Formula C₂₀H₃₆

MW 276.5

InChIKey NVTCVZWCSVASGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 8.88

logP 7.376

PSA 0

MR 96.832

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.1793

PM7_Total_Energy_ev -2942.86141

PM7_Electronic_Energy_ev -24980.7516

PM7_Dipole_Debye 0.58922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 359.82

PM7_COSMO_Volue_cubic_ang 446.31

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 1.731826152970203

OPENEYE_Name (3~{Z},6~{Z},9~{Z})-icosa-3,6,9-triene

SMILES C(=CCC=CCCCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C20H36/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20H2,1-2H3

InChI_3D 1S/C20H36/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20H2,1-2H3/b7-5-,13-11-,19-17-

AuxInfo 1/0/N:7,8,11,13,5,15,3,17,9,19,1,20,2,18,10,16,4,14,6,12/rA:56nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s7;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;5,-12.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;4.5,-11.2583,0;1,-5.1962,0;4,-10.3923,0;1.5,-6.0622,0;3.5,-9.5263,0;2,-6.9282,0;3,-8.6603,0;2.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;5.433,-11.8744,0;4.567,-12.3744,0;5.25,-12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;4.067,-11.5083,0;4.933,-11.0083,0;1.433,-4.9462,0;.567,-5.4462,0;3.567,-10.6423,0;4.433,-10.1423,0;1.933,-5.8122,0;1.067,-6.3122,0;3.067,-9.7763,0;3.933,-9.2763,0;2.433,-6.6782,0;1.567,-7.1782,0;2.567,-8.9103,0;3.433,-8.4103,0;2.933,-7.5442,0;2.067,-8.0442,0;

Duplicates ChEBI188078

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188078.sdf

Formula	C₂₀H₃₆
MW	276.5
InChIKey	NVTCVZWCSVASGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	8.88
logP	7.376
PSA	0
MR	96.832
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.1793
PM7_Total_Energy_ev	-2942.86141
PM7_Electronic_Energy_ev	-24980.7516
PM7_Dipole_Debye	0.58922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	359.82
PM7_COSMO_Volue_cubic_ang	446.31
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	1.731826152970203
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-icosa-3,6,9-triene
SMILES	C(=CCC=CCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C20H36/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20H2,1-2H3
InChI_3D	1S/C20H36/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20H2,1-2H3/b7-5-,13-11-,19-17-
AuxInfo	1/0/N:7,8,11,13,5,15,3,17,9,19,1,20,2,18,10,16,4,14,6,12/rA:56nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s7;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;5,-12.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;4.5,-11.2583,0;1,-5.1962,0;4,-10.3923,0;1.5,-6.0622,0;3.5,-9.5263,0;2,-6.9282,0;3,-8.6603,0;2.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;5.433,-11.8744,0;4.567,-12.3744,0;5.25,-12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;4.067,-11.5083,0;4.933,-11.0083,0;1.433,-4.9462,0;.567,-5.4462,0;3.567,-10.6423,0;4.433,-10.1423,0;1.933,-5.8122,0;1.067,-6.3122,0;3.067,-9.7763,0;3.933,-9.2763,0;2.433,-6.6782,0;1.567,-7.1782,0;2.567,-8.9103,0;3.433,-8.4103,0;2.933,-7.5442,0;2.067,-8.0442,0;
Duplicates	ChEBI188078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188078.sdf