CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187360 (101790)

Formula C₂₀H₃₈

MW 278.52

InChIKey HRODFGUFDBTUDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

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 9.53

logP 7.6

PSA 0

MR 97.306

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.41492

PM7_Total_Energy_ev -2970.6307

PM7_Electronic_Energy_ev -24922.68435

PM7_Dipole_Debye 0.60186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 1.081

PM7_COSMO_Area_square_ang 378.85

PM7_COSMO_Volue_cubic_ang 453.1

PM7_Electron_Affinity_ev -1.081

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 10.637

PM7_Global_Hardness_ev 5.3185

PM7_Global_Softness_ev 0.18802293879853343

PM7_Chemical_Potential_ev -4.2375

PM7_Electronigativity_ev 4.2375

PM7_Back_Donation_Energy_ev -1.329625

PM7_Electrophilicity_ev 1.6881081366926765

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

SMILES C(=CCC)CC=CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=CC/C=CCC

InChI 1/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3

InChI_3D 1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3/b7-5-,13-11-

AuxInfo 1/0/N:5,6,8,10,3,12,1,14,7,16,2,18,4,20,9,19,11,17,13,15/rA:58nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s5;s4;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s5;s5;s6;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-7,13.8564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6.5,12.9904,0;-1.5,4.3301,0;-6,12.1244,0;-2,5.1962,0;-5.5,11.2583,0;-2.5,6.0622,0;-5,10.3923,0;-3,6.9282,0;-4.5,9.5263,0;-3.5,7.7942,0;-4,8.6603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-7.433,13.6064,0;-6.567,14.1064,0;-7.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-6.067,13.2404,0;-6.933,12.7404,0;-1.933,4.0801,0;-1.067,4.5801,0;-5.567,12.3744,0;-6.433,11.8744,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.067,11.5083,0;-5.933,11.0083,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.567,10.6423,0;-5.433,10.1423,0;-3.433,6.6782,0;-2.567,7.1782,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.567,8.9103,0;-4.433,8.4103,0;

Duplicates ChEBI187360

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187360.sdf

Formula	C₂₀H₃₈
MW	278.52
InChIKey	HRODFGUFDBTUDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
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	9.53
logP	7.6
PSA	0
MR	97.306
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.41492
PM7_Total_Energy_ev	-2970.6307
PM7_Electronic_Energy_ev	-24922.68435
PM7_Dipole_Debye	0.60186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	1.081
PM7_COSMO_Area_square_ang	378.85
PM7_COSMO_Volue_cubic_ang	453.1
PM7_Electron_Affinity_ev	-1.081
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	10.637
PM7_Global_Hardness_ev	5.3185
PM7_Global_Softness_ev	0.18802293879853343
PM7_Chemical_Potential_ev	-4.2375
PM7_Electronigativity_ev	4.2375
PM7_Back_Donation_Energy_ev	-1.329625
PM7_Electrophilicity_ev	1.6881081366926765
OPENEYE_Name	(3~{Z},6~{Z})-icosa-3,6-diene
SMILES	C(=CCC)CC=CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=CC/C=CCC
InChI	1/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3
InChI_3D	1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13H,3-4,6,8-10,12,14-20H2,1-2H3/b7-5-,13-11-
AuxInfo	1/0/N:5,6,8,10,3,12,1,14,7,16,2,18,4,20,9,19,11,17,13,15/rA:58nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s5;s4;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s5;s5;s6;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-7,13.8564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6.5,12.9904,0;-1.5,4.3301,0;-6,12.1244,0;-2,5.1962,0;-5.5,11.2583,0;-2.5,6.0622,0;-5,10.3923,0;-3,6.9282,0;-4.5,9.5263,0;-3.5,7.7942,0;-4,8.6603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-7.433,13.6064,0;-6.567,14.1064,0;-7.25,14.2894,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-6.067,13.2404,0;-6.933,12.7404,0;-1.933,4.0801,0;-1.067,4.5801,0;-5.567,12.3744,0;-6.433,11.8744,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.067,11.5083,0;-5.933,11.0083,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.567,10.6423,0;-5.433,10.1423,0;-3.433,6.6782,0;-2.567,7.1782,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.567,8.9103,0;-4.433,8.4103,0;
Duplicates	ChEBI187360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187360.sdf