CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179103 (95151)

Formula C₂₁H₃₈

MW 290.53

InChIKey KTTJXXJFKCTVBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 21

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 9.43

logP 7.7661

PSA 0

MR 101.639

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.03261

PM7_Total_Energy_ev -3092.89538

PM7_Electronic_Energy_ev -24053.28042

PM7_Dipole_Debye 0.6057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.952

PM7_COSMO_Area_square_ang 423.59

PM7_COSMO_Volue_cubic_ang 455.26

PM7_Electron_Affinity_ev -0.952

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 10.493

PM7_Global_Hardness_ev 5.2465

PM7_Global_Softness_ev 0.1906032593157343

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.311625

PM7_Electrophilicity_ev 1.7576222481654435

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

SMILES C(=CCC=CCCCCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C21H38/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-21H2,1-2H3

InChI_3D 1S/C21H38/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-21H2,1-2H3/b7-5-,13-11-,19-17-

AuxInfo 1/0/N:7,8,11,13,5,15,3,17,9,19,1,21,2,20,10,18,4,16,6,14,12/rA:59nCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19s20;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;s21;s21;/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;5.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;5,-12.1244,0;1,-5.1962,0;4.5,-11.2583,0;1.5,-6.0622,0;4,-10.3923,0;2,-6.9282,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;.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;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.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;4.567,-12.3744,0;5.433,-11.8744,0;1.433,-4.9462,0;.567,-5.4462,0;4.067,-11.5083,0;4.933,-11.0083,0;1.933,-5.8122,0;1.067,-6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;2.433,-6.6782,0;1.567,-7.1782,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;

Duplicates ChEBI179103

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179103.sdf

Formula	C₂₁H₃₈
MW	290.53
InChIKey	KTTJXXJFKCTVBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	21
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	9.43
logP	7.7661
PSA	0
MR	101.639
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.03261
PM7_Total_Energy_ev	-3092.89538
PM7_Electronic_Energy_ev	-24053.28042
PM7_Dipole_Debye	0.6057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.952
PM7_COSMO_Area_square_ang	423.59
PM7_COSMO_Volue_cubic_ang	455.26
PM7_Electron_Affinity_ev	-0.952
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	10.493
PM7_Global_Hardness_ev	5.2465
PM7_Global_Softness_ev	0.1906032593157343
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.311625
PM7_Electrophilicity_ev	1.7576222481654435
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-henicosa-3,6,9-triene
SMILES	C(=CCC=CCCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C21H38/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-21H2,1-2H3
InChI_3D	1S/C21H38/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-21H2,1-2H3/b7-5-,13-11-,19-17-
AuxInfo	1/0/N:7,8,11,13,5,15,3,17,9,19,1,21,2,20,10,18,4,16,6,14,12/rA:59nCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19s20;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;s21;s21;/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;5.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;5,-12.1244,0;1,-5.1962,0;4.5,-11.2583,0;1.5,-6.0622,0;4,-10.3923,0;2,-6.9282,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;.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;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.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;4.567,-12.3744,0;5.433,-11.8744,0;1.433,-4.9462,0;.567,-5.4462,0;4.067,-11.5083,0;4.933,-11.0083,0;1.933,-5.8122,0;1.067,-6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;2.433,-6.6782,0;1.567,-7.1782,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;
Duplicates	ChEBI179103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179103.sdf