CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192990 (106457)

Formula C₂₀H₃₂

MW 272.47

InChIKey DZJFCKMCGDMBLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 6.37

logP 6.2856

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.35193

PM7_Total_Energy_ev -2889.30643

PM7_Electronic_Energy_ev -26178.07225

PM7_Dipole_Debye 0.95836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 311.04

PM7_COSMO_Volue_cubic_ang 395.45

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 10.179

PM7_Global_Hardness_ev 5.0895

PM7_Global_Softness_ev 0.19648295510364475

PM7_Chemical_Potential_ev -3.7215

PM7_Electronigativity_ev 3.7215

PM7_Back_Donation_Energy_ev -1.272375

PM7_Electrophilicity_ev 1.3606014588859416

OPENEYE_Name (5~{a}~{R},9~{a}~{S},10~{a}~{R})-3-isopropyl-5~{a},10~{a}-dimethyl-9-methylene-2,4,5,6,7,8,9~{a},10-octahydro-1~{H}-benzo[f]azulene

SMILES C12=C(CCC1(CC3C(=C)CCCC3(CC2)C)C)C(C)C

Canonical_SMILES C=C1CCC[C@]2([C@H]1C[C@@]1(C)CCC(=C1CC2)C(C)C)C

InChI 1/C20H32/c1-14(2)16-8-11-20(5)13-18-15(3)7-6-10-19(18,4)12-9-17(16)20/h14,18H,3,6-13H2,1-2,4-5H3

InChI_3D 1S/C20H32/c1-14(2)16-8-11-20(5)13-18-15(3)7-6-10-19(18,4)12-9-17(16)20/h14,18H,3,6-13H2,1-2,4-5H3/t18-,19+,20+/m0/s1

AuxInfo 1/0/N:18,19,4,17,16,10,7,6,5,11,9,8,12,20,3,2,1,13,15,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s5;s6;s7;s10;;s3s12;s1s9s12;s8s11s13;s14;s15;;;s2s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.309,-.9511,0;2.2272,2.3201,0;3.8039,1.5608,0;-.6235,.7818,0;.5,-1.5388,0;2.1525,3.3173,0;-.401,1.7568,0;1.309,-.9511,0;1.2515,3.7512,0;.4253,3.1878,0;1.6235,.7818,0;1.401,1.7568,0;1,0,0;.5,2.1906,0;.5661,.901,0;1.3262,2.754,0;-2.9244,-1.8009,0;-1.6643,-2.4429,0;-1.9734,-1.4918,0;4.217,1.8424,0;3.8413,1.0622,0;-.9352,.3909,0;-1.074,.9988,0;.8346,-1.9104,0;.1654,-1.9104,0;2.2879,3.7986,0;2.65,3.2675,0;-.901,1.7568,0;-.5122,2.2442,0;1.7658,-.7477,0;1.559,-1.3841,0;.9024,4.1091,0;1.5434,4.1571,0;-.0593,3.0645,0;.2196,3.6436,0;2.074,.9988,0;1.9352,.3909,0;1.8664,1.5741,0;.1156,.684,0;.3492,1.3515,0;1.0166,1.1179,0;1.0446,3.1671,0;1.7394,3.0356,0;1.6079,2.3408,0;-3.0789,-1.3253,0;-3.4,-1.9554,0;-2.7699,-2.2764,0;-2.1399,-2.5974,0;-1.1888,-2.2884,0;-1.5098,-2.9184,0;-2.1279,-1.0163,0;

Duplicates ChEBI192990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192990.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	DZJFCKMCGDMBLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	6.37
logP	6.2856
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.35193
PM7_Total_Energy_ev	-2889.30643
PM7_Electronic_Energy_ev	-26178.07225
PM7_Dipole_Debye	0.95836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	311.04
PM7_COSMO_Volue_cubic_ang	395.45
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	10.179
PM7_Global_Hardness_ev	5.0895
PM7_Global_Softness_ev	0.19648295510364475
PM7_Chemical_Potential_ev	-3.7215
PM7_Electronigativity_ev	3.7215
PM7_Back_Donation_Energy_ev	-1.272375
PM7_Electrophilicity_ev	1.3606014588859416
OPENEYE_Name	(5~{a}~{R},9~{a}~{S},10~{a}~{R})-3-isopropyl-5~{a},10~{a}-dimethyl-9-methylene-2,4,5,6,7,8,9~{a},10-octahydro-1~{H}-benzo[f]azulene
SMILES	C12=C(CCC1(CC3C(=C)CCCC3(CC2)C)C)C(C)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1C[C@@]1(C)CCC(=C1CC2)C(C)C)C
InChI	1/C20H32/c1-14(2)16-8-11-20(5)13-18-15(3)7-6-10-19(18,4)12-9-17(16)20/h14,18H,3,6-13H2,1-2,4-5H3
InChI_3D	1S/C20H32/c1-14(2)16-8-11-20(5)13-18-15(3)7-6-10-19(18,4)12-9-17(16)20/h14,18H,3,6-13H2,1-2,4-5H3/t18-,19+,20+/m0/s1
AuxInfo	1/0/N:18,19,4,17,16,10,7,6,5,11,9,8,12,20,3,2,1,13,15,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s5;s6;s7;s10;;s3s12;s1s9s12;s8s11s13;s14;s15;;;s2s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.309,-.9511,0;2.2272,2.3201,0;3.8039,1.5608,0;-.6235,.7818,0;.5,-1.5388,0;2.1525,3.3173,0;-.401,1.7568,0;1.309,-.9511,0;1.2515,3.7512,0;.4253,3.1878,0;1.6235,.7818,0;1.401,1.7568,0;1,0,0;.5,2.1906,0;.5661,.901,0;1.3262,2.754,0;-2.9244,-1.8009,0;-1.6643,-2.4429,0;-1.9734,-1.4918,0;4.217,1.8424,0;3.8413,1.0622,0;-.9352,.3909,0;-1.074,.9988,0;.8346,-1.9104,0;.1654,-1.9104,0;2.2879,3.7986,0;2.65,3.2675,0;-.901,1.7568,0;-.5122,2.2442,0;1.7658,-.7477,0;1.559,-1.3841,0;.9024,4.1091,0;1.5434,4.1571,0;-.0593,3.0645,0;.2196,3.6436,0;2.074,.9988,0;1.9352,.3909,0;1.8664,1.5741,0;.1156,.684,0;.3492,1.3515,0;1.0166,1.1179,0;1.0446,3.1671,0;1.7394,3.0356,0;1.6079,2.3408,0;-3.0789,-1.3253,0;-3.4,-1.9554,0;-2.7699,-2.2764,0;-2.1399,-2.5974,0;-1.1888,-2.2884,0;-1.5098,-2.9184,0;-2.1279,-1.0163,0;
Duplicates	ChEBI192990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192990.sdf