CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194193 (107485)

Formula C₂₀H₃₂

MW 272.47

InChIKey YOIRRAMAGAXTPB-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 0

Unbranched_Chain 1

Chiral_Centers 2

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 6.09

logP 6.4297

PSA 0

MR 90.184

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.8995

PM7_Total_Energy_ev -2889.70692

PM7_Electronic_Energy_ev -26421.42784

PM7_Dipole_Debye 0.55989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev 1.492

PM7_COSMO_Area_square_ang 303.15

PM7_COSMO_Volue_cubic_ang 394.19

PM7_Electron_Affinity_ev -1.492

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 10.161

PM7_Global_Hardness_ev 5.0805

PM7_Global_Softness_ev 0.19683102056884164

PM7_Chemical_Potential_ev -3.5885

PM7_Electronigativity_ev 3.5885

PM7_Back_Donation_Energy_ev -1.270125

PM7_Electrophilicity_ev 1.267329224485779

OPENEYE_Name (4~{a}~{R},6~{a}~{S})-2,2,4~{a},6~{a},9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene

SMILES C1=C(CCC2=C3CC(CCC3(CCC2(C1)C)C)(C)C)C

Canonical_SMILES CC1=CC[C@]2(C(=C3CC(C)(C)CC[C@@]3(CC2)C)CC1)C

InChI 1/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3

InChI_3D 1S/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3/t19-,20-/m1/s1

AuxInfo 1/0/N:16,19,20,17,18,8,6,1,5,12,11,9,10,7,4,2,3,15,13,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4s6;;s9;;s11;s2s5s9;s3s10s11;s7s12;s4;s13;s14;s15;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1.401,-1.7568,0;2.134,-2.4369,0;-.6235,-.7818,0;1,0,0;.5,-2.1906,0;1.9115,-3.4119,0;-.401,-1.7568,0;2.5791,-.4871,0;3.3121,-1.1672,0;3.8226,-2.8223,0;3.6001,-3.7973,0;1.6235,-.7818,0;3.0896,-2.1422,0;2.6446,-4.092,0;-1.5984,-.5593,0;.6486,-1.0044,0;2.3565,-1.462,0;3.4429,-5.6493,0;1.2496,-5.1487,0;-.2169,.4505,0;.8887,.4875,0;1.4505,.2169,0;.8117,-2.5816,0;.1883,-2.5816,0;1.6402,-3.8319,0;1.4508,-3.2176,0;-.5122,-2.2442,0;-.901,-1.7568,0;2.351,-.0421,0;2.9776,-.1852,0;3.5834,-.7472,0;3.7729,-1.3615,0;4.0939,-2.4023,0;4.2834,-3.0166,0;4.0995,-3.8222,0;3.6623,-4.2934,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;.7598,-1.4918,0;.1611,-1.1156,0;.5373,-.5169,0;2.0165,-1.8285,0;2.6966,-1.0955,0;1.99,-1.1219,0;3.8879,-5.4212,0;3.671,-6.0942,0;2.998,-5.8774,0;1.5515,-5.5473,0;.9477,-4.7501,0;.851,-5.4506,0;

Duplicates ChEBI194193

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194193.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	YOIRRAMAGAXTPB-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	0
Unbranched_Chain	1
Chiral_Centers	2
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	6.09
logP	6.4297
PSA	0
MR	90.184
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.8995
PM7_Total_Energy_ev	-2889.70692
PM7_Electronic_Energy_ev	-26421.42784
PM7_Dipole_Debye	0.55989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	1.492
PM7_COSMO_Area_square_ang	303.15
PM7_COSMO_Volue_cubic_ang	394.19
PM7_Electron_Affinity_ev	-1.492
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	10.161
PM7_Global_Hardness_ev	5.0805
PM7_Global_Softness_ev	0.19683102056884164
PM7_Chemical_Potential_ev	-3.5885
PM7_Electronigativity_ev	3.5885
PM7_Back_Donation_Energy_ev	-1.270125
PM7_Electrophilicity_ev	1.267329224485779
OPENEYE_Name	(4~{a}~{R},6~{a}~{S})-2,2,4~{a},6~{a},9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene
SMILES	C1=C(CCC2=C3CC(CCC3(CCC2(C1)C)C)(C)C)C
Canonical_SMILES	CC1=CC[C@]2(C(=C3CC(C)(C)CC[C@@]3(CC2)C)CC1)C
InChI	1/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3
InChI_3D	1S/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3/t19-,20-/m1/s1
AuxInfo	1/0/N:16,19,20,17,18,8,6,1,5,12,11,9,10,7,4,2,3,15,13,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4s6;;s9;;s11;s2s5s9;s3s10s11;s7s12;s4;s13;s14;s15;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1.401,-1.7568,0;2.134,-2.4369,0;-.6235,-.7818,0;1,0,0;.5,-2.1906,0;1.9115,-3.4119,0;-.401,-1.7568,0;2.5791,-.4871,0;3.3121,-1.1672,0;3.8226,-2.8223,0;3.6001,-3.7973,0;1.6235,-.7818,0;3.0896,-2.1422,0;2.6446,-4.092,0;-1.5984,-.5593,0;.6486,-1.0044,0;2.3565,-1.462,0;3.4429,-5.6493,0;1.2496,-5.1487,0;-.2169,.4505,0;.8887,.4875,0;1.4505,.2169,0;.8117,-2.5816,0;.1883,-2.5816,0;1.6402,-3.8319,0;1.4508,-3.2176,0;-.5122,-2.2442,0;-.901,-1.7568,0;2.351,-.0421,0;2.9776,-.1852,0;3.5834,-.7472,0;3.7729,-1.3615,0;4.0939,-2.4023,0;4.2834,-3.0166,0;4.0995,-3.8222,0;3.6623,-4.2934,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;.7598,-1.4918,0;.1611,-1.1156,0;.5373,-.5169,0;2.0165,-1.8285,0;2.6966,-1.0955,0;1.99,-1.1219,0;3.8879,-5.4212,0;3.671,-6.0942,0;2.998,-5.8774,0;1.5515,-5.5473,0;.9477,-4.7501,0;.851,-5.4506,0;
Duplicates	ChEBI194193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194193.sdf