CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192982 (106454)

Formula C₂₀H₃₂

MW 272.47

InChIKey KSCNTMMHGKKMCY-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 4

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 6.26

logP 6.1415

PSA 0

MR 90.704

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.76304

PM7_Total_Energy_ev -2889.51508

PM7_Electronic_Energy_ev -25909.03585

PM7_Dipole_Debye 0.47654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.924

PM7_COSMO_Area_square_ang 315.66

PM7_COSMO_Volue_cubic_ang 395.3

PM7_Electron_Affinity_ev -0.924

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 9.538

PM7_Global_Hardness_ev 4.769

PM7_Global_Softness_ev 0.20968756552736423

PM7_Chemical_Potential_ev -3.845

PM7_Electronigativity_ev 3.845

PM7_Back_Donation_Energy_ev -1.19225

PM7_Electrophilicity_ev 1.5500131054728454

OPENEYE_Name (3~{R},6~{S},7~{S},9~{Z},14~{R})-6-isopropyl-3,10,14-trimethyl-tricyclo[9.3.0.0^{3,7}]tetradeca-1(11),9-diene

SMILES C1=C(C2=C(CC3(CCC(C3C1)C(C)C)C)C(CC2)C)C

Canonical_SMILES CC([C@@H]1CC[C@]2([C@H]1CC=C(C)C1=C(C2)[C@H](C)CC1)C)C

InChI 1/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15-16,19H,6,8-12H2,1-5H3

InChI_3D 1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15-16,19H,6,8-12H2,1-5H3/b14-7-/t15-,16+,19+,20-/m1/s1

AuxInfo 1/0/N:18,19,15,16,17,8,1,6,5,9,10,7,20,3,11,13,2,4,12,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;d2;s1;s2;s4;s6;;s9;s4s8;s5;s9s12;s7s10s12;s3;s11;s14;;;s13s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.7071,1.7071,0;-.7071,.7071,0;0,2.4142,0;1,0,0;-1.5981,2.1611,0;1,2.4142,0;-1.4417,3.1488,0;3.2459,1.2071,0;2.6582,2.0161,0;-.454,3.3052,0;1.7071,.7071,0;2.6582,.3981,0;1.7071,1.7071,0;-2.3239,.0374,0;-.9069,4.9956,0;.7832,1.3244,0;3.6737,-1.3429,0;5.0397,-.9769,0;4.1737,-.4769,0;-.1913,-.4619,0;1.433,-.25,0;.8706,-.483,0;-1.7773,1.6943,0;-2.0811,2.2905,0;.8706,2.8972,0;1.433,2.6642,0;-1.941,3.175,0;-1.4678,3.6481,0;3.6175,1.5417,0;3.6175,.8725,0;2.4548,2.4729,0;3.0912,2.2661,0;.0128,3.4844,0;2.1116,1.001,0;2.4548,-.0587,0;-2.5152,.4994,0;-2.1326,-.4245,0;-2.7858,-.1539,0;-.424,5.125,0;-1.3899,4.8662,0;-1.0363,5.4786,0;.9746,.8625,0;.5919,1.7864,0;.3213,1.1331,0;3.2407,-1.0929,0;4.1067,-1.5929,0;3.4237,-1.7759,0;5.2897,-.5439,0;4.7897,-1.4099,0;5.4727,-1.2269,0;4.4237,-.0439,0;

Duplicates ChEBI192982

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192982.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	KSCNTMMHGKKMCY-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	4
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	6.26
logP	6.1415
PSA	0
MR	90.704
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.76304
PM7_Total_Energy_ev	-2889.51508
PM7_Electronic_Energy_ev	-25909.03585
PM7_Dipole_Debye	0.47654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.924
PM7_COSMO_Area_square_ang	315.66
PM7_COSMO_Volue_cubic_ang	395.3
PM7_Electron_Affinity_ev	-0.924
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	9.538
PM7_Global_Hardness_ev	4.769
PM7_Global_Softness_ev	0.20968756552736423
PM7_Chemical_Potential_ev	-3.845
PM7_Electronigativity_ev	3.845
PM7_Back_Donation_Energy_ev	-1.19225
PM7_Electrophilicity_ev	1.5500131054728454
OPENEYE_Name	(3~{R},6~{S},7~{S},9~{Z},14~{R})-6-isopropyl-3,10,14-trimethyl-tricyclo[9.3.0.0^{3,7}]tetradeca-1(11),9-diene
SMILES	C1=C(C2=C(CC3(CCC(C3C1)C(C)C)C)C(CC2)C)C
Canonical_SMILES	CC([C@@H]1CC[C@]2([C@H]1CC=C(C)C1=C(C2)[C@H](C)CC1)C)C
InChI	1/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15-16,19H,6,8-12H2,1-5H3
InChI_3D	1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15-16,19H,6,8-12H2,1-5H3/b14-7-/t15-,16+,19+,20-/m1/s1
AuxInfo	1/0/N:18,19,15,16,17,8,1,6,5,9,10,7,20,3,11,13,2,4,12,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;d2;s1;s2;s4;s6;;s9;s4s8;s5;s9s12;s7s10s12;s3;s11;s14;;;s13s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.7071,1.7071,0;-.7071,.7071,0;0,2.4142,0;1,0,0;-1.5981,2.1611,0;1,2.4142,0;-1.4417,3.1488,0;3.2459,1.2071,0;2.6582,2.0161,0;-.454,3.3052,0;1.7071,.7071,0;2.6582,.3981,0;1.7071,1.7071,0;-2.3239,.0374,0;-.9069,4.9956,0;.7832,1.3244,0;3.6737,-1.3429,0;5.0397,-.9769,0;4.1737,-.4769,0;-.1913,-.4619,0;1.433,-.25,0;.8706,-.483,0;-1.7773,1.6943,0;-2.0811,2.2905,0;.8706,2.8972,0;1.433,2.6642,0;-1.941,3.175,0;-1.4678,3.6481,0;3.6175,1.5417,0;3.6175,.8725,0;2.4548,2.4729,0;3.0912,2.2661,0;.0128,3.4844,0;2.1116,1.001,0;2.4548,-.0587,0;-2.5152,.4994,0;-2.1326,-.4245,0;-2.7858,-.1539,0;-.424,5.125,0;-1.3899,4.8662,0;-1.0363,5.4786,0;.9746,.8625,0;.5919,1.7864,0;.3213,1.1331,0;3.2407,-1.0929,0;4.1067,-1.5929,0;3.4237,-1.7759,0;5.2897,-.5439,0;4.7897,-1.4099,0;5.4727,-1.2269,0;4.4237,-.0439,0;
Duplicates	ChEBI192982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192982.sdf