CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192748_s0 (106300)

Formula C₂₀H₃₂

MW 272.47

InChIKey XZXQKVKQRPCDPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

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 6.63

logP 5.6872

PSA 0

MR 88.804

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.69068

PM7_Total_Energy_ev -2888.97717

PM7_Electronic_Energy_ev -27222.59136

PM7_Dipole_Debye 0.27355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev 1.425

PM7_COSMO_Area_square_ang 294.06

PM7_COSMO_Volue_cubic_ang 381.57

PM7_Electron_Affinity_ev -1.425

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 10.361

PM7_Global_Hardness_ev 5.1805

PM7_Global_Softness_ev 0.19303156066016794

PM7_Chemical_Potential_ev -3.7555

PM7_Electronigativity_ev 3.7555

PM7_Back_Donation_Energy_ev -1.295125

PM7_Electrophilicity_ev 1.3612373564327767

OPENEYE_Name (1~{R},4~{R},5~{S},9~{S},10~{S},11~{S},14~{R})-11-isopropyl-4,6,14-trimethyl-tetracyclo[8.4.0.0^{1,5}.0^{4,9}]tetradec-6-ene

SMILES C1=C(C2C34CCC2(C(C1)C3C(CCC4C)C(C)C)C)C

Canonical_SMILES CC([C@@H]1CC[C@H]([C@@]23[C@@H]1[C@@H]1CC=C([C@H]3[C@]1(C)CC2)C)C)C

InChI 1/C20H32/c1-12(2)15-8-7-14(4)20-11-10-19(5)16(17(15)20)9-6-13(3)18(19)20/h6,12,14-18H,7-11H2,1-5H3

InChI_3D 1S/C20H32/c1-12(2)15-8-7-14(4)20-11-10-19(5)16(17(15)20)9-6-13(3)18(19)20/h6,12,14-18H,7-11H2,1-5H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,15,16,17,1,5,4,3,7,6,20,2,12,11,9,10,8,14,13/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;s2;s3;s9;s4s10;s5;s6s8s10s12;s7s8s9;s2;s12;s14;;;s11s18s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,.866,0;2.2872,2.891,0;-.5181,4.6722,0;-1.3271,4.0844,0;.5,.1932,0;1.309,.781,0;0,1.7321,0;1.309,2.6831,0;.5,3.2709,0;.3955,4.2654,0;-1.2226,3.0898,0;-.309,.781,0;1,1.7321,0;-2.25,.866,0;-1.4645,2.1195,0;2.75,1.732,0;1.7891,5.7215,0;1.0608,6.9337,0;.8188,5.9634,0;-.25,-.433,0;2.0999,3.3546,0;2.7112,3.156,0;-.8777,5.0195,0;-.2385,5.0867,0;-1.8077,3.9465,0;-1.5463,4.5338,0;.8346,-.1784,0;.1654,-.1784,0;1.7658,.9844,0;1.559,.348,0;-.25,2.1651,0;1.413,3.1722,0;.0955,2.977,0;.8943,4.2305,0;-1.7213,3.1247,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-.9793,1.9986,0;-1.9496,2.2405,0;-1.5854,1.6344,0;2.75,2.232,0;2.75,1.232,0;3.25,1.732,0;1.9101,6.2067,0;1.6682,5.2364,0;2.2743,5.6005,0;.5756,7.0547,0;1.5459,6.8128,0;1.1817,7.4189,0;.3337,6.0844,0;

Duplicates ChEBI192748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192748_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192748_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192748_s0.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	XZXQKVKQRPCDPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
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	6.63
logP	5.6872
PSA	0
MR	88.804
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.69068
PM7_Total_Energy_ev	-2888.97717
PM7_Electronic_Energy_ev	-27222.59136
PM7_Dipole_Debye	0.27355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	1.425
PM7_COSMO_Area_square_ang	294.06
PM7_COSMO_Volue_cubic_ang	381.57
PM7_Electron_Affinity_ev	-1.425
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	10.361
PM7_Global_Hardness_ev	5.1805
PM7_Global_Softness_ev	0.19303156066016794
PM7_Chemical_Potential_ev	-3.7555
PM7_Electronigativity_ev	3.7555
PM7_Back_Donation_Energy_ev	-1.295125
PM7_Electrophilicity_ev	1.3612373564327767
OPENEYE_Name	(1~{R},4~{R},5~{S},9~{S},10~{S},11~{S},14~{R})-11-isopropyl-4,6,14-trimethyl-tetracyclo[8.4.0.0^{1,5}.0^{4,9}]tetradec-6-ene
SMILES	C1=C(C2C34CCC2(C(C1)C3C(CCC4C)C(C)C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@H]([C@@]23[C@@H]1[C@@H]1CC=C([C@H]3[C@]1(C)CC2)C)C)C
InChI	1/C20H32/c1-12(2)15-8-7-14(4)20-11-10-19(5)16(17(15)20)9-6-13(3)18(19)20/h6,12,14-18H,7-11H2,1-5H3
InChI_3D	1S/C20H32/c1-12(2)15-8-7-14(4)20-11-10-19(5)16(17(15)20)9-6-13(3)18(19)20/h6,12,14-18H,7-11H2,1-5H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,15,16,17,1,5,4,3,7,6,20,2,12,11,9,10,8,14,13/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;s2;s3;s9;s4s10;s5;s6s8s10s12;s7s8s9;s2;s12;s14;;;s11s18s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,.866,0;2.2872,2.891,0;-.5181,4.6722,0;-1.3271,4.0844,0;.5,.1932,0;1.309,.781,0;0,1.7321,0;1.309,2.6831,0;.5,3.2709,0;.3955,4.2654,0;-1.2226,3.0898,0;-.309,.781,0;1,1.7321,0;-2.25,.866,0;-1.4645,2.1195,0;2.75,1.732,0;1.7891,5.7215,0;1.0608,6.9337,0;.8188,5.9634,0;-.25,-.433,0;2.0999,3.3546,0;2.7112,3.156,0;-.8777,5.0195,0;-.2385,5.0867,0;-1.8077,3.9465,0;-1.5463,4.5338,0;.8346,-.1784,0;.1654,-.1784,0;1.7658,.9844,0;1.559,.348,0;-.25,2.1651,0;1.413,3.1722,0;.0955,2.977,0;.8943,4.2305,0;-1.7213,3.1247,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-.9793,1.9986,0;-1.9496,2.2405,0;-1.5854,1.6344,0;2.75,2.232,0;2.75,1.232,0;3.25,1.732,0;1.9101,6.2067,0;1.6682,5.2364,0;2.2743,5.6005,0;.5756,7.0547,0;1.5459,6.8128,0;1.1817,7.4189,0;.3337,6.0844,0;
Duplicates	ChEBI192748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192748_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192748_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192748_s0.sdf