CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192983 (106455)

Formula C₂₀H₃₂

MW 272.47

InChIKey QKYMGWUTPNTJDU-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 5.68

logP 6.1415

PSA 0

MR 90.704

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.02456

PM7_Total_Energy_ev -2889.30034

PM7_Electronic_Energy_ev -26538.54187

PM7_Dipole_Debye 0.11925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev 1.572

PM7_COSMO_Area_square_ang 310.93

PM7_COSMO_Volue_cubic_ang 390.92

PM7_Electron_Affinity_ev -1.572

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 10.252

PM7_Global_Hardness_ev 5.126

PM7_Global_Softness_ev 0.19508388607101054

PM7_Chemical_Potential_ev -3.554

PM7_Electronigativity_ev 3.554

PM7_Back_Donation_Energy_ev -1.2815

PM7_Electrophilicity_ev 1.232044088958252

OPENEYE_Name (1~{S},2~{S},9~{S},10~{S})-9-isopropyl-2,6,12-trimethyl-tricyclo[8.4.0.0^{1,5}]tetradeca-5,11-diene

SMILES C1=C(CCC23C1C(CCC(=C2CCC3C)C)C(C)C)C

Canonical_SMILES CC1=C[C@H]2[C@]3(CC1)[C@@H](C)CCC3=C(CC[C@H]2C(C)C)C

InChI 1/C20H32/c1-13(2)17-8-6-15(4)18-9-7-16(5)20(18)11-10-14(3)12-19(17)20/h12-13,16-17,19H,6-11H2,1-5H3

InChI_3D 1S/C20H32/c1-13(2)17-8-6-15(4)18-9-7-16(5)20(18)11-10-14(3)12-19(17)20/h12-13,16-17,19H,6-11H2,1-5H3/t16-,17-,19+,20+/m0/s1

AuxInfo 1/0/N:18,19,15,16,17,7,8,10,5,6,9,1,20,3,4,12,13,2,11,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s3;s4;s5;s6;s7;s1;s8;s10s11;s2s9s11s12;s3;s4;s12;;;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:;2.4888,1.0151,0;-.5,.866,0;3.2219,.3349,0;2.6526,2.0016,0;0,1.7321,0;3.1472,-.6623,0;1.7651,2.4622,0;1,1.7321,0;2.3209,-1.2256,0;1,0,0;1.0527,1.7604,0;1.3653,-.9309,0;1.5,.866,0;-1.5,.866,0;4.1528,.7002,0;.21,1.2221,0;.2374,-2.6012,0;1.1598,-3.6732,0;1.2346,-2.676,0;-.25,-.433,0;2.8353,2.467,0;3.1346,1.8685,0;-.4698,1.9031,0;.0868,2.2245,0;3.6416,-.5878,0;3.3298,-1.1277,0;1.3789,2.7798,0;2.0405,2.8795,0;.9132,2.2245,0;1.4698,1.9031,0;2.6874,-1.5657,0;2.0709,-1.6586,0;1.4986,-.0374,0;.7409,2.1513,0;.8709,-1.0054,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.9701,1.1657,0;4.6182,.8829,0;4.3354,.2348,0;.4791,.8007,0;-.0592,1.6434,0;-.2114,.9529,0;.2,-3.0999,0;.2747,-2.1026,0;-.2612,-2.5639,0;1.6584,-3.7105,0;.6612,-3.6358,0;1.1225,-4.1718,0;1.7332,-2.7133,0;

Duplicates ChEBI192983

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192983.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	QKYMGWUTPNTJDU-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	5.68
logP	6.1415
PSA	0
MR	90.704
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.02456
PM7_Total_Energy_ev	-2889.30034
PM7_Electronic_Energy_ev	-26538.54187
PM7_Dipole_Debye	0.11925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	1.572
PM7_COSMO_Area_square_ang	310.93
PM7_COSMO_Volue_cubic_ang	390.92
PM7_Electron_Affinity_ev	-1.572
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	10.252
PM7_Global_Hardness_ev	5.126
PM7_Global_Softness_ev	0.19508388607101054
PM7_Chemical_Potential_ev	-3.554
PM7_Electronigativity_ev	3.554
PM7_Back_Donation_Energy_ev	-1.2815
PM7_Electrophilicity_ev	1.232044088958252
OPENEYE_Name	(1~{S},2~{S},9~{S},10~{S})-9-isopropyl-2,6,12-trimethyl-tricyclo[8.4.0.0^{1,5}]tetradeca-5,11-diene
SMILES	C1=C(CCC23C1C(CCC(=C2CCC3C)C)C(C)C)C
Canonical_SMILES	CC1=C[C@H]2[C@]3(CC1)[C@@H](C)CCC3=C(CC[C@H]2C(C)C)C
InChI	1/C20H32/c1-13(2)17-8-6-15(4)18-9-7-16(5)20(18)11-10-14(3)12-19(17)20/h12-13,16-17,19H,6-11H2,1-5H3
InChI_3D	1S/C20H32/c1-13(2)17-8-6-15(4)18-9-7-16(5)20(18)11-10-14(3)12-19(17)20/h12-13,16-17,19H,6-11H2,1-5H3/t16-,17-,19+,20+/m0/s1
AuxInfo	1/0/N:18,19,15,16,17,7,8,10,5,6,9,1,20,3,4,12,13,2,11,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s3;s4;s5;s6;s7;s1;s8;s10s11;s2s9s11s12;s3;s4;s12;;;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:;2.4888,1.0151,0;-.5,.866,0;3.2219,.3349,0;2.6526,2.0016,0;0,1.7321,0;3.1472,-.6623,0;1.7651,2.4622,0;1,1.7321,0;2.3209,-1.2256,0;1,0,0;1.0527,1.7604,0;1.3653,-.9309,0;1.5,.866,0;-1.5,.866,0;4.1528,.7002,0;.21,1.2221,0;.2374,-2.6012,0;1.1598,-3.6732,0;1.2346,-2.676,0;-.25,-.433,0;2.8353,2.467,0;3.1346,1.8685,0;-.4698,1.9031,0;.0868,2.2245,0;3.6416,-.5878,0;3.3298,-1.1277,0;1.3789,2.7798,0;2.0405,2.8795,0;.9132,2.2245,0;1.4698,1.9031,0;2.6874,-1.5657,0;2.0709,-1.6586,0;1.4986,-.0374,0;.7409,2.1513,0;.8709,-1.0054,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.9701,1.1657,0;4.6182,.8829,0;4.3354,.2348,0;.4791,.8007,0;-.0592,1.6434,0;-.2114,.9529,0;.2,-3.0999,0;.2747,-2.1026,0;-.2612,-2.5639,0;1.6584,-3.7105,0;.6612,-3.6358,0;1.1225,-4.1718,0;1.7332,-2.7133,0;
Duplicates	ChEBI192983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192983.sdf