CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177899_s0 (94128)

Formula C₂₀H₃₂

MW 272.47

InChIKey VWGJUXMTKUTJGH-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 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 6.57

logP 6.1415

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.73671

PM7_Total_Energy_ev -2889.42633

PM7_Electronic_Energy_ev -26503.85781

PM7_Dipole_Debye 1.07867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 1.212

PM7_COSMO_Area_square_ang 303.66

PM7_COSMO_Volue_cubic_ang 393.97

PM7_Electron_Affinity_ev -1.212

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 10.368

PM7_Global_Hardness_ev 5.184

PM7_Global_Softness_ev 0.19290123456790123

PM7_Chemical_Potential_ev -3.972

PM7_Electronigativity_ev 3.972

PM7_Back_Donation_Energy_ev -1.296

PM7_Electrophilicity_ev 1.5216805555555555

OPENEYE_Name (1~{S},5~{Z},9~{R},10~{R},14~{R})-6,11,11,14-tetramethyl-2-methylene-tricyclo[7.6.0.0^{10,14}]pentadec-5-ene

SMILES C1=C(CCC2C(C(=C)CC1)CC3(C2C(CC3)(C)C)C)C

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

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

InChI_3D 1S/C20H32/c1-14-7-6-8-15(2)17-13-20(5)12-11-19(3,4)18(20)16(17)10-9-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7-/t16-,17-,18-,20-/m1/s1

AuxInfo 1/0/N:17,4,19,20,18,5,1,7,6,8,10,9,11,2,3,13,12,14,16,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;s2;s3s5;s6;;s9;;s3s11;s8s12;s13;s9s11s14;s10s14;s2;s15;s16;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;3.6631,-1.9315,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.5311,-5.1101,0;.5914,-5.4521,0;2.0554,-3.2816,0;1.4397,-2.4936,0;.5,-2.8356,0;.5349,-3.835,0;1.4962,-4.1107,0;-.0243,-4.6641,0;-1.6321,-.1428,0;3.1784,-4.593,0;-1.2831,-5.8797,0;-.7903,-4.0213,0;-.171,.4698,0;3.8341,-2.4013,0;3.9845,-1.5485,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.0262,-5.0405,0;1.652,-5.5952,0;.8106,-5.9015,0;.1673,-5.717,0;2.415,-2.9343,0;2.4384,-3.603,0;1.1183,-2.1106,0;.9145,-3.1152,0;.7059,-4.3049,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;3.3162,-4.1124,0;3.0406,-5.0737,0;3.659,-4.7309,0;-1.6305,-5.5201,0;-.9358,-6.2394,0;-1.6428,-6.2271,0;-.4689,-3.6383,0;-1.1117,-4.4043,0;-1.1734,-3.6999,0;

Duplicates ChEBI177899_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177899_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177899_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177899_s0.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	VWGJUXMTKUTJGH-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	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	6.57
logP	6.1415
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.73671
PM7_Total_Energy_ev	-2889.42633
PM7_Electronic_Energy_ev	-26503.85781
PM7_Dipole_Debye	1.07867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	1.212
PM7_COSMO_Area_square_ang	303.66
PM7_COSMO_Volue_cubic_ang	393.97
PM7_Electron_Affinity_ev	-1.212
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	10.368
PM7_Global_Hardness_ev	5.184
PM7_Global_Softness_ev	0.19290123456790123
PM7_Chemical_Potential_ev	-3.972
PM7_Electronigativity_ev	3.972
PM7_Back_Donation_Energy_ev	-1.296
PM7_Electrophilicity_ev	1.5216805555555555
OPENEYE_Name	(1~{S},5~{Z},9~{R},10~{R},14~{R})-6,11,11,14-tetramethyl-2-methylene-tricyclo[7.6.0.0^{10,14}]pentadec-5-ene
SMILES	C1=C(CCC2C(C(=C)CC1)CC3(C2C(CC3)(C)C)C)C
Canonical_SMILES	C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)[C@@H]1C(C)(C)CC[C@@]1(C2)C
InChI	1/C20H32/c1-14-7-6-8-15(2)17-13-20(5)12-11-19(3,4)18(20)16(17)10-9-14/h7,16-18H,2,6,8-13H2,1,3-5H3
InChI_3D	1S/C20H32/c1-14-7-6-8-15(2)17-13-20(5)12-11-19(3,4)18(20)16(17)10-9-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7-/t16-,17-,18-,20-/m1/s1
AuxInfo	1/0/N:17,4,19,20,18,5,1,7,6,8,10,9,11,2,3,13,12,14,16,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;s2;s3s5;s6;;s9;;s3s11;s8s12;s13;s9s11s14;s10s14;s2;s15;s16;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;3.6631,-1.9315,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.5311,-5.1101,0;.5914,-5.4521,0;2.0554,-3.2816,0;1.4397,-2.4936,0;.5,-2.8356,0;.5349,-3.835,0;1.4962,-4.1107,0;-.0243,-4.6641,0;-1.6321,-.1428,0;3.1784,-4.593,0;-1.2831,-5.8797,0;-.7903,-4.0213,0;-.171,.4698,0;3.8341,-2.4013,0;3.9845,-1.5485,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.0262,-5.0405,0;1.652,-5.5952,0;.8106,-5.9015,0;.1673,-5.717,0;2.415,-2.9343,0;2.4384,-3.603,0;1.1183,-2.1106,0;.9145,-3.1152,0;.7059,-4.3049,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;3.3162,-4.1124,0;3.0406,-5.0737,0;3.659,-4.7309,0;-1.6305,-5.5201,0;-.9358,-6.2394,0;-1.6428,-6.2271,0;-.4689,-3.6383,0;-1.1117,-4.4043,0;-1.1734,-3.6999,0;
Duplicates	ChEBI177899_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177899_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177899_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177899_s0.sdf