CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177888_s0 (94125)

Formula C₂₀H₃₂

MW 272.47

InChIKey IYERWQNZLUNKRO-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 3

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 5.89

logP 6.2856

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.44236

PM7_Total_Energy_ev -2889.7252

PM7_Electronic_Energy_ev -26424.41864

PM7_Dipole_Debye 0.63273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev 1.356

PM7_COSMO_Area_square_ang 301.46

PM7_COSMO_Volue_cubic_ang 389.57

PM7_Electron_Affinity_ev -1.356

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 10.072

PM7_Global_Hardness_ev 5.036

PM7_Global_Softness_ev 0.19857029388403494

PM7_Chemical_Potential_ev -3.68

PM7_Electronigativity_ev 3.68

PM7_Back_Donation_Energy_ev -1.259

PM7_Electrophilicity_ev 1.3445591739475775

OPENEYE_Name (1~{Z},5~{Z},9~{S},10~{R},14~{R})-2,6,11,11,14-pentamethyltricyclo[7.6.0.0^{10,14}]pentadeca-1,5-diene

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

Canonical_SMILES C/C/1=C/CC/C(=C/2[C@@H](CC1)[C@@H]1C(C)(C)CC[C@@]1(C2)C)/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,6,8-13H2,1-5H3

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,6,8-13H2,1-5H3/b14-7-,17-15-/t16-,18-,20-/m1/s1

AuxInfo 1/0/N:16,17,19,20,18,5,1,8,7,9,11,10,6,3,4,12,2,13,15,14/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;s3;s4s5;s7;;s10;s2s9;s12;s6s10s13;s11s13;s3;s4;s14;s15;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1.4397,2.4936,0;-.766,.6428,0;1.9397,1.6276,0;1,0,0;2.0554,3.2816,0;-.9397,1.6276,0;1.766,.6428,0;-.4397,2.4936,0;1.5311,5.1101,0;.5914,5.4521,0;.5,2.8356,0;.5349,3.835,0;1.4962,4.1107,0;-.0243,4.6641,0;-1.6321,.1428,0;3.6631,1.9315,0;3.1784,4.593,0;-.7903,4.0213,0;-1.2831,5.8797,0;-.171,-.4698,0;1.4177,-.2748,0;.8566,-.479,0;2.4384,3.603,0;2.415,2.9343,0;-1.3865,1.4032,0;-1.2828,1.9913,0;2.2627,.7008,0;1.9641,.1837,0;-.9262,2.6089,0;-.4688,2.9928,0;1.652,5.5952,0;2.0262,5.0405,0;.1673,5.717,0;.8106,5.9015,0;.5,2.3356,0;.9289,3.5272,0;-1.8821,.5758,0;-1.3821,-.2902,0;-2.0651,-.1072,0;3.5763,2.4239,0;3.7499,1.4391,0;4.1555,2.0183,0;3.0405,5.0737,0;3.3162,4.1124,0;3.659,4.7309,0;-1.1117,4.4043,0;-.4689,3.6383,0;-1.1734,3.6999,0;-1.6305,5.5201,0;-.9358,6.2394,0;-1.6428,6.2271,0;

Duplicates ChEBI177888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177888_s0.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	IYERWQNZLUNKRO-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	3
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	5.89
logP	6.2856
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.44236
PM7_Total_Energy_ev	-2889.7252
PM7_Electronic_Energy_ev	-26424.41864
PM7_Dipole_Debye	0.63273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	1.356
PM7_COSMO_Area_square_ang	301.46
PM7_COSMO_Volue_cubic_ang	389.57
PM7_Electron_Affinity_ev	-1.356
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	10.072
PM7_Global_Hardness_ev	5.036
PM7_Global_Softness_ev	0.19857029388403494
PM7_Chemical_Potential_ev	-3.68
PM7_Electronigativity_ev	3.68
PM7_Back_Donation_Energy_ev	-1.259
PM7_Electrophilicity_ev	1.3445591739475775
OPENEYE_Name	(1~{Z},5~{Z},9~{S},10~{R},14~{R})-2,6,11,11,14-pentamethyltricyclo[7.6.0.0^{10,14}]pentadeca-1,5-diene
SMILES	C1=C(CCC2C(=C(CC1)C)CC3(C2C(CC3)(C)C)C)C
Canonical_SMILES	C/C/1=C/CC/C(=C/2[C@@H](CC1)[C@@H]1C(C)(C)CC[C@@]1(C2)C)/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,6,8-13H2,1-5H3
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,6,8-13H2,1-5H3/b14-7-,17-15-/t16-,18-,20-/m1/s1
AuxInfo	1/0/N:16,17,19,20,18,5,1,8,7,9,11,10,6,3,4,12,2,13,15,14/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;s3;s4s5;s7;;s10;s2s9;s12;s6s10s13;s11s13;s3;s4;s14;s15;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1.4397,2.4936,0;-.766,.6428,0;1.9397,1.6276,0;1,0,0;2.0554,3.2816,0;-.9397,1.6276,0;1.766,.6428,0;-.4397,2.4936,0;1.5311,5.1101,0;.5914,5.4521,0;.5,2.8356,0;.5349,3.835,0;1.4962,4.1107,0;-.0243,4.6641,0;-1.6321,.1428,0;3.6631,1.9315,0;3.1784,4.593,0;-.7903,4.0213,0;-1.2831,5.8797,0;-.171,-.4698,0;1.4177,-.2748,0;.8566,-.479,0;2.4384,3.603,0;2.415,2.9343,0;-1.3865,1.4032,0;-1.2828,1.9913,0;2.2627,.7008,0;1.9641,.1837,0;-.9262,2.6089,0;-.4688,2.9928,0;1.652,5.5952,0;2.0262,5.0405,0;.1673,5.717,0;.8106,5.9015,0;.5,2.3356,0;.9289,3.5272,0;-1.8821,.5758,0;-1.3821,-.2902,0;-2.0651,-.1072,0;3.5763,2.4239,0;3.7499,1.4391,0;4.1555,2.0183,0;3.0405,5.0737,0;3.3162,4.1124,0;3.659,4.7309,0;-1.1117,4.4043,0;-.4689,3.6383,0;-1.1734,3.6999,0;-1.6305,5.5201,0;-.9358,6.2394,0;-1.6428,6.2271,0;
Duplicates	ChEBI177888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177888_s0.sdf