CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50302 (14378)

Formula C₂₀H₃₂

MW 272.47

InChIKey DTIVNEHSCKVQIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

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 7.35

logP 6.3076

PSA 0

MR 92.084

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.98887

PM7_Total_Energy_ev -2888.30158

PM7_Electronic_Energy_ev -25732.19563

PM7_Dipole_Debye 0.5953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 319.69

PM7_COSMO_Volue_cubic_ang 399.86

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 9.26

PM7_Global_Hardness_ev 4.63

PM7_Global_Softness_ev 0.2159827213822894

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -1.1575

PM7_Electrophilicity_ev 2.14715777537797

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},8~{a}~{S})-3,4,8,8~{a}-tetramethyl-4-(3-methylenepent-4-enyl)-1,2,3,4~{a},5,6-hexahydronaphthalene

SMILES C1=C(C2(CCC(C(C2CC1)(C)CCC(=C)C=C)C)C)C

Canonical_SMILES C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@]2([C@H]1CCC=C2C)C

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

InChI_3D 1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:3,4,15,16,18,17,5,7,1,8,19,9,20,10,6,2,12,11,14,13/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;s1;s7;;s9;s8;s9;s2s10s11;s11s12;s2;s12;s13;s14;s6;s14s19;s1;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;.8679,-.4978,0;5.3054,6.0949,0;5.9923,4.2166,0;4.6638,5.3279,0;5.0073,4.3888,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8676,-1.4978,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.3656,3.6217,0;3.724,2.8547,0;-.4327,-.2506,0;5.7979,6.0089,0;5.1337,6.5645,0;6.3131,4.6001,0;6.1641,3.747,0;4.1713,5.414,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;4.7492,3.3009,0;3.9821,3.9425,0;3.3405,3.1755,0;4.1075,2.5339,0;

Duplicates ChEBI50302

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50302.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	DTIVNEHSCKVQIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
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	7.35
logP	6.3076
PSA	0
MR	92.084
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.98887
PM7_Total_Energy_ev	-2888.30158
PM7_Electronic_Energy_ev	-25732.19563
PM7_Dipole_Debye	0.5953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	319.69
PM7_COSMO_Volue_cubic_ang	399.86
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	9.26
PM7_Global_Hardness_ev	4.63
PM7_Global_Softness_ev	0.2159827213822894
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-1.1575
PM7_Electrophilicity_ev	2.14715777537797
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},8~{a}~{S})-3,4,8,8~{a}-tetramethyl-4-(3-methylenepent-4-enyl)-1,2,3,4~{a},5,6-hexahydronaphthalene
SMILES	C1=C(C2(CCC(C(C2CC1)(C)CCC(=C)C=C)C)C)C
Canonical_SMILES	C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@]2([C@H]1CCC=C2C)C
InChI	1/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3
InChI_3D	1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:3,4,15,16,18,17,5,7,1,8,19,9,20,10,6,2,12,11,14,13/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;s1;s7;;s9;s8;s9;s2s10s11;s11s12;s2;s12;s13;s14;s6;s14s19;s1;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;.8679,-.4978,0;5.3054,6.0949,0;5.9923,4.2166,0;4.6638,5.3279,0;5.0073,4.3888,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8676,-1.4978,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.3656,3.6217,0;3.724,2.8547,0;-.4327,-.2506,0;5.7979,6.0089,0;5.1337,6.5645,0;6.3131,4.6001,0;6.1641,3.747,0;4.1713,5.414,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;4.7492,3.3009,0;3.9821,3.9425,0;3.3405,3.1755,0;4.1075,2.5339,0;
Duplicates	ChEBI50302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50302.sdf