CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36536_s0 (11875)

Formula C₁₅H₂₈

MW 208.39

InChIKey DSIZXZISLDRGBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 44

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 6.62

logP 4.885

PSA 0

MR 69.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.9338

PM7_Total_Energy_ev -2221.54456

PM7_Electronic_Energy_ev -18103.54274

PM7_Dipole_Debye 0.18812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev 3.819

PM7_COSMO_Area_square_ang 254.19

PM7_COSMO_Volue_cubic_ang 307.96

PM7_Electron_Affinity_ev -3.819

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 14.011

PM7_Global_Hardness_ev 7.0055

PM7_Global_Softness_ev 0.14274498608236386

PM7_Chemical_Potential_ev -3.1865

PM7_Electronigativity_ev 3.1865

PM7_Back_Donation_Energy_ev -1.751375

PM7_Electrophilicity_ev 0.7247007529798016

OPENEYE_Name (3~{R},4~{a}~{S},9~{S},9~{a}~{S})-3,5,5,9-tetramethyl-1,2,3,4,4~{a},6,7,8,9,9~{a}-decahydrobenzo[7]annulene

SMILES C1CC(C2CCC(CC2C(C1)(C)C)C)C

Canonical_SMILES C[C@@H]1CC[C@@H]2[C@H](C1)C(C)(C)CCC[C@@H]2C

InChI 1/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3

InChI_3D 1S/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14+/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,3,4,2,5,6,9,10,7,8,11/E:(3,4)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;;s2;s6s7;s4s6;s3s7;s5s8;s9;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;3.0837,-1.0052,0;.436,-.9143,0;3.9567,-.5076,0;.4384,.9159,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;1.4241,-1.1362,0;1.429,1.1418,0;4.5651,2.1398,0;.6683,-2.7146,0;.6725,2.7199,0;2.8009,2.2283,0;-.3915,-.3111,0;-.391,.3116,0;3.4033,-1.3897,0;2.7608,-1.387,0;.4365,-1.4143,0;-.0516,-1.0249,0;4.4494,-.4226,0;4.1255,-.9782,0;-.0492,1.0264,0;.4381,1.4159,0;2.7682,1.3891,0;3.4119,1.3882,0;1.7691,-.2849,0;2.6549,.2527,0;4.4517,.4093,0;1.8153,-1.4476,0;5.0342,1.9668,0;4.096,2.3128,0;4.7381,2.6089,0;1.1192,-2.9305,0;.4523,-3.1655,0;.2173,-2.4986,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;2.4905,2.6202,0;3.1113,1.8363,0;3.1929,2.5387,0;

Duplicates ChEBI36536_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36536_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36536_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36536_s0.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	DSIZXZISLDRGBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	44
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	6.62
logP	4.885
PSA	0
MR	69.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.9338
PM7_Total_Energy_ev	-2221.54456
PM7_Electronic_Energy_ev	-18103.54274
PM7_Dipole_Debye	0.18812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	3.819
PM7_COSMO_Area_square_ang	254.19
PM7_COSMO_Volue_cubic_ang	307.96
PM7_Electron_Affinity_ev	-3.819
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	14.011
PM7_Global_Hardness_ev	7.0055
PM7_Global_Softness_ev	0.14274498608236386
PM7_Chemical_Potential_ev	-3.1865
PM7_Electronigativity_ev	3.1865
PM7_Back_Donation_Energy_ev	-1.751375
PM7_Electrophilicity_ev	0.7247007529798016
OPENEYE_Name	(3~{R},4~{a}~{S},9~{S},9~{a}~{S})-3,5,5,9-tetramethyl-1,2,3,4,4~{a},6,7,8,9,9~{a}-decahydrobenzo[7]annulene
SMILES	C1CC(C2CCC(CC2C(C1)(C)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@H]2[C@H](C1)C(C)(C)CCC[C@@H]2C
InChI	1/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3
InChI_3D	1S/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11-,12+,13+,14+/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,3,4,2,5,6,9,10,7,8,11/E:(3,4)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;;s2;s6s7;s4s6;s3s7;s5s8;s9;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;3.0837,-1.0052,0;.436,-.9143,0;3.9567,-.5076,0;.4384,.9159,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;1.4241,-1.1362,0;1.429,1.1418,0;4.5651,2.1398,0;.6683,-2.7146,0;.6725,2.7199,0;2.8009,2.2283,0;-.3915,-.3111,0;-.391,.3116,0;3.4033,-1.3897,0;2.7608,-1.387,0;.4365,-1.4143,0;-.0516,-1.0249,0;4.4494,-.4226,0;4.1255,-.9782,0;-.0492,1.0264,0;.4381,1.4159,0;2.7682,1.3891,0;3.4119,1.3882,0;1.7691,-.2849,0;2.6549,.2527,0;4.4517,.4093,0;1.8153,-1.4476,0;5.0342,1.9668,0;4.096,2.3128,0;4.7381,2.6089,0;1.1192,-2.9305,0;.4523,-3.1655,0;.2173,-2.4986,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;2.4905,2.6202,0;3.1113,1.8363,0;3.1929,2.5387,0;
Duplicates	ChEBI36536_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36536_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36536_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36536_s0.sdf