CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10363 (4719)

Formula C₁₅H₂₄

MW 204.35

InChIKey FSRZGYRCMPZNJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

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 5.01

logP 4.2709

PSA 0

MR 67.143

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.69285

PM7_Total_Energy_ev -2166.28344

PM7_Electronic_Energy_ev -16473.6879

PM7_Dipole_Debye 1.03032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev 1.224

PM7_COSMO_Area_square_ang 254.46

PM7_COSMO_Volue_cubic_ang 297.7

PM7_Electron_Affinity_ev -1.224

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 10.698

PM7_Global_Hardness_ev 5.349

PM7_Global_Softness_ev 0.1869508319312021

PM7_Chemical_Potential_ev -4.125

PM7_Electronigativity_ev 4.125

PM7_Back_Donation_Energy_ev -1.33725

PM7_Electrophilicity_ev 1.5905426247896803

OPENEYE_Name (1~{R},5~{S},6~{R},7~{S},10~{R})-7-isopropyl-10-methyl-4-methylene-tricyclo[4.4.0.0^{1,5}]decane

SMILES C1(=C)CCC23C1C2C(CCC3C)C(C)C

Canonical_SMILES CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=C)CC3)C)C

InChI 1/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3

InChI_3D 1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,2,12,6,5,3,4,15,1,10,9,7,8,11/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s1;s7;s5s8;s6;s4s7s8s10;s10;;;s9s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.5878,-.809,0;-.309,.9511,0;.5,1.5388,0;3.2653,1.3669,0;2.5962,2.11,0;1,0,0;1.9781,.2079,0;2.9563,.4158,0;1.618,1.9021,0;1.309,.9511,0;1.557,3.651,0;4.5501,-.818,0;5.6795,.0331,0;4.6893,.1723,0;-.3844,-1.2658,0;-1.085,-.7568,0;-.7658,.7477,0;-.559,1.3841,0;.1654,1.9104,0;.8346,1.9104,0;3.5731,1.7609,0;3.7068,1.1321,0;2.4089,2.5736,0;3.0202,2.375,0;1.0523,-.4973,0;2.0821,-.2812,0;2.9737,-.0839,0;1.1229,1.9717,0;2.0567,3.6685,0;1.0573,3.6336,0;1.5395,4.1507,0;5.0452,-.8876,0;4.055,-.7484,0;4.4805,-1.3131,0;5.7491,.5282,0;6.1747,-.0365,0;5.6099,-.462,0;4.7589,.6674,0;

Duplicates ChEBI10363;ChEBI192986_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10363.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	FSRZGYRCMPZNJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
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	5.01
logP	4.2709
PSA	0
MR	67.143
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.69285
PM7_Total_Energy_ev	-2166.28344
PM7_Electronic_Energy_ev	-16473.6879
PM7_Dipole_Debye	1.03032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	1.224
PM7_COSMO_Area_square_ang	254.46
PM7_COSMO_Volue_cubic_ang	297.7
PM7_Electron_Affinity_ev	-1.224
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	10.698
PM7_Global_Hardness_ev	5.349
PM7_Global_Softness_ev	0.1869508319312021
PM7_Chemical_Potential_ev	-4.125
PM7_Electronigativity_ev	4.125
PM7_Back_Donation_Energy_ev	-1.33725
PM7_Electrophilicity_ev	1.5905426247896803
OPENEYE_Name	(1~{R},5~{S},6~{R},7~{S},10~{R})-7-isopropyl-10-methyl-4-methylene-tricyclo[4.4.0.0^{1,5}]decane
SMILES	C1(=C)CCC23C1C2C(CCC3C)C(C)C
Canonical_SMILES	CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=C)CC3)C)C
InChI	1/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3
InChI_3D	1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,2,12,6,5,3,4,15,1,10,9,7,8,11/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s1;s7;s5s8;s6;s4s7s8s10;s10;;;s9s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.5878,-.809,0;-.309,.9511,0;.5,1.5388,0;3.2653,1.3669,0;2.5962,2.11,0;1,0,0;1.9781,.2079,0;2.9563,.4158,0;1.618,1.9021,0;1.309,.9511,0;1.557,3.651,0;4.5501,-.818,0;5.6795,.0331,0;4.6893,.1723,0;-.3844,-1.2658,0;-1.085,-.7568,0;-.7658,.7477,0;-.559,1.3841,0;.1654,1.9104,0;.8346,1.9104,0;3.5731,1.7609,0;3.7068,1.1321,0;2.4089,2.5736,0;3.0202,2.375,0;1.0523,-.4973,0;2.0821,-.2812,0;2.9737,-.0839,0;1.1229,1.9717,0;2.0567,3.6685,0;1.0573,3.6336,0;1.5395,4.1507,0;5.0452,-.8876,0;4.055,-.7484,0;4.4805,-1.3131,0;5.7491,.5282,0;6.1747,-.0365,0;5.6099,-.462,0;4.7589,.6674,0;
Duplicates	ChEBI10363;ChEBI192986_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10363.sdf