CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10440 (4737)

Formula C₁₅H₂₄

MW 204.35

InChIKey PGBNIHXXFQBCPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.84

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.2835

PM7_Total_Energy_ev -2166.28696

PM7_Electronic_Energy_ev -16012.11878

PM7_Dipole_Debye 1.0695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 1.254

PM7_COSMO_Area_square_ang 264.38

PM7_COSMO_Volue_cubic_ang 304.34

PM7_Electron_Affinity_ev -1.254

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 10.49

PM7_Global_Hardness_ev 5.245

PM7_Global_Softness_ev 0.19065776930409914

PM7_Chemical_Potential_ev -3.991

PM7_Electronigativity_ev 3.991

PM7_Back_Donation_Energy_ev -1.31125

PM7_Electrophilicity_ev 1.5184061963775024

OPENEYE_Name (1~{S},2~{R},4~{R})-2-methyl-3-methylene-2-(4-methylpent-3-enyl)norbornane

SMILES C1(=C)C2CCC(C2)C1(C)CCC=C(C)C

Canonical_SMILES CC(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)C

InChI 1/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3

InChI_3D 1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1

AuxInfo 1/0/N:11,12,2,13,14,3,5,6,15,7,4,1,8,9,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s1s5s7;s6s7;s1s9;s4;s4;s10;s3;s10s14;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:1.7572,0,0;2.6243,-.4981,0;4.7106,.4912,0;5.0508,-.4491,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;6.0352,-.6247,0;4.4065,-1.2139,0;2.3622,2.6601,0;3.7261,.6668,0;2.7417,.8424,0;3.0568,-.2471,0;2.6254,-.9981,0;5.0327,.8736,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;6.123,-.1325,0;5.9474,-1.1169,0;6.5275,-.7125,0;4.0241,-.8918,0;4.7889,-1.536,0;4.0843,-1.5963,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.6383,.1746,0;3.8139,1.1591,0;2.8295,1.3346,0;2.6539,.3502,0;

Duplicates ChEBI10440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10440.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	PGBNIHXXFQBCPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.84
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.2835
PM7_Total_Energy_ev	-2166.28696
PM7_Electronic_Energy_ev	-16012.11878
PM7_Dipole_Debye	1.0695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	1.254
PM7_COSMO_Area_square_ang	264.38
PM7_COSMO_Volue_cubic_ang	304.34
PM7_Electron_Affinity_ev	-1.254
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	10.49
PM7_Global_Hardness_ev	5.245
PM7_Global_Softness_ev	0.19065776930409914
PM7_Chemical_Potential_ev	-3.991
PM7_Electronigativity_ev	3.991
PM7_Back_Donation_Energy_ev	-1.31125
PM7_Electrophilicity_ev	1.5184061963775024
OPENEYE_Name	(1~{S},2~{R},4~{R})-2-methyl-3-methylene-2-(4-methylpent-3-enyl)norbornane
SMILES	C1(=C)C2CCC(C2)C1(C)CCC=C(C)C
Canonical_SMILES	CC(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)C
InChI	1/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3
InChI_3D	1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1
AuxInfo	1/0/N:11,12,2,13,14,3,5,6,15,7,4,1,8,9,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s1s5s7;s6s7;s1s9;s4;s4;s10;s3;s10s14;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:1.7572,0,0;2.6243,-.4981,0;4.7106,.4912,0;5.0508,-.4491,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;6.0352,-.6247,0;4.4065,-1.2139,0;2.3622,2.6601,0;3.7261,.6668,0;2.7417,.8424,0;3.0568,-.2471,0;2.6254,-.9981,0;5.0327,.8736,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;6.123,-.1325,0;5.9474,-1.1169,0;6.5275,-.7125,0;4.0241,-.8918,0;4.7889,-1.536,0;4.0843,-1.5963,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.6383,.1746,0;3.8139,1.1591,0;2.8295,1.3346,0;2.6539,.3502,0;
Duplicates	ChEBI10440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10440.sdf