CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17251 (6257)

Formula C₁₅H₂₄

MW 204.35

InChIKey YGIVIHRLDOVJLL-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 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 5.15

logP 4.415

PSA 0

MR 66.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.00961

PM7_Total_Energy_ev -2167.45496

PM7_Electronic_Energy_ev -16938.90866

PM7_Dipole_Debye 0.50498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev 1.41

PM7_COSMO_Area_square_ang 244.09

PM7_COSMO_Volue_cubic_ang 289.69

PM7_Electron_Affinity_ev -1.41

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 10.551

PM7_Global_Hardness_ev 5.2755

PM7_Global_Softness_ev 0.18955549237039143

PM7_Chemical_Potential_ev -3.8655

PM7_Electronigativity_ev 3.8655

PM7_Back_Donation_Energy_ev -1.318875

PM7_Electrophilicity_ev 1.4161776371907877

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S})-2,6,10,10-tetramethyltricyclo[6.3.0.0^{1,5}]undec-6-ene

SMILES C1=C(C2CCC(C23C1CC(C3)(C)C)C)C

Canonical_SMILES CC1=C[C@H]2[C@@]3([C@H]1CC[C@H]3C)CC(C2)(C)C

InChI 1/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3

InChI_3D 1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1

AuxInfo 1/0/N:12,13,14,15,4,3,1,5,6,2,9,7,8,11,10/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1s5;s2s3;s4;s6s7s8s9;s5s6;s2;s9;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8167,-2.4987,0;.8132,-2.4987,0;-.3061,-.9568,0;;2.9445,-.9619,0;1.6339,.0015,0;2.1278,-1.5483,0;.5093,-1.5437,0;1.0046,.0045,0;1.3177,-.9528,0;2.6391,-.004,0;.223,-3.3059,0;.8154,1.7442,0;2.4657,1.7374,0;4.3528,.3504,0;2.1102,-2.9035,0;-.5542,-1.3909,0;-.7638,-.7555,0;-.4895,.1017,0;.05,.4975,0;3.4024,-.7611,0;3.1921,-1.3963,0;1.1454,.1082,0;1.6889,.4985,0;2.5312,-1.8438,0;.1046,-1.8373,0;1.4934,.1098,0;.6266,-3.601,0;-.1807,-3.0108,0;-.0722,-3.7095,0;.3183,1.6902,0;1.3124,1.7983,0;.7613,2.2413,0;1.9682,1.6879,0;2.9633,1.7869,0;2.4162,2.2349,0;4.2516,.8401,0;4.4541,-.1392,0;4.8425,.4517,0;

Duplicates ChEBI17251

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17251.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YGIVIHRLDOVJLL-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	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	5.15
logP	4.415
PSA	0
MR	66.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.00961
PM7_Total_Energy_ev	-2167.45496
PM7_Electronic_Energy_ev	-16938.90866
PM7_Dipole_Debye	0.50498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	1.41
PM7_COSMO_Area_square_ang	244.09
PM7_COSMO_Volue_cubic_ang	289.69
PM7_Electron_Affinity_ev	-1.41
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	10.551
PM7_Global_Hardness_ev	5.2755
PM7_Global_Softness_ev	0.18955549237039143
PM7_Chemical_Potential_ev	-3.8655
PM7_Electronigativity_ev	3.8655
PM7_Back_Donation_Energy_ev	-1.318875
PM7_Electrophilicity_ev	1.4161776371907877
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S})-2,6,10,10-tetramethyltricyclo[6.3.0.0^{1,5}]undec-6-ene
SMILES	C1=C(C2CCC(C23C1CC(C3)(C)C)C)C
Canonical_SMILES	CC1=C[C@H]2[C@@]3([C@H]1CC[C@H]3C)CC(C2)(C)C
InChI	1/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3
InChI_3D	1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1
AuxInfo	1/0/N:12,13,14,15,4,3,1,5,6,2,9,7,8,11,10/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1s5;s2s3;s4;s6s7s8s9;s5s6;s2;s9;s11;s11;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8167,-2.4987,0;.8132,-2.4987,0;-.3061,-.9568,0;;2.9445,-.9619,0;1.6339,.0015,0;2.1278,-1.5483,0;.5093,-1.5437,0;1.0046,.0045,0;1.3177,-.9528,0;2.6391,-.004,0;.223,-3.3059,0;.8154,1.7442,0;2.4657,1.7374,0;4.3528,.3504,0;2.1102,-2.9035,0;-.5542,-1.3909,0;-.7638,-.7555,0;-.4895,.1017,0;.05,.4975,0;3.4024,-.7611,0;3.1921,-1.3963,0;1.1454,.1082,0;1.6889,.4985,0;2.5312,-1.8438,0;.1046,-1.8373,0;1.4934,.1098,0;.6266,-3.601,0;-.1807,-3.0108,0;-.0722,-3.7095,0;.3183,1.6902,0;1.3124,1.7983,0;.7613,2.2413,0;1.9682,1.6879,0;2.9633,1.7869,0;2.4162,2.2349,0;4.2516,.8401,0;4.4541,-.1392,0;4.8425,.4517,0;
Duplicates	ChEBI17251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17251.sdf