CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180494 (96316)

Formula C₁₅H₂₄

MW 204.35

InChIKey UPQOJPOSKCDZFM-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 0

Unbranched_Chain 1

Chiral_Centers 2

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 5.39

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.19

PM7_Total_Energy_ev -2166.74903

PM7_Electronic_Energy_ev -16651.72512

PM7_Dipole_Debye 1.7089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 249.55

PM7_COSMO_Volue_cubic_ang 296.97

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -4.0865

PM7_Electronigativity_ev 4.0865

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 1.819313895849221

OPENEYE_Name (9~{R},9~{a}~{S})-5,5,9-trimethyl-3-methylene-2,6,7,8,9,9~{a}-hexahydro-1~{H}-benzo[7]annulene

SMILES C1=C2C(CCC1=C)C(CCCC2(C)C)C

Canonical_SMILES C=C1CC[C@@H]2C(=C1)C(C)(C)CCC[C@H]2C

InChI 1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,12-13H,1,5-9H2,2-4H3

InChI_3D 1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,12-13H,1,5-9H2,2-4H3/t12-,13+/m1/s1

AuxInfo 1/0/N:4,13,14,15,7,8,5,6,9,1,3,11,10,2,12/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;;s7;s7;s2s6;s8s10;s2s9;s11;s12;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.0837,-1.0052,0;2.2192,-.5026,0;3.9567,-.5076,0;4.8206,-1.0112,0;3.9596,.4979,0;3.0895,1.006,0;;.4384,.9159,0;.436,-.9143,0;2.222,.5029,0;1.429,1.1418,0;1.4241,-1.1362,0;.6725,2.7199,0;2.7933,-2.226,0;.6683,-2.7146,0;3.0816,-1.5052,0;5.2547,-.7631,0;4.8185,-1.5112,0;4.1326,.967,0;4.4517,.4093,0;2.7682,1.3891,0;3.4119,1.3882,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.7707,.2877,0;1.821,1.4522,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;3.1047,-1.8348,0;2.4819,-2.6172,0;3.1845,-2.5374,0;1.1192,-2.9305,0;.2173,-2.4986,0;.4523,-3.1655,0;

Duplicates ChEBI180494

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180494.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180494.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180494.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	UPQOJPOSKCDZFM-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	0
Unbranched_Chain	1
Chiral_Centers	2
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	5.39
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.19
PM7_Total_Energy_ev	-2166.74903
PM7_Electronic_Energy_ev	-16651.72512
PM7_Dipole_Debye	1.7089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	249.55
PM7_COSMO_Volue_cubic_ang	296.97
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-4.0865
PM7_Electronigativity_ev	4.0865
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	1.819313895849221
OPENEYE_Name	(9~{R},9~{a}~{S})-5,5,9-trimethyl-3-methylene-2,6,7,8,9,9~{a}-hexahydro-1~{H}-benzo[7]annulene
SMILES	C1=C2C(CCC1=C)C(CCCC2(C)C)C
Canonical_SMILES	C=C1CC[C@@H]2C(=C1)C(C)(C)CCC[C@H]2C
InChI	1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,12-13H,1,5-9H2,2-4H3
InChI_3D	1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,12-13H,1,5-9H2,2-4H3/t12-,13+/m1/s1
AuxInfo	1/0/N:4,13,14,15,7,8,5,6,9,1,3,11,10,2,12/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;;s7;s7;s2s6;s8s10;s2s9;s11;s12;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.0837,-1.0052,0;2.2192,-.5026,0;3.9567,-.5076,0;4.8206,-1.0112,0;3.9596,.4979,0;3.0895,1.006,0;;.4384,.9159,0;.436,-.9143,0;2.222,.5029,0;1.429,1.1418,0;1.4241,-1.1362,0;.6725,2.7199,0;2.7933,-2.226,0;.6683,-2.7146,0;3.0816,-1.5052,0;5.2547,-.7631,0;4.8185,-1.5112,0;4.1326,.967,0;4.4517,.4093,0;2.7682,1.3891,0;3.4119,1.3882,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.7707,.2877,0;1.821,1.4522,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;3.1047,-1.8348,0;2.4819,-2.6172,0;3.1845,-2.5374,0;1.1192,-2.9305,0;.2173,-2.4986,0;.4523,-3.1655,0;
Duplicates	ChEBI180494
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180494.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180494.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180494.sdf