CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49214_s0 (14197)

Formula C₁₅H₂₄

MW 204.35

InChIKey ZJSIKVDEOWWVEH-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 0

XLogP3 0

XLogP 4.78

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.1302

PM7_Total_Energy_ev -2166.60108

PM7_Electronic_Energy_ev -16786.37111

PM7_Dipole_Debye 0.8691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev 1.377

PM7_COSMO_Area_square_ang 246.88

PM7_COSMO_Volue_cubic_ang 297.27

PM7_Electron_Affinity_ev -1.377

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -3.8335

PM7_Electronigativity_ev 3.8335

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 1.410202691680261

OPENEYE_Name (4~{a}~{S},9~{a}~{R})-3,5,5-trimethyl-9-methylene-2,4~{a},6,7,8,9~{a}-hexahydro-1~{H}-benzo[7]annulene

SMILES C1=C(CCC2C1C(CCCC2=C)(C)C)C

Canonical_SMILES CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C

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

InChI_3D 1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1

AuxInfo 1/0/N:13,4,14,15,8,6,5,7,9,1,2,3,11,10,12/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;s5;s6;s8;s1;s3s7s10;s9s10;s2;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;3.9567,-.5076,0;1.429,1.1418,0;1.654,2.1161,0;3.9596,.4979,0;.4384,.9159,0;3.0895,1.006,0;;.436,-.9143,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;4.8206,-1.0112,0;2.2065,-1.759,0;.6683,-2.7146,0;3.0816,-1.5052,0;1.2884,2.4572,0;2.1322,2.2623,0;4.1326,.967,0;4.4517,.4093,0;-.0492,1.0264,0;.4381,1.4159,0;2.7682,1.3891,0;3.4119,1.3882,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.7691,-.2849,0;2.6549,.2527,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.2526,-1.2631,0;2.5179,-1.3678,0;1.8951,-2.1502,0;2.5977,-2.0704,0;1.1192,-2.9305,0;.2173,-2.4986,0;.4523,-3.1655,0;

Duplicates ChEBI49214_s0;ChEBI49218;ChEBI49219;ChEBI49220;ChEBI49221

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49214_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49214_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49214_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	ZJSIKVDEOWWVEH-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	0
XLogP3	0
XLogP	4.78
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.1302
PM7_Total_Energy_ev	-2166.60108
PM7_Electronic_Energy_ev	-16786.37111
PM7_Dipole_Debye	0.8691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	1.377
PM7_COSMO_Area_square_ang	246.88
PM7_COSMO_Volue_cubic_ang	297.27
PM7_Electron_Affinity_ev	-1.377
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-3.8335
PM7_Electronigativity_ev	3.8335
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	1.410202691680261
OPENEYE_Name	(4~{a}~{S},9~{a}~{R})-3,5,5-trimethyl-9-methylene-2,4~{a},6,7,8,9~{a}-hexahydro-1~{H}-benzo[7]annulene
SMILES	C1=C(CCC2C1C(CCCC2=C)(C)C)C
Canonical_SMILES	CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C
InChI	1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3
InChI_3D	1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1
AuxInfo	1/0/N:13,4,14,15,8,6,5,7,9,1,2,3,11,10,12/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;s5;s6;s8;s1;s3s7s10;s9s10;s2;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;3.9567,-.5076,0;1.429,1.1418,0;1.654,2.1161,0;3.9596,.4979,0;.4384,.9159,0;3.0895,1.006,0;;.436,-.9143,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;4.8206,-1.0112,0;2.2065,-1.759,0;.6683,-2.7146,0;3.0816,-1.5052,0;1.2884,2.4572,0;2.1322,2.2623,0;4.1326,.967,0;4.4517,.4093,0;-.0492,1.0264,0;.4381,1.4159,0;2.7682,1.3891,0;3.4119,1.3882,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.7691,-.2849,0;2.6549,.2527,0;5.0724,-.5793,0;4.5688,-1.4432,0;5.2526,-1.2631,0;2.5179,-1.3678,0;1.8951,-2.1502,0;2.5977,-2.0704,0;1.1192,-2.9305,0;.2173,-2.4986,0;.4523,-3.1655,0;
Duplicates	ChEBI49214_s0;ChEBI49218;ChEBI49219;ChEBI49220;ChEBI49221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49214_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49214_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49214_s0.sdf