CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6530_s0 (2874)

Formula C₁₅H₂₄

MW 204.35

InChIKey PDSNLYSELAIEBU-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 5.42

logP 4.415

PSA 0

MR 66.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.65819

PM7_Total_Energy_ev -2166.49791

PM7_Electronic_Energy_ev -17301.67107

PM7_Dipole_Debye 0.88761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 1.409

PM7_COSMO_Area_square_ang 236.86

PM7_COSMO_Volue_cubic_ang 291.1

PM7_Electron_Affinity_ev -1.409

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 10.849

PM7_Global_Hardness_ev 5.4245

PM7_Global_Softness_ev 0.18434878790671952

PM7_Chemical_Potential_ev -4.0155

PM7_Electronigativity_ev 4.0155

PM7_Back_Donation_Energy_ev -1.356125

PM7_Electrophilicity_ev 1.48624207300212

OPENEYE_Name (1~{S},2~{R},7~{R},9~{R})-3,3,7-trimethyl-8-methylene-tricyclo[5.4.0.0^{2,9}]undecane

SMILES C1(=C)C2CCC3C2C(CCCC13C)(C)C

Canonical_SMILES C=C1[C@@H]2CC[C@@H]3[C@@]1(C)CCCC([C@H]23)(C)C

InChI 1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3

InChI_3D 1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1

AuxInfo 1/0/N:2,14,15,13,3,4,5,7,6,1,8,9,10,12,11/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s3;s1s4;s5;s8s9;s1s6s9;s7s10;s11;s12;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5878,.809,0;-5.5403,-1.8741,0;-.809,-1.8171,0;-1.309,-2.6831,0;-5.5403,-.8741,0;-4.8332,-2.5812,0;-.309,-.9511,0;-2.175,-2.1831,0;-3.1261,-1.8741,0;-4.8332,-.167,0;-3.8332,-2.5812,0;-4.4505,-1.0909,0;-2.9672,-3.0812,0;-4.2861,-4.2716,0;-1.085,.7568,0;-.3844,1.2658,0;-5.7903,-2.3071,0;-6.0233,-1.7447,0;-1.242,-1.5671,0;-.376,-2.0671,0;-1.559,-3.1161,0;-.876,-2.9331,0;-6.0233,-1.0035,0;-5.7903,-.4411,0;-4.7038,-3.0642,0;-5.2662,-2.8312,0;-.7658,-.7477,0;-2.3784,-2.6399,0;-3.1261,-1.3741,0;-3.9886,-.8995,0;-4.9125,-1.2822,0;-4.2592,-1.5528,0;-2.7172,-2.6482,0;-3.2172,-3.5142,0;-2.5342,-3.3312,0;-3.8032,-4.401,0;-4.7691,-4.1422,0;-4.4155,-4.7545,0;

Duplicates ChEBI6530_s0;ChEBI49282;ChEBI49286

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6530_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6530_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6530_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	PDSNLYSELAIEBU-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	5.42
logP	4.415
PSA	0
MR	66.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.65819
PM7_Total_Energy_ev	-2166.49791
PM7_Electronic_Energy_ev	-17301.67107
PM7_Dipole_Debye	0.88761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	1.409
PM7_COSMO_Area_square_ang	236.86
PM7_COSMO_Volue_cubic_ang	291.1
PM7_Electron_Affinity_ev	-1.409
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	10.849
PM7_Global_Hardness_ev	5.4245
PM7_Global_Softness_ev	0.18434878790671952
PM7_Chemical_Potential_ev	-4.0155
PM7_Electronigativity_ev	4.0155
PM7_Back_Donation_Energy_ev	-1.356125
PM7_Electrophilicity_ev	1.48624207300212
OPENEYE_Name	(1~{S},2~{R},7~{R},9~{R})-3,3,7-trimethyl-8-methylene-tricyclo[5.4.0.0^{2,9}]undecane
SMILES	C1(=C)C2CCC3C2C(CCCC13C)(C)C
Canonical_SMILES	C=C1[C@@H]2CC[C@@H]3[C@@]1(C)CCCC([C@H]23)(C)C
InChI	1/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3
InChI_3D	1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1
AuxInfo	1/0/N:2,14,15,13,3,4,5,7,6,1,8,9,10,12,11/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s3;s1s4;s5;s8s9;s1s6s9;s7s10;s11;s12;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5878,.809,0;-5.5403,-1.8741,0;-.809,-1.8171,0;-1.309,-2.6831,0;-5.5403,-.8741,0;-4.8332,-2.5812,0;-.309,-.9511,0;-2.175,-2.1831,0;-3.1261,-1.8741,0;-4.8332,-.167,0;-3.8332,-2.5812,0;-4.4505,-1.0909,0;-2.9672,-3.0812,0;-4.2861,-4.2716,0;-1.085,.7568,0;-.3844,1.2658,0;-5.7903,-2.3071,0;-6.0233,-1.7447,0;-1.242,-1.5671,0;-.376,-2.0671,0;-1.559,-3.1161,0;-.876,-2.9331,0;-6.0233,-1.0035,0;-5.7903,-.4411,0;-4.7038,-3.0642,0;-5.2662,-2.8312,0;-.7658,-.7477,0;-2.3784,-2.6399,0;-3.1261,-1.3741,0;-3.9886,-.8995,0;-4.9125,-1.2822,0;-4.2592,-1.5528,0;-2.7172,-2.6482,0;-3.2172,-3.5142,0;-2.5342,-3.3312,0;-3.8032,-4.401,0;-4.7691,-4.1422,0;-4.4155,-4.7545,0;
Duplicates	ChEBI6530_s0;ChEBI49282;ChEBI49286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6530_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6530_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6530_s0.sdf