CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192742 (106296)

Formula C₁₅H₂₄

MW 204.35

InChIKey YZTNUNFLAAHBMK-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 5.32

logP 4.415

PSA 0

MR 66.883

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.32819

PM7_Total_Energy_ev -2167.2785

PM7_Electronic_Energy_ev -17062.68631

PM7_Dipole_Debye 0.74567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 241.85

PM7_COSMO_Volue_cubic_ang 293.4

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 10.91

PM7_Global_Hardness_ev 5.455

PM7_Global_Softness_ev 0.18331805682859761

PM7_Chemical_Potential_ev -4.087

PM7_Electronigativity_ev 4.087

PM7_Back_Donation_Energy_ev -1.36375

PM7_Electrophilicity_ev 1.5310329055912006

OPENEYE_Name (3~{a}~{S},3~{b}~{S},6~{a}~{S},7~{a}~{S})-4,4,6~{a}-trimethyl-3-methylene-1,2,3~{a},3~{b},5,6,7,7~{a}-octahydrocyclopenta[a]pentalene

SMILES C1(=C)CCC2C1C3C(C2)(CCC3(C)C)C

Canonical_SMILES C=C1CC[C@@H]2[C@H]1[C@H]1C(C)(C)CC[C@]1(C2)C

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

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

AuxInfo 1/0/N:2,14,15,13,3,4,6,5,7,1,9,8,10,12,11/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s1;s4s7s8;s8;s5s7s10;s6s10;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:-.8135,-.5882,0;-.8158,-1.5882,0;;-.308,.9554,0;-3.9337,.9598,0;-4.2462,.0098,0;-2.1261,1.55,0;-1.6243,.0038,0;-1.3119,.9579,0;-2.628,.0038,0;-2.9336,.9561,0;-3.4392,-.5809,0;-3.4761,2.6199,0;-2.7728,-1.3265,0;-4.6149,-1.8772,0;-.3834,-1.8392,0;-1.2494,-1.8372,0;.4572,.2023,0;.249,-.4336,0;-.3591,1.4528,0;.1813,1.0582,0;-4.4224,1.0655,0;-3.8796,1.4569,0;-4.4977,-.4223,0;-4.7022,.2148,0;-2.4621,1.9203,0;-1.7921,1.9221,0;-1.7794,-.4715,0;-1.019,.5527,0;-3.103,.1601,0;-3.9515,2.4649,0;-3.0008,2.7749,0;-3.6312,3.0952,0;-2.4,-.9933,0;-3.1456,-1.6597,0;-2.4396,-1.6993,0;-4.9852,-1.5412,0;-4.2445,-2.2131,0;-4.9508,-2.2475,0;

Duplicates ChEBI192742

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192742.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YZTNUNFLAAHBMK-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	5.32
logP	4.415
PSA	0
MR	66.883
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.32819
PM7_Total_Energy_ev	-2167.2785
PM7_Electronic_Energy_ev	-17062.68631
PM7_Dipole_Debye	0.74567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	241.85
PM7_COSMO_Volue_cubic_ang	293.4
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	10.91
PM7_Global_Hardness_ev	5.455
PM7_Global_Softness_ev	0.18331805682859761
PM7_Chemical_Potential_ev	-4.087
PM7_Electronigativity_ev	4.087
PM7_Back_Donation_Energy_ev	-1.36375
PM7_Electrophilicity_ev	1.5310329055912006
OPENEYE_Name	(3~{a}~{S},3~{b}~{S},6~{a}~{S},7~{a}~{S})-4,4,6~{a}-trimethyl-3-methylene-1,2,3~{a},3~{b},5,6,7,7~{a}-octahydrocyclopenta[a]pentalene
SMILES	C1(=C)CCC2C1C3C(C2)(CCC3(C)C)C
Canonical_SMILES	C=C1CC[C@@H]2[C@H]1[C@H]1C(C)(C)CC[C@]1(C2)C
InChI	1/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h11-13H,1,5-9H2,2-4H3
InChI_3D	1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1
AuxInfo	1/0/N:2,14,15,13,3,4,6,5,7,1,9,8,10,12,11/E:(2,3)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s1;s4s7s8;s8;s5s7s10;s6s10;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:-.8135,-.5882,0;-.8158,-1.5882,0;;-.308,.9554,0;-3.9337,.9598,0;-4.2462,.0098,0;-2.1261,1.55,0;-1.6243,.0038,0;-1.3119,.9579,0;-2.628,.0038,0;-2.9336,.9561,0;-3.4392,-.5809,0;-3.4761,2.6199,0;-2.7728,-1.3265,0;-4.6149,-1.8772,0;-.3834,-1.8392,0;-1.2494,-1.8372,0;.4572,.2023,0;.249,-.4336,0;-.3591,1.4528,0;.1813,1.0582,0;-4.4224,1.0655,0;-3.8796,1.4569,0;-4.4977,-.4223,0;-4.7022,.2148,0;-2.4621,1.9203,0;-1.7921,1.9221,0;-1.7794,-.4715,0;-1.019,.5527,0;-3.103,.1601,0;-3.9515,2.4649,0;-3.0008,2.7749,0;-3.6312,3.0952,0;-2.4,-.9933,0;-3.1456,-1.6597,0;-2.4396,-1.6993,0;-4.9852,-1.5412,0;-4.2445,-2.2131,0;-4.9508,-2.2475,0;
Duplicates	ChEBI192742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192742.sdf