CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194155 (107466)

Formula C₁₅H₂₄

MW 204.35

InChIKey YLPOFTFBOIPYLE-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 1

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 4.5

logP 4.7252

PSA 0

MR 69.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.73681

PM7_Total_Energy_ev -2166.93264

PM7_Electronic_Energy_ev -16206.50786

PM7_Dipole_Debye 0.65789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 259.05

PM7_COSMO_Volue_cubic_ang 299.58

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -3.78

PM7_Electronigativity_ev 3.78

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 1.606160071942446

OPENEYE_Name (1~{S},4~{S})-7-isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene

SMILES C1=C(CCC(C2=C1C(CC2)C)C)C(C)C

Canonical_SMILES CC(C1=CC2=C([C@H](CC1)C)CC[C@@H]2C)C

InChI 1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3

InChI_3D 1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3/t11-,12-/m0/s1

AuxInfo 1/0/N:13,14,12,11,8,7,6,5,1,15,10,9,4,3,2/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;s4;s5;s6;s2s7;s3s8;s9;s10;;;s4s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:1.4131,-1.1217,0;2.1989,-.4923,0;2.2003,.5077,0;.434,-.9043,0;3.1582,.8139,0;;3.7428,.0008,0;.4318,.9084,0;3.15,-.8066,0;1.4123,1.1345,0;4.6612,-1.6892,0;2.7788,2.2278,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;1.5263,-1.6087,0;2.957,1.2717,0;3.5924,1.0618,0;-.3907,-.3121,0;-.3918,.3106,0;4.116,.3335,0;4.1127,-.3356,0;-.0561,1.0176,0;.4302,1.4084,0;2.9444,-1.2624,0;1.1945,1.5846,0;4.9133,-1.2574,0;4.409,-2.1209,0;5.0929,-1.9413,0;3.0911,1.8373,0;2.4664,2.6182,0;3.1692,2.5401,0;.4401,-2.5051,0;.5209,-3.2075,0;-.1816,-3.2883,0;-.8841,-3.3691,0;-1.5865,-3.4499,0;-1.6673,-2.7474,0;-1.0456,-1.9641,0;

Duplicates ChEBI194155

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194155.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YLPOFTFBOIPYLE-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	1
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	4.5
logP	4.7252
PSA	0
MR	69.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.73681
PM7_Total_Energy_ev	-2166.93264
PM7_Electronic_Energy_ev	-16206.50786
PM7_Dipole_Debye	0.65789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	259.05
PM7_COSMO_Volue_cubic_ang	299.58
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-3.78
PM7_Electronigativity_ev	3.78
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	1.606160071942446
OPENEYE_Name	(1~{S},4~{S})-7-isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene
SMILES	C1=C(CCC(C2=C1C(CC2)C)C)C(C)C
Canonical_SMILES	CC(C1=CC2=C([C@H](CC1)C)CC[C@@H]2C)C
InChI	1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3
InChI_3D	1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3/t11-,12-/m0/s1
AuxInfo	1/0/N:13,14,12,11,8,7,6,5,1,15,10,9,4,3,2/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s3;s4;s5;s6;s2s7;s3s8;s9;s10;;;s4s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:1.4131,-1.1217,0;2.1989,-.4923,0;2.2003,.5077,0;.434,-.9043,0;3.1582,.8139,0;;3.7428,.0008,0;.4318,.9084,0;3.15,-.8066,0;1.4123,1.1345,0;4.6612,-1.6892,0;2.7788,2.2278,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;1.5263,-1.6087,0;2.957,1.2717,0;3.5924,1.0618,0;-.3907,-.3121,0;-.3918,.3106,0;4.116,.3335,0;4.1127,-.3356,0;-.0561,1.0176,0;.4302,1.4084,0;2.9444,-1.2624,0;1.1945,1.5846,0;4.9133,-1.2574,0;4.409,-2.1209,0;5.0929,-1.9413,0;3.0911,1.8373,0;2.4664,2.6182,0;3.1692,2.5401,0;.4401,-2.5051,0;.5209,-3.2075,0;-.1816,-3.2883,0;-.8841,-3.3691,0;-1.5865,-3.4499,0;-1.6673,-2.7474,0;-1.0456,-1.9641,0;
Duplicates	ChEBI194155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194155.sdf