CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4815 (1981)

Formula C₁₅H₁₈O₂

MW 230.31

InChIKey BWRZDLYJNURUHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.0166

PSA 26.3

MR 67.74

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.86788

PM7_Total_Energy_ev -2674.97645

PM7_Electronic_Energy_ev -18816.46826

PM7_Dipole_Debye 5.53421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 257.51

PM7_COSMO_Volue_cubic_ang 294.19

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 2.5515341349680396

OPENEYE_Name (3~{a}~{S},6~{a}~{R},9~{a}~{R},9~{b}~{S})-6-methyl-3,9-dimethylene-4,6~{a},7,8,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-2-one

SMILES C1=C(C2CCC(=C)C2C3C(C1)C(=C)C(=O)O3)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C

InChI 1/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3

InChI_3D 1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1

AuxInfo 1/0/N:15,7,6,1,9,10,8,2,5,3,11,12,13,14,4,16,17/rA:35cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;d5;s1;s5;s9;s2s10;s3s8;s5s11;s12s13;s2;d4;s4s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;.9159,-.4326,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;.7186,-3.997,0;-.9097,-.4394,0;2.0502,-2.7917,0;2.0965,-1.7773,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;.5121,-2.2129,0;-.4879,-2.2137,0;1.6939,.1957,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;-.0022,.5,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.0358,-4.3835,0;.2252,-4.0785,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;.6584,-1.3092,0;-.6398,-1.3109,0;1.0116,-2.2358,0;-.2491,-2.653,0;2.008,-.1933,0;1.3797,.5847,0;2.0829,.5098,0;

Duplicates ChEBI4815

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4815.sdf

Formula	C₁₅H₁₈O₂
MW	230.31
InChIKey	BWRZDLYJNURUHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.0166
PSA	26.3
MR	67.74
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.86788
PM7_Total_Energy_ev	-2674.97645
PM7_Electronic_Energy_ev	-18816.46826
PM7_Dipole_Debye	5.53421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	257.51
PM7_COSMO_Volue_cubic_ang	294.19
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	2.5515341349680396
OPENEYE_Name	(3~{a}~{S},6~{a}~{R},9~{a}~{R},9~{b}~{S})-6-methyl-3,9-dimethylene-4,6~{a},7,8,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-2-one
SMILES	C1=C(C2CCC(=C)C2C3C(C1)C(=C)C(=O)O3)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C
InChI	1/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3
InChI_3D	1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1
AuxInfo	1/0/N:15,7,6,1,9,10,8,2,5,3,11,12,13,14,4,16,17/rA:35cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;d5;s1;s5;s9;s2s10;s3s8;s5s11;s12s13;s2;d4;s4s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;.9159,-.4326,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;.7186,-3.997,0;-.9097,-.4394,0;2.0502,-2.7917,0;2.0965,-1.7773,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;.5121,-2.2129,0;-.4879,-2.2137,0;1.6939,.1957,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;-.0022,.5,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.0358,-4.3835,0;.2252,-4.0785,0;-1.4097,-.4424,0;-1.0227,.0477,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;.6584,-1.3092,0;-.6398,-1.3109,0;1.0116,-2.2358,0;-.2491,-2.653,0;2.008,-.1933,0;1.3797,.5847,0;2.0829,.5098,0;
Duplicates	ChEBI4815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4815.sdf