CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2294 (530)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey ZTYPRVNFNKGSDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.1315

PSA 46.53

MR 68.9398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.05687

PM7_Total_Energy_ev -2970.11198

PM7_Electronic_Energy_ev -21420.26822

PM7_Dipole_Debye 5.47432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 258.22

PM7_COSMO_Volue_cubic_ang 306.45

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.8768027067091246

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

SMILES C1(=C)C(=O)OC2C1(CCC(=C)C3C2C(=C)CC3)O

Canonical_SMILES C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@]1(O)CCC2=C

InChI 1/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2

InChI_3D 1S/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2/t11-,12-,13+,15+/m0/s1

AuxInfo 1/0/N:6,7,5,9,10,8,11,3,4,1,12,13,14,2,15,16,18,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;s4;s9;s8;s3s10;s4s12;s13;s1s11s14;d2;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-3.5406,-.8373,0;1.6939,.1957,0;.7186,-3.997,0;;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;1.1461,-1.4195,0;.5121,-2.2129,0;-.4879,-2.2137,0;-1.1263,-1.4261,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;-.1532,-1.1957,0;-3.986,-1.0645,0;-3.5146,-.338,0;1.6163,.6896,0;2.1604,.0159,0;1.0358,-4.3835,0;.2252,-4.0785,0;-.313,.3899,0;.3096,.3926,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;1.522,-1.0898,0;.2952,-1.7624,0;-.2491,-2.653,0;-.0097,-.7167,0;

Duplicates ChEBI2294

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2294.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	ZTYPRVNFNKGSDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.1315
PSA	46.53
MR	68.9398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.05687
PM7_Total_Energy_ev	-2970.11198
PM7_Electronic_Energy_ev	-21420.26822
PM7_Dipole_Debye	5.47432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	258.22
PM7_COSMO_Volue_cubic_ang	306.45
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.8768027067091246
OPENEYE_Name	(3~{a}~{R},6~{a}~{R},9~{a}~{R},9~{b}~{R})-3~{a}-hydroxy-3,6,9-trimethylene-5,6~{a},7,8,9~{a},9~{b}-hexahydro-4~{H}-azuleno[4,5-b]furan-2-one
SMILES	C1(=C)C(=O)OC2C1(CCC(=C)C3C2C(=C)CC3)O
Canonical_SMILES	C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@]1(O)CCC2=C
InChI	1/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2
InChI_3D	1S/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2/t11-,12-,13+,15+/m0/s1
AuxInfo	1/0/N:6,7,5,9,10,8,11,3,4,1,12,13,14,2,15,16,18,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;s4;s9;s8;s3s10;s4s12;s13;s1s11s14;d2;s2s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-3.5406,-.8373,0;1.6939,.1957,0;.7186,-3.997,0;;2.0502,-2.7917,0;2.0965,-1.7773,0;-.9097,-.4394,0;1.1461,-1.4195,0;.5121,-2.2129,0;-.4879,-2.2137,0;-1.1263,-1.4261,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;-.1532,-1.1957,0;-3.986,-1.0645,0;-3.5146,-.338,0;1.6163,.6896,0;2.1604,.0159,0;1.0358,-4.3835,0;.2252,-4.0785,0;-.313,.3899,0;.3096,.3926,0;2.5493,-2.7622,0;2.1317,-3.285,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-1.4097,-.4424,0;-1.0227,.0477,0;1.522,-1.0898,0;.2952,-1.7624,0;-.2491,-2.653,0;-.0097,-.7167,0;
Duplicates	ChEBI2294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2294.sdf