CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182354 (97512)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey VPRPYNVJJXOFKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 0.9582

PSA 66.76

MR 70.0636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.33011

PM7_Total_Energy_ev -3265.25838

PM7_Electronic_Energy_ev -23519.79946

PM7_Dipole_Debye 7.13853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 266.31

PM7_COSMO_Volue_cubic_ang 318.41

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.5654628942486086

OPENEYE_Name (3~{a}~{R},4~{R},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-4,8-dihydroxy-3,6,9-trimethylene-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one

SMILES C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(=C)C(C3)O)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](CC2=C)O

InChI 1/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2

InChI_3D 1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11+,12-,13+,14+/m0/s1

AuxInfo 1/0/N:6,7,5,8,9,3,4,1,11,13,15,12,10,14,2,18,19,16,17/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;;s1;s3s9;s4s11;s4s9;s10s12;s8s10;d2;s2s14;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s19;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.0485,-2.7327,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;-1.0227,.0477,0;3.3236,-3.1502,0;-2.1622,-.0138,0;

Duplicates ChEBI182354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182354.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	VPRPYNVJJXOFKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	0.9582
PSA	66.76
MR	70.0636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.33011
PM7_Total_Energy_ev	-3265.25838
PM7_Electronic_Energy_ev	-23519.79946
PM7_Dipole_Debye	7.13853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	266.31
PM7_COSMO_Volue_cubic_ang	318.41
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.5654628942486086
OPENEYE_Name	(3~{a}~{R},4~{R},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-4,8-dihydroxy-3,6,9-trimethylene-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-2-one
SMILES	C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(=C)C(C3)O)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](CC2=C)O
InChI	1/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2
InChI_3D	1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11+,12-,13+,14+/m0/s1
AuxInfo	1/0/N:6,7,5,8,9,3,4,1,11,13,15,12,10,14,2,18,19,16,17/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;s3;;s1;s3s9;s4s11;s4s9;s10s12;s8s10;d2;s2s14;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s19;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;3.0485,-2.7327,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;-1.0227,.0477,0;3.3236,-3.1502,0;-2.1622,-.0138,0;
Duplicates	ChEBI182354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182354.sdf