CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7938 (3553)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey LLQCRTZROWMVOL-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 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.3904

PSA 63.6

MR 69.3538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.73552

PM7_Total_Energy_ev -3265.3491

PM7_Electronic_Energy_ev -24106.49761

PM7_Dipole_Debye 8.43645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 257.96

PM7_COSMO_Volue_cubic_ang 312.83

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 2.986456050955414

OPENEYE_Name (3~{a}~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-6,9~{a}-dimethyl-3-methylene-4,5,6,9~{b}-tetrahydro-3~{a}~{H}-azuleno[8,7-b]furan-2,9-dione

SMILES C1=CC2(C(CCC3C(=C)C(=O)OC3C2(C1=O)C)C)O

Canonical_SMILES O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C

InChI 1/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3

InChI_3D 1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1

AuxInfo 1/0/N:14,6,15,8,7,1,2,10,3,9,4,11,5,13,12,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;s7;s3s7;s8;s9;s2s10;s4s11s12;s10;s13;d4;d5;s5s11;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:2.0502,-2.7917,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;1.9159,-.4269,0;-.3173,-3.7539,0;.7186,-3.997,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;.1708,-1.1988,0;2.4409,-3.1038,0;2.514,-1.5022,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.0239,.0556,0;-.9872,-2.2401,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;.0225,-.7213,0;

Duplicates ChEBI7938

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7938.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	LLQCRTZROWMVOL-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	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.3904
PSA	63.6
MR	69.3538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.73552
PM7_Total_Energy_ev	-3265.3491
PM7_Electronic_Energy_ev	-24106.49761
PM7_Dipole_Debye	8.43645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	257.96
PM7_COSMO_Volue_cubic_ang	312.83
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	2.986456050955414
OPENEYE_Name	(3~{a}~{S},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-6,9~{a}-dimethyl-3-methylene-4,5,6,9~{b}-tetrahydro-3~{a}~{H}-azuleno[8,7-b]furan-2,9-dione
SMILES	C1=CC2(C(CCC3C(=C)C(=O)OC3C2(C1=O)C)C)O
Canonical_SMILES	O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C
InChI	1/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3
InChI_3D	1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
AuxInfo	1/0/N:14,6,15,8,7,1,2,10,3,9,4,11,5,13,12,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;s7;s3s7;s8;s9;s2s10;s4s11s12;s10;s13;d4;d5;s5s11;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:2.0502,-2.7917,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;1.9159,-.4269,0;-.3173,-3.7539,0;.7186,-3.997,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;.1708,-1.1988,0;2.4409,-3.1038,0;2.514,-1.5022,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.0239,.0556,0;-.9872,-2.2401,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;.0225,-.7213,0;
Duplicates	ChEBI7938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7938.sdf