CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5867 (2549)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey DDLLIYKVDWPHJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.7163

PSA 77.76

MR 70.1324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.83193

PM7_Total_Energy_ev -3292.4866

PM7_Electronic_Energy_ev -23998.98982

PM7_Dipole_Debye 4.63367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 272.89

PM7_COSMO_Volue_cubic_ang 327.31

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.745607880840317

OPENEYE_Name (1~{R},2~{S},5~{R})-1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1~{H}-indene-6,1'-cyclopropane]-4-one

SMILES C1=C2C(=C(C3(CC3)C(C2=O)(C)O)C)C(C1(C)CO)O

Canonical_SMILES OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O

InChI 1/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3

InChI_3D 1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1

AuxInfo 1/0/N:12,13,14,6,7,1,15,4,2,3,5,8,9,11,10,19,16,17,18/E:(4,5)/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;;s6;s3;s1s8;s4s6s7;s5s10;s4;s9;s11;s9;d5;s8;s11;s15;s1;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:;-.309,.9511,0;.5,1.5388,0;.3955,2.5334,0;-1.2226,1.3578,0;-.1113,3.8536,0;-1.1059,3.7491,0;1.309,.9511,0;1,0,0;-.5181,2.9401,0;-1.3271,2.3523,0;1.8113,3.562,0;2.7118,-.3638,0;-3.0093,1.87,0;.8171,-1.7404,0;-2.0316,.77,0;1.809,1.8171,0;-2.0942,3.9252,0;.7125,-2.7349,0;-.2939,-.4045,0;-.0765,4.3524,0;.3738,3.7327,0;-1.5553,3.5299,0;-1.2437,4.2297,0;1.7658,.7477,0;1.5174,3.9665,0;2.1051,3.1575,0;2.2158,3.8559,0;2.8157,.1252,0;3.2008,-.4678,0;2.6078,-.8529,0;-2.8715,1.3893,0;-3.1471,2.3506,0;-3.4899,1.7321,0;1.3143,-1.7927,0;.3198,-1.6881,0;2.309,1.8171,0;-2.593,3.9601,0;1.1171,-3.0288,0;

Duplicates ChEBI5867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5867.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	DDLLIYKVDWPHJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.7163
PSA	77.76
MR	70.1324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.83193
PM7_Total_Energy_ev	-3292.4866
PM7_Electronic_Energy_ev	-23998.98982
PM7_Dipole_Debye	4.63367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	272.89
PM7_COSMO_Volue_cubic_ang	327.31
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.745607880840317
OPENEYE_Name	(1~{R},2~{S},5~{R})-1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1~{H}-indene-6,1'-cyclopropane]-4-one
SMILES	C1=C2C(=C(C3(CC3)C(C2=O)(C)O)C)C(C1(C)CO)O
Canonical_SMILES	OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O
InChI	1/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3
InChI_3D	1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1
AuxInfo	1/0/N:12,13,14,6,7,1,15,4,2,3,5,8,9,11,10,19,16,17,18/E:(4,5)/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;;s6;s3;s1s8;s4s6s7;s5s10;s4;s9;s11;s9;d5;s8;s11;s15;s1;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:;-.309,.9511,0;.5,1.5388,0;.3955,2.5334,0;-1.2226,1.3578,0;-.1113,3.8536,0;-1.1059,3.7491,0;1.309,.9511,0;1,0,0;-.5181,2.9401,0;-1.3271,2.3523,0;1.8113,3.562,0;2.7118,-.3638,0;-3.0093,1.87,0;.8171,-1.7404,0;-2.0316,.77,0;1.809,1.8171,0;-2.0942,3.9252,0;.7125,-2.7349,0;-.2939,-.4045,0;-.0765,4.3524,0;.3738,3.7327,0;-1.5553,3.5299,0;-1.2437,4.2297,0;1.7658,.7477,0;1.5174,3.9665,0;2.1051,3.1575,0;2.2158,3.8559,0;2.8157,.1252,0;3.2008,-.4678,0;2.6078,-.8529,0;-2.8715,1.3893,0;-3.1471,2.3506,0;-3.4899,1.7321,0;1.3143,-1.7927,0;.3198,-1.6881,0;2.309,1.8171,0;-2.593,3.9601,0;1.1171,-3.0288,0;
Duplicates	ChEBI5867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5867.sdf