CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3828 (1515)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey YRAQEMCYCSSHJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.8674

PSA 59.67

MR 67.4488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.06866

PM7_Total_Energy_ev -3089.28989

PM7_Electronic_Energy_ev -19909.80954

PM7_Dipole_Debye 4.93714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 261.28

PM7_COSMO_Volue_cubic_ang 285.01

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.0890382003395587

OPENEYE_Name (8~{R})-8-(1-hydroxy-1-methyl-ethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one

SMILES c1cc2c(c3c1ccc(=O)o3)CC(O2)C(C)(C)O

Canonical_SMILES O=c1ccc2c(o1)c1C[C@@H](Oc1cc2)C(O)(C)C

InChI 1/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3

InChI_3D 1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:12,13,1,7,2,8,10,3,4,5,11,9,6,14,15,18,17,16/E:(1,2)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;s4;s10;;;s11s12s13;d9;s6s9;s5s11;s14;s1;s2;s7;s8;s10;s10;s11;s12;s12;s12;s13;s13;s13;s18;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;.8679,1.5134,0;4.224,1.6775,0;5.1772,4.0873,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.5129,4.4578,0;

Duplicates ChEBI3828;ChEBI59948_s0;ChEBI437678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3828.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	YRAQEMCYCSSHJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.8674
PSA	59.67
MR	67.4488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.06866
PM7_Total_Energy_ev	-3089.28989
PM7_Electronic_Energy_ev	-19909.80954
PM7_Dipole_Debye	4.93714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	261.28
PM7_COSMO_Volue_cubic_ang	285.01
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.0890382003395587
OPENEYE_Name	(8~{R})-8-(1-hydroxy-1-methyl-ethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILES	c1cc2c(c3c1ccc(=O)o3)CC(O2)C(C)(C)O
Canonical_SMILES	O=c1ccc2c(o1)c1C[C@@H](Oc1cc2)C(O)(C)C
InChI	1/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3
InChI_3D	1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:12,13,1,7,2,8,10,3,4,5,11,9,6,14,15,18,17,16/E:(1,2)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;s4;s10;;;s11s12s13;d9;s6s9;s5s11;s14;s1;s2;s7;s8;s10;s10;s11;s12;s12;s12;s13;s13;s13;s18;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;.8679,1.5134,0;4.224,1.6775,0;5.1772,4.0873,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.5129,4.4578,0;
Duplicates	ChEBI3828;ChEBI59948_s0;ChEBI437678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3828.sdf