CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193478_s0 (106813)

Formula C₁₄H₁₆O₄

MW 248.28

InChIKey HLUWJJNTMWZVBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

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 1.86

logP 2.115

PSA 59.67

MR 69.5248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.53693

PM7_Total_Energy_ev -3116.3532

PM7_Electronic_Energy_ev -19781.36565

PM7_Dipole_Debye 5.69901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 281.48

PM7_COSMO_Volue_cubic_ang 300.22

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.064012733602052

OPENEYE_Name 6-[(3~{R})-3-hydroxybutyl]-7-methoxy-chromen-2-one

SMILES c1c2c(cc(c1CCC(C)O)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1CC[C@H](O)C

InChI 1/C14H16O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h5-9,15H,3-4H2,1-2H3

InChI_3D 1S/C14H16O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h5-9,15H,3-4H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:10,11,13,12,7,8,1,2,14,4,3,6,5,9,17,15,18,16/rA:34cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s4;s12;s10s13;d9;s5s9;s14;s6s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4612,-2.005,0;-.8705,2.5031,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;4.3446,1.5014,0;2.6052,1.5109,0;-3.0972,-.6385,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-3.5972,-.6392,0;

Duplicates ChEBI193478_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193478_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193478_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193478_s0.sdf

Formula	C₁₄H₁₆O₄
MW	248.28
InChIKey	HLUWJJNTMWZVBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
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	1.86
logP	2.115
PSA	59.67
MR	69.5248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.53693
PM7_Total_Energy_ev	-3116.3532
PM7_Electronic_Energy_ev	-19781.36565
PM7_Dipole_Debye	5.69901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	281.48
PM7_COSMO_Volue_cubic_ang	300.22
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.064012733602052
OPENEYE_Name	6-[(3~{R})-3-hydroxybutyl]-7-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1CCC(C)O)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1CC[C@H](O)C
InChI	1/C14H16O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h5-9,15H,3-4H2,1-2H3
InChI_3D	1S/C14H16O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h5-9,15H,3-4H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:10,11,13,12,7,8,1,2,14,4,3,6,5,9,17,15,18,16/rA:34cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;s4;s12;s10s13;d9;s5s9;s14;s6s11;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4612,-2.005,0;-.8705,2.5031,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;4.3446,1.5014,0;2.6052,1.5109,0;-3.0972,-.6385,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-3.5972,-.6392,0;
Duplicates	ChEBI193478_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193478_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193478_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193478_s0.sdf