CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190794_s0 (104683)

Formula C₁₈H₁₈O₅

MW 314.34

InChIKey YURIAOQTTQYBSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0767

PSA 64.99

MR 85.4745

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.58916

PM7_Total_Energy_ev -3929.80525

PM7_Electronic_Energy_ev -28587.58437

PM7_Dipole_Debye 2.63359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 327.84

PM7_COSMO_Volue_cubic_ang 361.89

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.707246525733129

OPENEYE_Name (3~{R})-5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-chroman-4-one

SMILES c1cc(cc(c1)OC)C2C(=O)c3c(c(c(cc3O)OC)C)OC2

Canonical_SMILES COc1cccc(c1)[C@@H]1COc2c(C1=O)c(O)cc(c2C)OC

InChI 1/C18H18O5/c1-10-15(22-3)8-14(19)16-17(20)13(9-23-18(10)16)11-5-4-6-12(7-11)21-2/h4-8,13,19H,9H2,1-3H3

InChI_3D 1S/C18H18O5/c1-10-15(22-3)8-14(19)16-17(20)13(9-23-18(10)16)11-5-4-6-12(7-11)21-2/h4-8,13,19H,9H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,14,8,7,10,15,11,12,6,13,9,21,19,22,23,20/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d6s8;d3s4;d5s6;s5d8;s6;;s7s13s14;s8;;;d13;s9s14;s11;s10s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:6.8284,-.3029,0;5.8424,-.4701,0;7.1756,.6404,0;5.5474,1.2398,0;;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;6.5369,1.4165,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;.8676,2.5138,0;6.2424,3.1234,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.8824,2.355,0;-1.5182,1.8762,0;7.1478,-.6876,0;5.6697,-.9393,0;7.6686,.724,0;5.2263,1.623,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;5.8582,2.8034,0;6.6266,3.4434,0;5.9224,3.5076,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;

Duplicates ChEBI190794_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190794_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190794_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190794_s0.sdf

Formula	C₁₈H₁₈O₅
MW	314.34
InChIKey	YURIAOQTTQYBSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0767
PSA	64.99
MR	85.4745
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.58916
PM7_Total_Energy_ev	-3929.80525
PM7_Electronic_Energy_ev	-28587.58437
PM7_Dipole_Debye	2.63359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	327.84
PM7_COSMO_Volue_cubic_ang	361.89
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.707246525733129
OPENEYE_Name	(3~{R})-5-hydroxy-7-methoxy-3-(3-methoxyphenyl)-8-methyl-chroman-4-one
SMILES	c1cc(cc(c1)OC)C2C(=O)c3c(c(c(cc3O)OC)C)OC2
Canonical_SMILES	COc1cccc(c1)[C@@H]1COc2c(C1=O)c(O)cc(c2C)OC
InChI	1/C18H18O5/c1-10-15(22-3)8-14(19)16-17(20)13(9-23-18(10)16)11-5-4-6-12(7-11)21-2/h4-8,13,19H,9H2,1-3H3
InChI_3D	1S/C18H18O5/c1-10-15(22-3)8-14(19)16-17(20)13(9-23-18(10)16)11-5-4-6-12(7-11)21-2/h4-8,13,19H,9H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,14,8,7,10,15,11,12,6,13,9,21,19,22,23,20/rA:41cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d6s8;d3s4;d5s6;s5d8;s6;;s7s13s14;s8;;;d13;s9s14;s11;s10s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:6.8284,-.3029,0;5.8424,-.4701,0;7.1756,.6404,0;5.5474,1.2398,0;;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;6.5369,1.4165,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;.8676,2.5138,0;6.2424,3.1234,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.8824,2.355,0;-1.5182,1.8762,0;7.1478,-.6876,0;5.6697,-.9393,0;7.6686,.724,0;5.2263,1.623,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;5.8582,2.8034,0;6.6266,3.4434,0;5.9224,3.5076,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;
Duplicates	ChEBI190794_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190794_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190794_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190794_s0.sdf