CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190874_s0 (104758)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey WCSKSAUZSFMOQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.2718

PSA 69.92

MR 80.2198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.77387

PM7_Total_Energy_ev -3512.38695

PM7_Electronic_Energy_ev -25292.0863

PM7_Dipole_Debye 3.31582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 300.51

PM7_COSMO_Volue_cubic_ang 336.96

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.2694073756938704

OPENEYE_Name (2~{S},4~{S})-6,8-dimethyl-2-phenyl-chromane-4,5,7-triol

SMILES c1ccc(cc1)C2CC(c3c(c(c(c(c3O)C)O)C)O2)O

Canonical_SMILES Cc1c2O[C@@H](C[C@@H](c2c(c(c1O)C)O)O)c1ccccc1

InChI 1/C17H18O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,12-13,18-20H,8H2,1-2H3

InChI_3D 1S/C17H18O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,12-13,18-20H,8H2,1-2H3/t12-,13-/m0/s1

AuxInfo 1/0/N:17,16,1,2,3,4,5,13,9,8,6,15,14,7,12,11,10,21,20,19,18/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6s13;s7s13;s8;s9;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-1.5143,-.8772,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;3.7232,-1.8474,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.5507,-2.3167,0;

Duplicates ChEBI190874_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190874_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190874_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190874_s0.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	WCSKSAUZSFMOQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.2718
PSA	69.92
MR	80.2198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.77387
PM7_Total_Energy_ev	-3512.38695
PM7_Electronic_Energy_ev	-25292.0863
PM7_Dipole_Debye	3.31582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	300.51
PM7_COSMO_Volue_cubic_ang	336.96
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.2694073756938704
OPENEYE_Name	(2~{S},4~{S})-6,8-dimethyl-2-phenyl-chromane-4,5,7-triol
SMILES	c1ccc(cc1)C2CC(c3c(c(c(c(c3O)C)O)C)O2)O
Canonical_SMILES	Cc1c2O[C@@H](C[C@@H](c2c(c(c1O)C)O)O)c1ccccc1
InChI	1/C17H18O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,12-13,18-20H,8H2,1-2H3
InChI_3D	1S/C17H18O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,12-13,18-20H,8H2,1-2H3/t12-,13-/m0/s1
AuxInfo	1/0/N:17,16,1,2,3,4,5,13,9,8,6,15,14,7,12,11,10,21,20,19,18/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6s13;s7s13;s8;s9;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-1.5143,-.8772,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;3.7232,-1.8474,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.5507,-2.3167,0;
Duplicates	ChEBI190874_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190874_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190874_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190874_s0.sdf