CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181493_s0 (97025)

Formula C₁₉H₂₂O₈

MW 378.38

InChIKey OMXHMQVMAFLCRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.6693

PSA 114.68

MR 95.6451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.68453

PM7_Total_Energy_ev -4991.39615

PM7_Electronic_Energy_ev -40006.35707

PM7_Dipole_Debye 4.14832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 363.92

PM7_COSMO_Volue_cubic_ang 439.63

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.6747934175370416

OPENEYE_Name methyl 4-[(1~{R},2~{S})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3-methoxy-benzoate

SMILES c1cc(c(cc1C(=O)OC)OC)OC(CO)C(c2ccc(c(c2)OC)O)O

Canonical_SMILES OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C(=O)OC

InChI 1/C19H22O8/c1-24-15-8-11(4-6-13(15)21)18(22)17(10-20)27-14-7-5-12(19(23)26-3)9-16(14)25-2/h4-9,17-18,20-22H,10H2,1-3H3

InChI_3D 1S/C19H22O8/c1-24-15-8-11(4-6-13(15)21)18(22)17(10-20)27-14-7-5-12(19(23)26-3)9-16(14)25-2/h4-9,17-18,20-22H,10H2,1-3H3/t17-,18+/m1/s1

AuxInfo 1/0/N:15,14,16,2,1,4,3,6,5,17,8,7,9,10,12,11,19,18,13,22,21,23,20,25,24,27,26/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;;;;;s8;s17s18;d13;s9;s17;s18;s11s14;s12s15;s10s19;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s21;s22;s23;/rC:;-4.3271,-.5075,0;-.8675,.4975,0;-5.1895,-1.0139,0;.8675,1.5027,0;-5.2014,.9912,0;.8675,.4975,0;-4.3286,.4925,0;-6.0622,-.5151,0;-.8675,1.5027,0;0,2.0104,0;-6.0726,.49,0;1.7328,-.0038,0;.866,3.5104,0;-6.9452,1.9862,0;3.4648,-.0063,0;-3.1021,2.3621,0;-3.4641,.995,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-6.9246,-1.0215,0;-3.6046,3.2267,0;-2.9615,.1305,0;0,3.0104,0;-6.9408,.9862,0;-1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-3.893,-.7556,0;-1.3001,.2469,0;-5.1866,-1.5139,0;1.3012,1.7514,0;-5.2021,1.4912,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.4452,1.9884,0;-7.4452,1.984,0;-6.9474,2.4862,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.6698,2.6134,0;-3.5344,2.1109,0;-3.7154,1.4273,0;-2.3483,1.0653,0;-6.9209,-1.5214,0;-3.3559,3.6604,0;-2.4615,.132,0;

Duplicates ChEBI181493_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181493_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181493_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181493_s0.sdf

Formula	C₁₉H₂₂O₈
MW	378.38
InChIKey	OMXHMQVMAFLCRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.6693
PSA	114.68
MR	95.6451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.68453
PM7_Total_Energy_ev	-4991.39615
PM7_Electronic_Energy_ev	-40006.35707
PM7_Dipole_Debye	4.14832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	363.92
PM7_COSMO_Volue_cubic_ang	439.63
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.6747934175370416
OPENEYE_Name	methyl 4-[(1~{R},2~{S})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC)OC)OC(CO)C(c2ccc(c(c2)OC)O)O
Canonical_SMILES	OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C(=O)OC
InChI	1/C19H22O8/c1-24-15-8-11(4-6-13(15)21)18(22)17(10-20)27-14-7-5-12(19(23)26-3)9-16(14)25-2/h4-9,17-18,20-22H,10H2,1-3H3
InChI_3D	1S/C19H22O8/c1-24-15-8-11(4-6-13(15)21)18(22)17(10-20)27-14-7-5-12(19(23)26-3)9-16(14)25-2/h4-9,17-18,20-22H,10H2,1-3H3/t17-,18+/m1/s1
AuxInfo	1/0/N:15,14,16,2,1,4,3,6,5,17,8,7,9,10,12,11,19,18,13,22,21,23,20,25,24,27,26/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;;;;;s8;s17s18;d13;s9;s17;s18;s11s14;s12s15;s10s19;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s21;s22;s23;/rC:;-4.3271,-.5075,0;-.8675,.4975,0;-5.1895,-1.0139,0;.8675,1.5027,0;-5.2014,.9912,0;.8675,.4975,0;-4.3286,.4925,0;-6.0622,-.5151,0;-.8675,1.5027,0;0,2.0104,0;-6.0726,.49,0;1.7328,-.0038,0;.866,3.5104,0;-6.9452,1.9862,0;3.4648,-.0063,0;-3.1021,2.3621,0;-3.4641,.995,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-6.9246,-1.0215,0;-3.6046,3.2267,0;-2.9615,.1305,0;0,3.0104,0;-6.9408,.9862,0;-1.735,2.0001,0;2.5995,.495,0;0,-.5,0;-3.893,-.7556,0;-1.3001,.2469,0;-5.1866,-1.5139,0;1.3012,1.7514,0;-5.2021,1.4912,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.4452,1.9884,0;-7.4452,1.984,0;-6.9474,2.4862,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.6698,2.6134,0;-3.5344,2.1109,0;-3.7154,1.4273,0;-2.3483,1.0653,0;-6.9209,-1.5214,0;-3.3559,3.6604,0;-2.4615,.132,0;
Duplicates	ChEBI181493_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181493_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181493_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181493_s0.sdf