CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184702_s0 (99397)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey SQKLHGBSSJKIEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 2.56

logP 3.3894

PSA 69.92

MR 87.1408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.87507

PM7_Total_Energy_ev -3689.21264

PM7_Electronic_Energy_ev -27961.54574

PM7_Dipole_Debye 1.97577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 323.1

PM7_COSMO_Volue_cubic_ang 373.85

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 2.1439069414192367

OPENEYE_Name 4-[(1~{S})-1-hydroxy-3-phenyl-propyl]-5-methoxy-2,6-dimethyl-benzene-1,3-diol

SMILES c1ccc(cc1)CCC(c2c(c(c(c(c2OC)C)O)C)O)O

Canonical_SMILES COc1c([C@H](CCc2ccccc2)O)c(O)c(c(c1C)O)C

InChI 1/C18H22O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,14,19-21H,9-10H2,1-3H3

InChI_3D 1S/C18H22O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,14,19-21H,9-10H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,16,17,7,8,6,18,9,10,11,12,21,19,20,22/E:(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;s8;;s6;s16;s9s17;s10;s11;s18;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8721,7.5105,0;.8631,7.5155,0;0,6.0104,0;-.0089,8.0155,0;-.872,6.5104,0;.872,6.5104,0;-1.7396,8.0079,0;2.3734,8.3994,0;2.604,6.5155,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.0133,9.0155,0;-1.7373,6.0091,0;1,5.0104,0;1.7395,6.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9883,7.5742,0;-2.1733,8.2566,0;-1.4908,8.4417,0;2.1209,8.831,0;2.626,7.9679,0;2.8049,8.652,0;2.3527,6.9478,0;2.8553,6.0832,0;3.0363,6.7668,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;-.4475,9.2636,0;-1.7365,5.5091,0;1.25,4.5774,0;

Duplicates ChEBI184702_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184702_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184702_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184702_s0.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	SQKLHGBSSJKIEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	2.56
logP	3.3894
PSA	69.92
MR	87.1408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.87507
PM7_Total_Energy_ev	-3689.21264
PM7_Electronic_Energy_ev	-27961.54574
PM7_Dipole_Debye	1.97577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	323.1
PM7_COSMO_Volue_cubic_ang	373.85
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	2.1439069414192367
OPENEYE_Name	4-[(1~{S})-1-hydroxy-3-phenyl-propyl]-5-methoxy-2,6-dimethyl-benzene-1,3-diol
SMILES	c1ccc(cc1)CCC(c2c(c(c(c(c2OC)C)O)C)O)O
Canonical_SMILES	COc1c([C@H](CCc2ccccc2)O)c(O)c(c(c1C)O)C
InChI	1/C18H22O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,14,19-21H,9-10H2,1-3H3
InChI_3D	1S/C18H22O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,14,19-21H,9-10H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,16,17,7,8,6,18,9,10,11,12,21,19,20,22/E:(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s7;s8;;s6;s16;s9s17;s10;s11;s18;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8721,7.5105,0;.8631,7.5155,0;0,6.0104,0;-.0089,8.0155,0;-.872,6.5104,0;.872,6.5104,0;-1.7396,8.0079,0;2.3734,8.3994,0;2.604,6.5155,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.0133,9.0155,0;-1.7373,6.0091,0;1,5.0104,0;1.7395,6.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9883,7.5742,0;-2.1733,8.2566,0;-1.4908,8.4417,0;2.1209,8.831,0;2.626,7.9679,0;2.8049,8.652,0;2.3527,6.9478,0;2.8553,6.0832,0;3.0363,6.7668,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;-.4475,9.2636,0;-1.7365,5.5091,0;1.25,4.5774,0;
Duplicates	ChEBI184702_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184702_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184702_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184702_s0.sdf