CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08274 (7853)

Formula C₁₉H₂₂O₃

MW 298.38

InChIKey YKJXQZGJGDTEOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.1562

PSA 50.44

MR 88.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.31562

PM7_Total_Energy_ev -3516.4044

PM7_Electronic_Energy_ev -27306.32495

PM7_Dipole_Debye 6.4934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 319.57

PM7_COSMO_Volue_cubic_ang 369.36

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.609380564479119

OPENEYE_Name 4-hydroxy-3-[(1~{S})-1-phenylpropyl]-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyran-2-one

SMILES c1ccc(cc1)C(c2c(c3c(oc2=O)CCCCC3)O)CC

Canonical_SMILES CC[C@H](c1c(=O)oc2c(c1O)CCCCC2)c1ccccc1

InChI 1/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3

InChI_3D 1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:17,18,1,16,2,3,14,15,4,5,12,13,6,19,7,10,8,9,11,22,20,21/E:(5,6)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s8;s7;s10;s12;s13;s14s15;;s17;s6s8s18;d11;s10s11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:8.7425,3.2344,0;8.7415,2.2344,0;7.8799,3.7403,0;7.869,1.7352,0;7.0074,3.2411,0;6.9975,2.236,0;2.222,.5029,0;3.9596,.4979,0;3.0895,1.006,0;2.2192,-.5026,0;3.9567,-.5076,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;.436,-.9143,0;;6.4718,-.369,0;5.9752,.499,0;5.4786,1.367,0;4.8206,-1.0112,0;3.0837,-1.0052,0;3.091,2.006,0;9.1765,3.4827,0;9.1739,1.9833,0;7.8825,4.2403,0;7.8685,1.2352,0;6.5761,3.4941,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;6.9058,-.1207,0;6.0378,-.6173,0;6.7201,-.803,0;5.5412,.2507,0;6.4092,.7473,0;5.2303,1.801,0;2.6584,2.2566,0;

Duplicates DB08274

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08274.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08274.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08274.sdf

Formula	C₁₉H₂₂O₃
MW	298.38
InChIKey	YKJXQZGJGDTEOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.1562
PSA	50.44
MR	88.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.31562
PM7_Total_Energy_ev	-3516.4044
PM7_Electronic_Energy_ev	-27306.32495
PM7_Dipole_Debye	6.4934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	319.57
PM7_COSMO_Volue_cubic_ang	369.36
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.609380564479119
OPENEYE_Name	4-hydroxy-3-[(1~{S})-1-phenylpropyl]-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyran-2-one
SMILES	c1ccc(cc1)C(c2c(c3c(oc2=O)CCCCC3)O)CC
Canonical_SMILES	CC[C@H](c1c(=O)oc2c(c1O)CCCCC2)c1ccccc1
InChI	1/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3
InChI_3D	1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:17,18,1,16,2,3,14,15,4,5,12,13,6,19,7,10,8,9,11,22,20,21/E:(5,6)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s8;s7;s10;s12;s13;s14s15;;s17;s6s8s18;d11;s10s11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:8.7425,3.2344,0;8.7415,2.2344,0;7.8799,3.7403,0;7.869,1.7352,0;7.0074,3.2411,0;6.9975,2.236,0;2.222,.5029,0;3.9596,.4979,0;3.0895,1.006,0;2.2192,-.5026,0;3.9567,-.5076,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;.436,-.9143,0;;6.4718,-.369,0;5.9752,.499,0;5.4786,1.367,0;4.8206,-1.0112,0;3.0837,-1.0052,0;3.091,2.006,0;9.1765,3.4827,0;9.1739,1.9833,0;7.8825,4.2403,0;7.8685,1.2352,0;6.5761,3.4941,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;6.9058,-.1207,0;6.0378,-.6173,0;6.7201,-.803,0;5.5412,.2507,0;6.4092,.7473,0;5.2303,1.801,0;2.6584,2.2566,0;
Duplicates	DB08274
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08274.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08274.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08274.sdf