CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00682_s0 (748)

Formula C₁₉H₁₆O₄

MW 308.33

InChIKey PJVWKTKQMONHTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.6096

PSA 67.51

MR 88.581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.69202

PM7_Total_Energy_ev -3730.32613

PM7_Electronic_Energy_ev -27707.52125

PM7_Dipole_Debye 2.08931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 314.69

PM7_COSMO_Volue_cubic_ang 363.2

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.156841514437242

OPENEYE_Name 4-hydroxy-3-[(1~{R})-3-oxo-1-phenyl-butyl]chromen-2-one

SMILES c1ccc(cc1)C(c2c(c3ccccc3oc2=O)O)CC(=O)C

Canonical_SMILES CC(=O)C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1

InChI 1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

InChI_3D 1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:17,1,3,4,2,5,7,8,6,9,18,16,11,10,19,12,14,13,15,21,23,20,22/E:(3,4)(7,8)/rA:39cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;s16;s16;s11s14s18;d15;d16;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s23;/rC:8.2409,-2.7716,0;;8.2464,-1.7715,0;7.3749,-3.2718,0;0,1.0057,0;.868,-.4978,0;7.3773,-1.2666,0;6.5057,-2.7668,0;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.9939,.8467,0;6.9939,.844,0;5.4916,-.018,0;4.9893,-.8827,0;4.3446,1.5014,0;5.4962,1.7141,0;2.6052,1.5109,0;2.5998,-1.5032,0;8.6732,-3.0227,0;-.4327,-.2506,0;8.6805,-1.5233,0;7.3743,-3.7718,0;-.4338,1.2544,0;.8677,-.9978,0;7.3801,-.7666,0;6.0728,-3.017,0;.8678,2.0138,0;6.9953,1.344,0;6.9926,.344,0;7.4939,.8427,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;3.0322,-1.7544,0;

Duplicates DB00682_s0;DB08496;DB14055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00682_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00682_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00682_s0.sdf

Formula	C₁₉H₁₆O₄
MW	308.33
InChIKey	PJVWKTKQMONHTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.6096
PSA	67.51
MR	88.581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.69202
PM7_Total_Energy_ev	-3730.32613
PM7_Electronic_Energy_ev	-27707.52125
PM7_Dipole_Debye	2.08931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	314.69
PM7_COSMO_Volue_cubic_ang	363.2
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.156841514437242
OPENEYE_Name	4-hydroxy-3-[(1~{R})-3-oxo-1-phenyl-butyl]chromen-2-one
SMILES	c1ccc(cc1)C(c2c(c3ccccc3oc2=O)O)CC(=O)C
Canonical_SMILES	CC(=O)C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1
InChI	1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
InChI_3D	1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:17,1,3,4,2,5,7,8,6,9,18,16,11,10,19,12,14,13,15,21,23,20,22/E:(3,4)(7,8)/rA:39cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;s16;s16;s11s14s18;d15;d16;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s23;/rC:8.2409,-2.7716,0;;8.2464,-1.7715,0;7.3749,-3.2718,0;0,1.0057,0;.868,-.4978,0;7.3773,-1.2666,0;6.5057,-2.7668,0;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.9939,.8467,0;6.9939,.844,0;5.4916,-.018,0;4.9893,-.8827,0;4.3446,1.5014,0;5.4962,1.7141,0;2.6052,1.5109,0;2.5998,-1.5032,0;8.6732,-3.0227,0;-.4327,-.2506,0;8.6805,-1.5233,0;7.3743,-3.7718,0;-.4338,1.2544,0;.8677,-.9978,0;7.3801,-.7666,0;6.0728,-3.017,0;.8678,2.0138,0;6.9953,1.344,0;6.9926,.344,0;7.4939,.8427,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;3.0322,-1.7544,0;
Duplicates	DB00682_s0;DB08496;DB14055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00682_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00682_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00682_s0.sdf