CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00946_s0 (1109)

Formula C₁₈H₁₆O₃

MW 280.32

InChIKey DQDAYGNAKTZFIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 3.7

logP 4.0405

PSA 50.44

MR 83.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.26052

PM7_Total_Energy_ev -3312.19441

PM7_Electronic_Energy_ev -23942.43328

PM7_Dipole_Debye 3.82358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 293.35

PM7_COSMO_Volue_cubic_ang 339.9

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.246590077637925

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

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

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

InChI 1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

InChI_3D 1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:16,17,1,3,4,2,5,7,8,6,9,11,18,10,12,14,13,15,21,19,20/E:(4,5)(8,9)/rA:37cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;s16;s11s14s17;d15;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s21;/rC:8.2409,-2.7716,0;;7.3749,-3.2718,0;8.2464,-1.7715,0;0,1.0057,0;.868,-.4978,0;6.5057,-2.7668,0;7.3773,-1.2666,0;.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;3.9847,-2.612,0;4.487,-1.7473,0;4.9893,-.8827,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;8.6732,-3.0227,0;-.4327,-.2506,0;7.3743,-3.7718,0;8.6805,-1.5233,0;-.4338,1.2544,0;.8677,-.9978,0;6.0728,-3.017,0;7.3801,-.7666,0;.8678,2.0138,0;4.417,-2.8632,0;3.5523,-2.3609,0;3.7335,-3.0444,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;2.1662,-1.752,0;

Duplicates DB00946_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00946_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00946_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00946_s0.sdf

Formula	C₁₈H₁₆O₃
MW	280.32
InChIKey	DQDAYGNAKTZFIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	3.7
logP	4.0405
PSA	50.44
MR	83.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.26052
PM7_Total_Energy_ev	-3312.19441
PM7_Electronic_Energy_ev	-23942.43328
PM7_Dipole_Debye	3.82358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	293.35
PM7_COSMO_Volue_cubic_ang	339.9
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.246590077637925
OPENEYE_Name	4-hydroxy-3-[(1~{R})-1-phenylpropyl]chromen-2-one
SMILES	c1ccc(cc1)C(c2c(c3ccccc3oc2=O)O)CC
Canonical_SMILES	CC[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1
InChI	1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
InChI_3D	1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:16,17,1,3,4,2,5,7,8,6,9,11,18,10,12,14,13,15,21,19,20/E:(4,5)(8,9)/rA:37cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;s14;;s16;s11s14s17;d15;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s21;/rC:8.2409,-2.7716,0;;7.3749,-3.2718,0;8.2464,-1.7715,0;0,1.0057,0;.868,-.4978,0;6.5057,-2.7668,0;7.3773,-1.2666,0;.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;3.9847,-2.612,0;4.487,-1.7473,0;4.9893,-.8827,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;8.6732,-3.0227,0;-.4327,-.2506,0;7.3743,-3.7718,0;8.6805,-1.5233,0;-.4338,1.2544,0;.8677,-.9978,0;6.0728,-3.017,0;7.3801,-.7666,0;.8678,2.0138,0;4.417,-2.8632,0;3.5523,-2.3609,0;3.7335,-3.0444,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;2.1662,-1.752,0;
Duplicates	DB00946_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00946_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00946_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00946_s0.sdf