CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13482_p0 (11237)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey ZXFQRFXLFWWKLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.8386

PSA 42.68

MR 96.854

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.14748

PM7_Total_Energy_ev -3810.85071

PM7_Electronic_Energy_ev -30207.86154

PM7_Dipole_Debye 4.55493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 339.84

PM7_COSMO_Volue_cubic_ang 399.02

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.57077619871478

OPENEYE_Name 8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3ccc(c(c3o2)CN(C)C)OC)C

Canonical_SMILES COc1ccc2c(c1CN(C)C)oc(c(c2=O)C)c1ccccc1

InChI 1/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3

InChI_3D 1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,6,7,20,15,8,9,10,12,14,13,11,21,22,24,23/E:(2,3)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;s8;s9;d13s14;s15;;;;s10;s17s18s20;d14;s11s13;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:6.7384,2.876,0;6.739,1.876,0;5.875,3.3805,0;5.8673,1.3754,0;5.0033,2.88,0;.868,-.4978,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3408,-.5059,0;.0008,4.7635,0;1.7329,4.7641,0;-1.732,1.0005,0;.8674,3.2638,0;.867,4.2638,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;7.172,3.125,0;7.1717,1.6256,0;5.8769,3.8805,0;5.8676,.8754,0;4.5716,3.1323,0;.8677,-.9978,0;-.4327,-.2506,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.249,4.3304,0;.2507,5.1966,0;-.4323,5.0133,0;1.4827,5.197,0;1.983,4.3312,0;2.1658,5.0143,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3674,3.2636,0;1.3674,3.264,0;

Duplicates DB13482_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p0.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	ZXFQRFXLFWWKLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.8386
PSA	42.68
MR	96.854
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.14748
PM7_Total_Energy_ev	-3810.85071
PM7_Electronic_Energy_ev	-30207.86154
PM7_Dipole_Debye	4.55493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	339.84
PM7_COSMO_Volue_cubic_ang	399.02
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.57077619871478
OPENEYE_Name	8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3ccc(c(c3o2)CN(C)C)OC)C
Canonical_SMILES	COc1ccc2c(c1CN(C)C)oc(c(c2=O)C)c1ccccc1
InChI	1/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
InChI_3D	1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,6,7,20,15,8,9,10,12,14,13,11,21,22,24,23/E:(2,3)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;d9s10;s7d10;s8;s9;d13s14;s15;;;;s10;s17s18s20;d14;s11s13;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:6.7384,2.876,0;6.739,1.876,0;5.875,3.3805,0;5.8673,1.3754,0;5.0033,2.88,0;.868,-.4978,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3408,-.5059,0;.0008,4.7635,0;1.7329,4.7641,0;-1.732,1.0005,0;.8674,3.2638,0;.867,4.2638,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;7.172,3.125,0;7.1717,1.6256,0;5.8769,3.8805,0;5.8676,.8754,0;4.5716,3.1323,0;.8677,-.9978,0;-.4327,-.2506,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.249,4.3304,0;.2507,5.1966,0;-.4323,5.0133,0;1.4827,5.197,0;1.983,4.3312,0;2.1658,5.0143,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3674,3.2636,0;1.3674,3.264,0;
Duplicates	DB13482_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p0.sdf