CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13482_p7 (11238)

Formula C₂₀H₂₂NO₃

MW 324.4

InChIKey ZXFQRFXLFWWKLX-XBHAELTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 2.4215

PSA 43.88

MR 98.1117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.76791

PM7_Total_Energy_ev -3818.44206

PM7_Electronic_Energy_ev -30738.71732

PM7_Dipole_Debye 12.98298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.164

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 343.35

PM7_COSMO_Volue_cubic_ang 406.04

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 12.164

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -7.9835

PM7_Electronigativity_ev 7.9835

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 7.623044163377586

OPENEYE_Name (7-methoxy-3-methyl-4-oxo-2-phenyl-chromen-8-yl)methyl-dimethyl-ammonium

SMILES c1ccc(cc1)c2c(c(=O)c3ccc(c(c3o2)C[NH+](C)C)OC)C

Canonical_SMILES COc1ccc2c(c1C[NH+](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/p+1/fC20H22NO3/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.1327,3.5134,0;.8669,4.5138,0;-1.732,1.0005,0;.8676,2.5138,0;.8673,3.5138,0;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;-.1325,3.0134,0;-.1329,4.0134,0;-.6327,3.5133,0;.3669,4.5136,0;1.3669,4.514,0;.8668,5.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;1.3676,2.514,0;1.3673,3.514,0;

Duplicates DB13482_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p7.sdf

Formula	C₂₀H₂₂NO₃
MW	324.4
InChIKey	ZXFQRFXLFWWKLX-XBHAELTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	2.4215
PSA	43.88
MR	98.1117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.76791
PM7_Total_Energy_ev	-3818.44206
PM7_Electronic_Energy_ev	-30738.71732
PM7_Dipole_Debye	12.98298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.164
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	343.35
PM7_COSMO_Volue_cubic_ang	406.04
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	12.164
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-7.9835
PM7_Electronigativity_ev	7.9835
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	7.623044163377586
OPENEYE_Name	(7-methoxy-3-methyl-4-oxo-2-phenyl-chromen-8-yl)methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)c2c(c(=O)c3ccc(c(c3o2)C[NH+](C)C)OC)C
Canonical_SMILES	COc1ccc2c(c1C[NH+](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/p+1/fC20H22NO3/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.1327,3.5134,0;.8669,4.5138,0;-1.732,1.0005,0;.8676,2.5138,0;.8673,3.5138,0;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;-.1325,3.0134,0;-.1329,4.0134,0;-.6327,3.5133,0;.3669,4.5136,0;1.3669,4.514,0;.8668,5.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;1.3676,2.514,0;1.3673,3.514,0;
Duplicates	DB13482_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13482_p7.sdf