CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13279_p7 (11014)

Formula C₂₀H₂₈NO₅

MW 362.44

InChIKey KLOIYEQEVSIOOO-FXCCTUQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.5105

PSA 70.18

MR 102.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.62694

PM7_Total_Energy_ev -4491.22877

PM7_Electronic_Energy_ev -35529.47282

PM7_Dipole_Debye 18.02353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.942

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 395.56

PM7_COSMO_Volue_cubic_ang 449.16

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.942

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -7.8585

PM7_Electronigativity_ev 7.8585

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 7.561653269254316

OPENEYE_Name 2-[7-(2-ethoxy-2-oxo-ethoxy)-4-methyl-2-oxo-chromen-3-yl]ethyl-diethyl-ammonium

SMILES c1cc(cc2c1c(c(c(=O)o2)CC[NH+](CC)CC)C)OCC(=O)OCC

Canonical_SMILES CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC[NH+](CC)CC

InChI 1/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3/p+1/fC20H28NO5/h21H/q+1

InChI_3D 1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3/p+1

AuxInfo 1/1/N:12,13,14,11,17,18,20,2,1,15,19,3,16,7,6,4,8,5,10,9,21,23,22,26,25,24/E:(1,2)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s7;;;;s8;s10;s12;s13;s15;s14;s17s18s19;d9;d10;s5s9;s6s16;s10s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;2.5999,-1.5032,0;5.0655,-3.2399,0;7.7995,-2.5152,0;-5.1931,-.0099,0;4.3408,-.5059,0;-1.732,1.0005,0;5.5678,-2.3752,0;6.9348,-2.0129,0;5.2055,-1.0082,0;-4.3286,.4927,0;6.0702,-1.5105,0;4.3446,1.5014,0;-2.5936,-.5021,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4641,.9953,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;5.4979,-3.4911,0;4.6332,-2.9888,0;4.8144,-3.6723,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;-5.4444,.4224,0;-4.9418,-.4421,0;-5.6254,-.2612,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;6.0002,-2.6264,0;5.1355,-2.1241,0;7.186,-1.5805,0;6.6837,-2.4452,0;4.9543,-1.4406,0;5.4566,-.5759,0;-4.0773,.0605,0;-4.5799,.925,0;6.3213,-1.0782,0;

Duplicates DB13279_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p7.sdf

Formula	C₂₀H₂₈NO₅
MW	362.44
InChIKey	KLOIYEQEVSIOOO-FXCCTUQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.5105
PSA	70.18
MR	102.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.62694
PM7_Total_Energy_ev	-4491.22877
PM7_Electronic_Energy_ev	-35529.47282
PM7_Dipole_Debye	18.02353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.942
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	395.56
PM7_COSMO_Volue_cubic_ang	449.16
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.942
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-7.8585
PM7_Electronigativity_ev	7.8585
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	7.561653269254316
OPENEYE_Name	2-[7-(2-ethoxy-2-oxo-ethoxy)-4-methyl-2-oxo-chromen-3-yl]ethyl-diethyl-ammonium
SMILES	c1cc(cc2c1c(c(c(=O)o2)CC[NH+](CC)CC)C)OCC(=O)OCC
Canonical_SMILES	CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC[NH+](CC)CC
InChI	1/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3/p+1/fC20H28NO5/h21H/q+1
InChI_3D	1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3/p+1
AuxInfo	1/1/N:12,13,14,11,17,18,20,2,1,15,19,3,16,7,6,4,8,5,10,9,21,23,22,26,25,24/E:(1,2)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s7;;;;s8;s10;s12;s13;s15;s14;s17s18s19;d9;d10;s5s9;s6s16;s10s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;2.5999,-1.5032,0;5.0655,-3.2399,0;7.7995,-2.5152,0;-5.1931,-.0099,0;4.3408,-.5059,0;-1.732,1.0005,0;5.5678,-2.3752,0;6.9348,-2.0129,0;5.2055,-1.0082,0;-4.3286,.4927,0;6.0702,-1.5105,0;4.3446,1.5014,0;-2.5936,-.5021,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4641,.9953,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;5.4979,-3.4911,0;4.6332,-2.9888,0;4.8144,-3.6723,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;-5.4444,.4224,0;-4.9418,-.4421,0;-5.6254,-.2612,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;6.0002,-2.6264,0;5.1355,-2.1241,0;7.186,-1.5805,0;6.6837,-2.4452,0;4.9543,-1.4406,0;5.4566,-.5759,0;-4.0773,.0605,0;-4.5799,.925,0;6.3213,-1.0782,0;
Duplicates	DB13279_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p7.sdf