CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13367_p7 (11110)

Formula C₂₀H₂₇ClNO₅

MW 396.89

InChIKey GYNNRVJJLAVVTQ-RSVYJAPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

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 3.74

logP 2.1639

PSA 70.18

MR 107.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.9188

PM7_Total_Energy_ev -4744.36275

PM7_Electronic_Energy_ev -37937.78146

PM7_Dipole_Debye 19.1466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.809

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 411.22

PM7_COSMO_Volue_cubic_ang 470.41

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 11.809

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -7.8525

PM7_Electronigativity_ev 7.8525

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 7.792462561607481

OPENEYE_Name 2-[8-chloro-7-(2-ethoxy-2-oxo-ethoxy)-4-methyl-2-oxo-chromen-3-yl]ethyl-diethyl-ammonium

SMILES c1cc(c(c2c1c(c(c(=O)o2)CC[NH+](CC)CC)C)Cl)OCC(=O)OCC

Canonical_SMILES CCOC(=O)COc1ccc2c(c1Cl)oc(=O)c(c2C)CC[NH+](CC)CC

InChI 1/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3/p+1/fC20H27ClNO5/h22H/q+1

InChI_3D 1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3/p+1

AuxInfo 1/1/N:12,13,14,11,17,18,20,1,2,15,19,16,7,3,8,5,10,6,4,9,27,21,23,22,26,25,24/E:(1,2)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;s7;;;;s8;s10;s12;s13;s15;s14;s17s18s19;d9;d10;s4s9;s5s16;s10s20;s6;s1;s2;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;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;2.5999,-1.5032,0;7.0748,.2188,0;7.7995,-2.5152,0;-4.3226,-1.5073,0;4.3408,-.5059,0;-1.732,1.0005,0;6.5725,-.6459,0;6.9348,-2.0129,0;5.2055,-1.0082,0;-3.4581,-1.0047,0;6.0702,-1.5105,0;4.3446,1.5014,0;-3.4641,.9953,0;2.6052,1.5109,0;-.8675,1.5031,0;-2.5936,-.5021,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;6.6424,.47,0;7.5071,-.0323,0;7.3259,.6512,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-4.7549,-1.7586,0;4.0896,-.9383,0;4.5919,-.0736,0;-1.4807,.5682,0;-1.9833,1.4328,0;7.0048,-.897,0;6.1401,-.3947,0;6.6837,-2.4452,0;7.186,-1.5805,0;5.4566,-.5759,0;4.9543,-1.4406,0;-3.7094,-.5724,0;-3.2068,-1.4369,0;5.819,-1.9429,0;

Duplicates DB13367_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13367_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13367_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13367_p7.sdf

Formula	C₂₀H₂₇ClNO₅
MW	396.89
InChIKey	GYNNRVJJLAVVTQ-RSVYJAPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
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	3.74
logP	2.1639
PSA	70.18
MR	107.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.9188
PM7_Total_Energy_ev	-4744.36275
PM7_Electronic_Energy_ev	-37937.78146
PM7_Dipole_Debye	19.1466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.809
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	411.22
PM7_COSMO_Volue_cubic_ang	470.41
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	11.809
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-7.8525
PM7_Electronigativity_ev	7.8525
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	7.792462561607481
OPENEYE_Name	2-[8-chloro-7-(2-ethoxy-2-oxo-ethoxy)-4-methyl-2-oxo-chromen-3-yl]ethyl-diethyl-ammonium
SMILES	c1cc(c(c2c1c(c(c(=O)o2)CC[NH+](CC)CC)C)Cl)OCC(=O)OCC
Canonical_SMILES	CCOC(=O)COc1ccc2c(c1Cl)oc(=O)c(c2C)CC[NH+](CC)CC
InChI	1/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3/p+1/fC20H27ClNO5/h22H/q+1
InChI_3D	1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3/p+1
AuxInfo	1/1/N:12,13,14,11,17,18,20,1,2,15,19,16,7,3,8,5,10,6,4,9,27,21,23,22,26,25,24/E:(1,2)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;s7;;;;s8;s10;s12;s13;s15;s14;s17s18s19;d9;d10;s4s9;s5s16;s10s20;s6;s1;s2;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;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;2.5999,-1.5032,0;7.0748,.2188,0;7.7995,-2.5152,0;-4.3226,-1.5073,0;4.3408,-.5059,0;-1.732,1.0005,0;6.5725,-.6459,0;6.9348,-2.0129,0;5.2055,-1.0082,0;-3.4581,-1.0047,0;6.0702,-1.5105,0;4.3446,1.5014,0;-3.4641,.9953,0;2.6052,1.5109,0;-.8675,1.5031,0;-2.5936,-.5021,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;6.6424,.47,0;7.5071,-.0323,0;7.3259,.6512,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-4.7549,-1.7586,0;4.0896,-.9383,0;4.5919,-.0736,0;-1.4807,.5682,0;-1.9833,1.4328,0;7.0048,-.897,0;6.1401,-.3947,0;6.6837,-2.4452,0;7.186,-1.5805,0;5.4566,-.5759,0;4.9543,-1.4406,0;-3.7094,-.5724,0;-3.2068,-1.4369,0;5.819,-1.9429,0;
Duplicates	DB13367_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13367_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13367_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13367_p7.sdf