CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09082_p7 (8734)

Formula C₂₄H₃₄Cl₂NO₅

MW 487.44

InChIKey DAFYYTQWSAWIGS-PZSTXETNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.5819

PSA 95.76

MR 129.527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.88434

PM7_Total_Energy_ev -5596.90978

PM7_Electronic_Energy_ev -44331.69883

PM7_Dipole_Debye 27.46346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.91

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 535.86

PM7_COSMO_Volue_cubic_ang 591.48

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 10.91

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -7.2215

PM7_Electronigativity_ev 7.2215

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 7.06927778907415

OPENEYE_Name 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]ammonium

SMILES c1cc(c(c(c1)Cl)COCCOCCCCCC[NH2+]CC(c2ccc(c(c2)CO)O)O)Cl

Canonical_SMILES OCc1cc(ccc1O)[C@H](C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl)O

InChI 1/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/fC24H34Cl2NO5/h27H/q+1

InChI_3D 1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/t24-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,4,5,2,3,19,21,23,22,6,20,13,14,7,8,9,11,12,10,24,31,32,25,27,26,28,30,29/E:(6,7)(21,22)(25,26)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s6;;s3d8;s4d9;d5s9;s8;s9;;s15;s15;s16;s17;;s18;;s22;s7s20;s19s20;s10;s13;s24;s14s22;s21s23;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s25;/rC:-.8675,.4975,0;13.88,9.9644,0;14.752,10.4644,0;;-.8675,1.5027,0;14.7431,8.4593,0;13.88,8.9643,0;15.6151,8.9593,0;.8675,1.5027,0;15.624,9.9644,0;.8675,.4975,0;0,2.0104,0;16.4781,8.4542,0;1.735,2.0001,0;8.675,5.9797,0;7.8075,5.4822,0;9.5425,6.4771,0;6.94,4.9848,0;10.41,6.9746,0;12.145,7.9695,0;6.0725,4.4874,0;3.47,2.995,0;4.3375,3.4925,0;13.0125,8.4669,0;11.2775,7.472,0;16.4915,10.4618,0;17.3412,7.9491,0;13.5099,7.5994,0;2.6025,2.4976,0;5.205,3.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;13.4474,10.215,0;14.752,10.9644,0;0,-.5,0;-1.3012,1.7514,0;14.7409,7.9593,0;16.7307,8.8857,0;16.2256,8.0227,0;1.4863,2.4339,0;1.9837,1.5664,0;8.4263,6.4134,0;8.9237,5.5459,0;8.0562,5.0485,0;7.5588,5.916,0;9.2937,6.9109,0;9.7912,6.0434,0;7.1887,4.5511,0;6.6913,5.4185,0;10.1612,7.4083,0;10.6587,6.5408,0;12.3937,7.5357,0;11.8962,8.4032,0;6.3212,4.0536,0;5.8238,4.9211,0;3.7187,2.5613,0;3.2213,3.4288,0;4.0888,3.9262,0;4.5862,3.0587,0;12.7637,8.9006,0;11.0287,7.9058,0;16.4929,10.9618,0;17.7757,8.1965,0;13.2586,7.1671,0;11.5262,7.0383,0;

Duplicates DB09082_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p7.sdf

Formula	C₂₄H₃₄Cl₂NO₅
MW	487.44
InChIKey	DAFYYTQWSAWIGS-PZSTXETNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.5819
PSA	95.76
MR	129.527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.88434
PM7_Total_Energy_ev	-5596.90978
PM7_Electronic_Energy_ev	-44331.69883
PM7_Dipole_Debye	27.46346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.91
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	535.86
PM7_COSMO_Volue_cubic_ang	591.48
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	10.91
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-7.2215
PM7_Electronigativity_ev	7.2215
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	7.06927778907415
OPENEYE_Name	6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]ammonium
SMILES	c1cc(c(c(c1)Cl)COCCOCCCCCC[NH2+]CC(c2ccc(c(c2)CO)O)O)Cl
Canonical_SMILES	OCc1cc(ccc1O)[C@H](C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl)O
InChI	1/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/fC24H34Cl2NO5/h27H/q+1
InChI_3D	1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/t24-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,4,5,2,3,19,21,23,22,6,20,13,14,7,8,9,11,12,10,24,31,32,25,27,26,28,30,29/E:(6,7)(21,22)(25,26)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s6;;s3d8;s4d9;d5s9;s8;s9;;s15;s15;s16;s17;;s18;;s22;s7s20;s19s20;s10;s13;s24;s14s22;s21s23;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s25;/rC:-.8675,.4975,0;13.88,9.9644,0;14.752,10.4644,0;;-.8675,1.5027,0;14.7431,8.4593,0;13.88,8.9643,0;15.6151,8.9593,0;.8675,1.5027,0;15.624,9.9644,0;.8675,.4975,0;0,2.0104,0;16.4781,8.4542,0;1.735,2.0001,0;8.675,5.9797,0;7.8075,5.4822,0;9.5425,6.4771,0;6.94,4.9848,0;10.41,6.9746,0;12.145,7.9695,0;6.0725,4.4874,0;3.47,2.995,0;4.3375,3.4925,0;13.0125,8.4669,0;11.2775,7.472,0;16.4915,10.4618,0;17.3412,7.9491,0;13.5099,7.5994,0;2.6025,2.4976,0;5.205,3.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;13.4474,10.215,0;14.752,10.9644,0;0,-.5,0;-1.3012,1.7514,0;14.7409,7.9593,0;16.7307,8.8857,0;16.2256,8.0227,0;1.4863,2.4339,0;1.9837,1.5664,0;8.4263,6.4134,0;8.9237,5.5459,0;8.0562,5.0485,0;7.5588,5.916,0;9.2937,6.9109,0;9.7912,6.0434,0;7.1887,4.5511,0;6.6913,5.4185,0;10.1612,7.4083,0;10.6587,6.5408,0;12.3937,7.5357,0;11.8962,8.4032,0;6.3212,4.0536,0;5.8238,4.9211,0;3.7187,2.5613,0;3.2213,3.4288,0;4.0888,3.9262,0;4.5862,3.0587,0;12.7637,8.9006,0;11.0287,7.9058,0;16.4929,10.9618,0;17.7757,8.1965,0;13.2586,7.1671,0;11.5262,7.0383,0;
Duplicates	DB09082_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p7.sdf