CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09082_p0 (8733)

Formula C₂₄H₃₃Cl₂NO₅

MW 486.43

InChIKey DAFYYTQWSAWIGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.999

PSA 91.18

MR 128.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.62657

PM7_Total_Energy_ev -5589.40758

PM7_Electronic_Energy_ev -43573.23624

PM7_Dipole_Debye 2.71073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 534.14

PM7_COSMO_Volue_cubic_ang 588.25

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.665860238580506

OPENEYE_Name 4-[(1~{R})-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol

SMILES c1cc(c(c(c1)Cl)COCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O)Cl

Canonical_SMILES OCc1cc(ccc1O)[C@H](CNCCCCCCOCCOCc1c(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

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/t24-/m0/s1

AuxInfo 1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;10.4203,10.9721,0;10.4233,11.9773,0;;-.8675,1.5027,0;12.1553,10.9669,0;11.2863,10.472,0;12.1582,11.9721,0;.8675,1.5027,0;11.2922,12.4824,0;.8675,.4975,0;0,2.0104,0;13.0272,12.467,0;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;11.2804,8.472,0;6.0725,4.4874,0;3.47,2.995,0;4.3375,3.4925,0;11.2834,9.472,0;11.2775,7.472,0;11.2952,13.4824,0;13.8962,12.9619,0;12.2834,9.4691,0;2.6025,2.4976,0;5.205,3.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;9.9869,10.7227,0;9.9902,12.2273,0;0,-.5,0;-1.3012,1.7514,0;12.5872,10.715,0;12.7798,12.9015,0;13.2746,12.0325,0;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;11.7804,8.4705,0;10.7804,8.4735,0;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;10.7834,9.4735,0;11.7097,7.2207,0;10.8629,13.7337,0;13.8991,13.4619,0;12.5321,9.0353,0;

Duplicates DB09082_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p0.sdf

Formula	C₂₄H₃₃Cl₂NO₅
MW	486.43
InChIKey	DAFYYTQWSAWIGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.999
PSA	91.18
MR	128.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.62657
PM7_Total_Energy_ev	-5589.40758
PM7_Electronic_Energy_ev	-43573.23624
PM7_Dipole_Debye	2.71073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	534.14
PM7_COSMO_Volue_cubic_ang	588.25
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.665860238580506
OPENEYE_Name	4-[(1~{R})-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol
SMILES	c1cc(c(c(c1)Cl)COCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O)Cl
Canonical_SMILES	OCc1cc(ccc1O)[C@H](CNCCCCCCOCCOCc1c(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
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/t24-/m0/s1
AuxInfo	1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;10.4203,10.9721,0;10.4233,11.9773,0;;-.8675,1.5027,0;12.1553,10.9669,0;11.2863,10.472,0;12.1582,11.9721,0;.8675,1.5027,0;11.2922,12.4824,0;.8675,.4975,0;0,2.0104,0;13.0272,12.467,0;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;11.2804,8.472,0;6.0725,4.4874,0;3.47,2.995,0;4.3375,3.4925,0;11.2834,9.472,0;11.2775,7.472,0;11.2952,13.4824,0;13.8962,12.9619,0;12.2834,9.4691,0;2.6025,2.4976,0;5.205,3.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;9.9869,10.7227,0;9.9902,12.2273,0;0,-.5,0;-1.3012,1.7514,0;12.5872,10.715,0;12.7798,12.9015,0;13.2746,12.0325,0;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;11.7804,8.4705,0;10.7804,8.4735,0;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;10.7834,9.4735,0;11.7097,7.2207,0;10.8629,13.7337,0;13.8991,13.4619,0;12.5321,9.0353,0;
Duplicates	DB09082_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09082_p0.sdf