CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17050_p0 (13304)

Formula C₂₆H₃₆ClN₃O₆S

MW 554.1

InChIKey BKVIWGRFRKLFIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 5.7333

PSA 128.57

MR 149.74

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.30026

PM7_Total_Energy_ev -6453.16531

PM7_Electronic_Energy_ev -65929.37306

PM7_Dipole_Debye 3.27795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 482.18

PM7_COSMO_Volue_cubic_ang 660.04

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.4409629224410407

OPENEYE_Name ~{N}-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxo-propyl]-1-piperidyl]ethyl]methanesulfonamide

SMILES c1c(c(cc(c1Cl)N)OCc2cc(cc(c2)OC)OC)C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C

Canonical_SMILES COc1cc(COc2cc(N)c(cc2C(=O)CCC2CCN(CC2)CCNS(=O)(=O)C)Cl)cc(c1)OC

InChI 1/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3

InChI_3D 1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3

AuxInfo 1/0/N:19,20,21,24,23,14,15,26,16,17,25,2,3,5,1,4,22,18,7,9,10,6,12,8,13,11,37,28,29,27,30,31,32,33,34,35,36/E:(1,2)(6,7)(9,10)(12,13)(20,21)(32,33)(34,35)/CRV:37.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s4;s2d5;d3s5;d4s6;s1d8;s6;;;s14;s15;s14s15;;;;s7;s13;s18s23;;s25;s16s17s25;s8;s26;d13;;;s9s19;s10s20;s11s22;s21s29d31d32;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:1.0749,-3.9894,0;4.47,-1.6309,0;6.1017,-2.2211,0;2.3668,-5.5229,0;5.7971,-.513,0;2.0647,-3.8144,0;5.1121,-2.3975,0;1.377,-5.6979,0;4.8075,-.6895,0;6.4492,-1.2779,0;2.7057,-4.582,0;.726,-4.932,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.501,1.0152,0;8.0779,-1.8672,0;-1.7321,6.0104,0;4.7705,-3.3374,0;1.7656,-2.1083,0;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1.0382,-6.6387,0;0,5.0104,0;3.3926,-2.7023,0;-.366,6.3764,0;-1.366,4.6444,0;4.1621,.0744,0;7.4337,-1.1024,0;4.429,-4.2773,0;-.866,5.5104,0;-.2587,-5.1062,0;.7545,-3.6056,0;3.9778,-1.7186,0;6.4227,-2.6044,0;2.689,-5.9053,0;5.9658,-.0423,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.9714,.8458,0;4.0305,1.1846,0;4.6704,1.4856,0;8.4603,-1.545,0;7.6955,-2.1893,0;8.4001,-2.2496,0;-1.9821,5.5774,0;-2.1651,6.2604,0;-1.4821,6.4434,0;5.2405,-3.5082,0;4.3006,-3.1666,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.3609,-7.0207,0;.5461,-6.7273,0;.433,5.2604,0;

Duplicates DB17050_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p0.sdf

Formula	C₂₆H₃₆ClN₃O₆S
MW	554.1
InChIKey	BKVIWGRFRKLFIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	5.7333
PSA	128.57
MR	149.74
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.30026
PM7_Total_Energy_ev	-6453.16531
PM7_Electronic_Energy_ev	-65929.37306
PM7_Dipole_Debye	3.27795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	482.18
PM7_COSMO_Volue_cubic_ang	660.04
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.4409629224410407
OPENEYE_Name	~{N}-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxo-propyl]-1-piperidyl]ethyl]methanesulfonamide
SMILES	c1c(c(cc(c1Cl)N)OCc2cc(cc(c2)OC)OC)C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C
Canonical_SMILES	COc1cc(COc2cc(N)c(cc2C(=O)CCC2CCN(CC2)CCNS(=O)(=O)C)Cl)cc(c1)OC
InChI	1/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3
InChI_3D	1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3
AuxInfo	1/0/N:19,20,21,24,23,14,15,26,16,17,25,2,3,5,1,4,22,18,7,9,10,6,12,8,13,11,37,28,29,27,30,31,32,33,34,35,36/E:(1,2)(6,7)(9,10)(12,13)(20,21)(32,33)(34,35)/CRV:37.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s4;s2d5;d3s5;d4s6;s1d8;s6;;;s14;s15;s14s15;;;;s7;s13;s18s23;;s25;s16s17s25;s8;s26;d13;;;s9s19;s10s20;s11s22;s21s29d31d32;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:1.0749,-3.9894,0;4.47,-1.6309,0;6.1017,-2.2211,0;2.3668,-5.5229,0;5.7971,-.513,0;2.0647,-3.8144,0;5.1121,-2.3975,0;1.377,-5.6979,0;4.8075,-.6895,0;6.4492,-1.2779,0;2.7057,-4.582,0;.726,-4.932,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.501,1.0152,0;8.0779,-1.8672,0;-1.7321,6.0104,0;4.7705,-3.3374,0;1.7656,-2.1083,0;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1.0382,-6.6387,0;0,5.0104,0;3.3926,-2.7023,0;-.366,6.3764,0;-1.366,4.6444,0;4.1621,.0744,0;7.4337,-1.1024,0;4.429,-4.2773,0;-.866,5.5104,0;-.2587,-5.1062,0;.7545,-3.6056,0;3.9778,-1.7186,0;6.4227,-2.6044,0;2.689,-5.9053,0;5.9658,-.0423,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.9714,.8458,0;4.0305,1.1846,0;4.6704,1.4856,0;8.4603,-1.545,0;7.6955,-2.1893,0;8.4001,-2.2496,0;-1.9821,5.5774,0;-2.1651,6.2604,0;-1.4821,6.4434,0;5.2405,-3.5082,0;4.3006,-3.1666,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.3609,-7.0207,0;.5461,-6.7273,0;.433,5.2604,0;
Duplicates	DB17050_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p0.sdf