CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17050_p7 (13305)

Formula C₂₆H₃₇ClN₃O₆S

MW 555.11

InChIKey BKVIWGRFRKLFIO-ONVJYJBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 5.9475

PSA 129.77

MR 150.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.76045

PM7_Total_Energy_ev -6460.89175

PM7_Electronic_Energy_ev -67104.05105

PM7_Dipole_Debye 15.8344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev -3.147

PM7_COSMO_Area_square_ang 484.3

PM7_COSMO_Volue_cubic_ang 663.13

PM7_Electron_Affinity_ev 3.147

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -6.918

PM7_Electronigativity_ev 6.918

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 6.3456276849642

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

SMILES c1c(c(cc(c1Cl)N)OCc2cc(cc(c2)OC)OC)C(=O)CCC3CC[NH+](CC3)CCNS(=O)(=O)C

Canonical_SMILES COc1cc(COc2cc(N)c(cc2C(=O)CC[C@@H]2CC[N@H+](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/p+1/fC26H37ClN3O6S/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:37.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.385,4.5272,0;4.7705,-3.3374,0;1.7656,-2.1083,0;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.0382,-6.6387,0;-2.4161,4.8783,0;3.3926,-2.7023,0;-3.5761,5.6872,0;-3.225,3.7183,0;4.1621,.0744,0;7.4337,-1.1024,0;4.429,-4.2773,0;-3.4006,4.7027,0;-.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;-4.2972,4.0349,0;-4.4728,5.0194,0;-4.8773,4.4394,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.3609,-7.0207,0;.5461,-6.7273,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates DB17050_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p7.sdf

Formula	C₂₆H₃₇ClN₃O₆S
MW	555.11
InChIKey	BKVIWGRFRKLFIO-ONVJYJBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	5.9475
PSA	129.77
MR	150.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.76045
PM7_Total_Energy_ev	-6460.89175
PM7_Electronic_Energy_ev	-67104.05105
PM7_Dipole_Debye	15.8344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	-3.147
PM7_COSMO_Area_square_ang	484.3
PM7_COSMO_Volue_cubic_ang	663.13
PM7_Electron_Affinity_ev	3.147
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-6.918
PM7_Electronigativity_ev	6.918
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	6.3456276849642
OPENEYE_Name	~{N}-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxo-propyl]piperidin-1-ium-1-yl]ethyl]methanesulfonamide
SMILES	c1c(c(cc(c1Cl)N)OCc2cc(cc(c2)OC)OC)C(=O)CCC3CC[NH+](CC3)CCNS(=O)(=O)C
Canonical_SMILES	COc1cc(COc2cc(N)c(cc2C(=O)CC[C@@H]2CC[N@H+](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/p+1/fC26H37ClN3O6S/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:37.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.385,4.5272,0;4.7705,-3.3374,0;1.7656,-2.1083,0;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.0382,-6.6387,0;-2.4161,4.8783,0;3.3926,-2.7023,0;-3.5761,5.6872,0;-3.225,3.7183,0;4.1621,.0744,0;7.4337,-1.1024,0;4.429,-4.2773,0;-3.4006,4.7027,0;-.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;-4.2972,4.0349,0;-4.4728,5.0194,0;-4.8773,4.4394,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.3609,-7.0207,0;.5461,-6.7273,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	DB17050_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17050_p7.sdf