CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11729_p0 (9432)

Formula C₂₈H₃₈N₂O₇S

MW 546.68

InChIKey CZGVOBIGEBDYTP-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.54

logP 5.7086

PSA 150.41

MR 149.117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.67117

PM7_Total_Energy_ev -6568.56799

PM7_Electronic_Energy_ev -66063.37338

PM7_Dipole_Debye 5.80087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 527.77

PM7_COSMO_Volue_cubic_ang 663.33

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.7617329450451455

OPENEYE_Name 3-[[(3~{R},5~{R})-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-8-yl]methylamino]pentanedioic acid

SMILES c1ccc(cc1)C2c3cc(c(cc3S(=O)(=O)CC(N2)(CC)CCCC)CNC(CC(=O)O)CC(=O)O)OC

Canonical_SMILES CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CNC(CC(=O)O)CC(=O)O

InChI 1/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1

AuxInfo 1/1/N:19,18,20,26,24,27,1,2,3,4,5,25,7,22,23,6,21,15,8,10,28,9,11,12,13,14,16,17,30,29,31,35,32,36,33,34,37,38/E:(8,9)(10,11)(14,15)(25,26)(31,32,33,34)(35,36)/gE:(1,2)/F:19,18,20,26,24,27,1,2,3,4,5,25,7,22,23,6,21,15,8,10,28,9,11,12,13,14,16,17,30,29,35,31,36,32,33,34,37,38/E:(8,9)(10,11)(14,15)(25,26)(31,33)(32,34)(35,36)/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d10;d7s9;;;;s8s9;s15;;;;s10;s13;s14;s17s18;s17;s19;s25s26;s22s23;s16s17;s21s28;d13;d14;;;s13;s14;s11s20;s12s15d33d34;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0837,-1.0052,0;3.0895,1.006,0;.6683,-2.7146,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;7.6994,2.4833,0;4.7034,3.495,0;.4384,.9159,0;1.4241,-1.1362,0;;-2.1531,-1.7108,0;-3.7146,2.9604,0;4.8164,-2.0112,0;4.8276,.9945,0;6.6995,2.4872,0;4.6995,2.495,0;-1.3701,-1.0887,0;-1.3685,1.0907,0;-2.9326,2.3372,0;-2.1506,1.7139,0;5.6995,2.4911,0;.436,-.9143,0;5.6955,1.4911,0;8.1961,1.6153,0;3.8393,3.9984,0;.9967,2.0435,0;2.2129,1.7626,0;8.2028,3.3473,0;5.5714,3.9916,0;4.8206,-1.0112,0;1.429,1.1418,0;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.0816,-1.5052,0;3.0902,1.506,0;-.0492,1.0264,0;.4381,1.4159,0;1.8153,-1.4476,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-2.5445,-2.0219,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;5.3164,-2.0133,0;4.3164,-2.0091,0;4.8143,-2.5112,0;4.5793,1.4285,0;5.0759,.5605,0;6.6975,1.9872,0;6.7014,2.9872,0;4.6975,1.995,0;4.1995,2.497,0;-1.0591,-1.4802,0;-1.6812,-.6972,0;-1.0569,1.4817,0;-1.6802,.6997,0;-3.2442,1.9462,0;-2.621,2.7282,0;-1.8389,2.105,0;-2.4622,1.3229,0;5.7014,2.9911,0;.1242,-1.3052,0;6.1276,1.2394,0;8.7028,3.3454,0;5.5733,4.4916,0;

Duplicates DB11729_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11729_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11729_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11729_p0.sdf

Formula	C₂₈H₃₈N₂O₇S
MW	546.68
InChIKey	CZGVOBIGEBDYTP-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.54
logP	5.7086
PSA	150.41
MR	149.117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.67117
PM7_Total_Energy_ev	-6568.56799
PM7_Electronic_Energy_ev	-66063.37338
PM7_Dipole_Debye	5.80087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	527.77
PM7_COSMO_Volue_cubic_ang	663.33
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.7617329450451455
OPENEYE_Name	3-[[(3~{R},5~{R})-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-8-yl]methylamino]pentanedioic acid
SMILES	c1ccc(cc1)C2c3cc(c(cc3S(=O)(=O)CC(N2)(CC)CCCC)CNC(CC(=O)O)CC(=O)O)OC
Canonical_SMILES	CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CNC(CC(=O)O)CC(=O)O
InChI	1/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1
AuxInfo	1/1/N:19,18,20,26,24,27,1,2,3,4,5,25,7,22,23,6,21,15,8,10,28,9,11,12,13,14,16,17,30,29,31,35,32,36,33,34,37,38/E:(8,9)(10,11)(14,15)(25,26)(31,32,33,34)(35,36)/gE:(1,2)/F:19,18,20,26,24,27,1,2,3,4,5,25,7,22,23,6,21,15,8,10,28,9,11,12,13,14,16,17,30,29,35,31,36,32,33,34,37,38/E:(8,9)(10,11)(14,15)(25,26)(31,33)(32,34)(35,36)/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d10;d7s9;;;;s8s9;s15;;;;s10;s13;s14;s17s18;s17;s19;s25s26;s22s23;s16s17;s21s28;d13;d14;;;s13;s14;s11s20;s12s15d33d34;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;/rC:-.2,-4.5278,0;-.7675,-3.7044,0;.7973,-4.4538,0;-.3334,-2.7978,0;1.2314,-3.5471,0;3.0837,-1.0052,0;3.0895,1.006,0;.6683,-2.7146,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;7.6994,2.4833,0;4.7034,3.495,0;.4384,.9159,0;1.4241,-1.1362,0;;-2.1531,-1.7108,0;-3.7146,2.9604,0;4.8164,-2.0112,0;4.8276,.9945,0;6.6995,2.4872,0;4.6995,2.495,0;-1.3701,-1.0887,0;-1.3685,1.0907,0;-2.9326,2.3372,0;-2.1506,1.7139,0;5.6995,2.4911,0;.436,-.9143,0;5.6955,1.4911,0;8.1961,1.6153,0;3.8393,3.9984,0;.9967,2.0435,0;2.2129,1.7626,0;8.2028,3.3473,0;5.5714,3.9916,0;4.8206,-1.0112,0;1.429,1.1418,0;-.4159,-4.9788,0;-1.266,-3.7436,0;1.0793,-4.8667,0;-.6172,-2.3861,0;1.7301,-3.5101,0;3.0816,-1.5052,0;3.0902,1.506,0;-.0492,1.0264,0;.4381,1.4159,0;1.8153,-1.4476,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;-2.5445,-2.0219,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;5.3164,-2.0133,0;4.3164,-2.0091,0;4.8143,-2.5112,0;4.5793,1.4285,0;5.0759,.5605,0;6.6975,1.9872,0;6.7014,2.9872,0;4.6975,1.995,0;4.1995,2.497,0;-1.0591,-1.4802,0;-1.6812,-.6972,0;-1.0569,1.4817,0;-1.6802,.6997,0;-3.2442,1.9462,0;-2.621,2.7282,0;-1.8389,2.105,0;-2.4622,1.3229,0;5.7014,2.9911,0;.1242,-1.3052,0;6.1276,1.2394,0;8.7028,3.3454,0;5.5733,4.4916,0;
Duplicates	DB11729_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11729_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11729_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11729_p0.sdf