CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00220_p7 (157)

Formula C₃₂H₄₆N₃O₄S

MW 568.79

InChIKey QAGYKUNXZHXKMR-MTXONMLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 5.6815

PSA 128.4

MR 167.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.92423

PM7_Total_Energy_ev -6463.91897

PM7_Electronic_Energy_ev -75291.42803

PM7_Dipole_Debye 10.11935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.949

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 509.39

PM7_COSMO_Volue_cubic_ang 736.14

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 10.949

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 6.790836726599682

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{R})-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxamide

SMILES c1ccc(cc1)SCC(C(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)c4cccc(c4C)O

Canonical_SMILES O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI 1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/fC32H46N3O4S/h33-35H/q+1

InChI_3D 1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,15,16,4,17,18,7,8,5,6,19,20,28,29,10,22,23,12,9,30,21,11,31,13,14,32,34,35,33,38,39,36,37,40/E:(2,3,4)(6,7)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d9;d6s10;d7s8;s9;;;s15;s15;s16;;;s14s19;s17s19;s18s20s22;s10;;;;;;s29;s28s30;s25s26s27;s20s21s28;s13s30;s14s32;d13;d14;s11;s31;s12s29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;s38;s39;s33;/rC:3.5602,8.7104,0;3.2101,7.7737,0;4.5456,8.8813,0;8.5383,3.1246,0;7.602,3.476,0;9.3129,3.7652,0;3.8519,7,0;5.1873,8.1076,0;7.4326,4.4616,0;8.2072,5.1022,0;9.1513,4.7572,0;4.8437,7.163,0;6.4948,4.8089,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;8.0377,6.0877,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;4.0927,2.6424,0;5.1348,5.4556,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;5.7251,4.1705,0;3.1694,-1.7112,0;6.3268,5.7947,0;4.8006,-1.1287,0;9.9219,5.3945,0;3.5023,3.9275,0;5.4821,6.3934,0;3.241,9.0953,0;2.7171,7.6904,0;4.7186,9.3505,0;8.6209,2.6314,0;7.2167,3.1574,0;9.781,3.5894,0;3.6768,6.5316,0;5.6799,8.1931,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;8.5304,6.1725,0;7.5449,6.003,0;7.9529,6.5805,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;4.5616,2.4687,0;3.6238,2.8161,0;5.6036,5.2819,0;4.6659,5.6293,0;4.3185,4.6916,0;4.9089,3.4065,0;5.8092,3.6776,0;2.6775,-1.6214,0;10.3905,5.2202,0;3.1175,3.6083,0;3.9768,.9121,0;

Duplicates DB00220_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p7.sdf

Formula	C₃₂H₄₆N₃O₄S
MW	568.79
InChIKey	QAGYKUNXZHXKMR-MTXONMLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	5.6815
PSA	128.4
MR	167.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.92423
PM7_Total_Energy_ev	-6463.91897
PM7_Electronic_Energy_ev	-75291.42803
PM7_Dipole_Debye	10.11935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.949
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	509.39
PM7_COSMO_Volue_cubic_ang	736.14
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	10.949
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	6.790836726599682
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{R})-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxamide
SMILES	c1ccc(cc1)SCC(C(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)c4cccc(c4C)O
Canonical_SMILES	O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI	1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/fC32H46N3O4S/h33-35H/q+1
InChI_3D	1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,15,16,4,17,18,7,8,5,6,19,20,28,29,10,22,23,12,9,30,21,11,31,13,14,32,34,35,33,38,39,36,37,40/E:(2,3,4)(6,7)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d9;d6s10;d7s8;s9;;;s15;s15;s16;;;s14s19;s17s19;s18s20s22;s10;;;;;;s29;s28s30;s25s26s27;s20s21s28;s13s30;s14s32;d13;d14;s11;s31;s12s29;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;s38;s39;s33;/rC:3.5602,8.7104,0;3.2101,7.7737,0;4.5456,8.8813,0;8.5383,3.1246,0;7.602,3.476,0;9.3129,3.7652,0;3.8519,7,0;5.1873,8.1076,0;7.4326,4.4616,0;8.2072,5.1022,0;9.1513,4.7572,0;4.8437,7.163,0;6.4948,4.8089,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;8.0377,6.0877,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;4.0927,2.6424,0;5.1348,5.4556,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;5.7251,4.1705,0;3.1694,-1.7112,0;6.3268,5.7947,0;4.8006,-1.1287,0;9.9219,5.3945,0;3.5023,3.9275,0;5.4821,6.3934,0;3.241,9.0953,0;2.7171,7.6904,0;4.7186,9.3505,0;8.6209,2.6314,0;7.2167,3.1574,0;9.781,3.5894,0;3.6768,6.5316,0;5.6799,8.1931,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;8.5304,6.1725,0;7.5449,6.003,0;7.9529,6.5805,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;4.5616,2.4687,0;3.6238,2.8161,0;5.6036,5.2819,0;4.6659,5.6293,0;4.3185,4.6916,0;4.9089,3.4065,0;5.8092,3.6776,0;2.6775,-1.6214,0;10.3905,5.2202,0;3.1175,3.6083,0;3.9768,.9121,0;
Duplicates	DB00220_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p7.sdf