CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00220_p0 (156)

Formula C₃₂H₄₅N₃O₄S

MW 567.79

InChIKey QAGYKUNXZHXKMR-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 5.4673

PSA 127.2

MR 166.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.47483

PM7_Total_Energy_ev -6456.04427

PM7_Electronic_Energy_ev -74166.52563

PM7_Dipole_Debye 2.44672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 508.56

PM7_COSMO_Volue_cubic_ang 731.89

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.444428619673339

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]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccc(cc1)SCC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)c4cccc(c4C)O

Canonical_SMILES O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[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)/f/h33-34H

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)/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:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.4958,6.8602,0;7.6256,6.3673,0;9.3606,6.358,0;8.7213,-.6186,0;8.2297,.2523,0;9.7265,-.6254,0;7.6203,5.3621,0;9.3552,5.3528,0;8.7331,1.1164,0;9.7383,1.1095,0;10.2401,.2386,0;8.485,4.8498,0;8.2377,1.985,0;5.2055,.2877,0;;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;10.2416,1.9736,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;5.005,1.8683,0;7.611,3.3544,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;7.2377,1.9904,0;5.8443,-.4817,0;8.7423,2.8484,0;5.5523,1.2256,0;11.24,.2318,0;5.3783,3.2324,0;8.4797,3.8498,0;8.4984,7.3601,0;7.1943,6.6202,0;9.7946,6.6064,0;8.4678,-1.0495,0;7.7297,.2556,0;9.9723,-1.0609,0;7.1852,5.1157,0;9.7877,5.1018,0;-.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;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;10.6736,1.722,0;9.8095,2.2253,0;10.4932,2.4057,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;4.7573,2.3026,0;5.2527,1.434,0;7.8587,2.9201,0;7.3633,3.7888,0;6.4947,3.2934,0;6.1214,1.9293,0;6.9854,1.5587,0;6.3371,-.3974,0;11.4871,-.2029,0;4.8783,3.235,0;

Duplicates DB00220_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p0.sdf

Formula	C₃₂H₄₅N₃O₄S
MW	567.79
InChIKey	QAGYKUNXZHXKMR-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	5.4673
PSA	127.2
MR	166.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.47483
PM7_Total_Energy_ev	-6456.04427
PM7_Electronic_Energy_ev	-74166.52563
PM7_Dipole_Debye	2.44672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	508.56
PM7_COSMO_Volue_cubic_ang	731.89
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.444428619673339
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]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)SCC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)c4cccc(c4C)O
Canonical_SMILES	O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[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)/f/h33-34H
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)/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:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.4958,6.8602,0;7.6256,6.3673,0;9.3606,6.358,0;8.7213,-.6186,0;8.2297,.2523,0;9.7265,-.6254,0;7.6203,5.3621,0;9.3552,5.3528,0;8.7331,1.1164,0;9.7383,1.1095,0;10.2401,.2386,0;8.485,4.8498,0;8.2377,1.985,0;5.2055,.2877,0;;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;10.2416,1.9736,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;5.005,1.8683,0;7.611,3.3544,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;7.2377,1.9904,0;5.8443,-.4817,0;8.7423,2.8484,0;5.5523,1.2256,0;11.24,.2318,0;5.3783,3.2324,0;8.4797,3.8498,0;8.4984,7.3601,0;7.1943,6.6202,0;9.7946,6.6064,0;8.4678,-1.0495,0;7.7297,.2556,0;9.9723,-1.0609,0;7.1852,5.1157,0;9.7877,5.1018,0;-.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;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;10.6736,1.722,0;9.8095,2.2253,0;10.4932,2.4057,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;4.7573,2.3026,0;5.2527,1.434,0;7.8587,2.9201,0;7.3633,3.7888,0;6.4947,3.2934,0;6.1214,1.9293,0;6.9854,1.5587,0;6.3371,-.3974,0;11.4871,-.2029,0;4.8783,3.235,0;
Duplicates	DB00220_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00220_p0.sdf