CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12336_p0 (10088)

Formula C₂₉H₃₆N₆O₄S

MW 564.7

InChIKey HSHPBORBOJIXSQ-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 4.8603

PSA 157.7

MR 158.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.28986

PM7_Total_Energy_ev -6522.47704

PM7_Electronic_Energy_ev -69461.35165

PM7_Dipole_Debye 4.04712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 527.18

PM7_COSMO_Volue_cubic_ang 684.64

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.2044000266595574

OPENEYE_Name (2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]-~{N}-(2-oxazol-2-yl-4-phenyl-thiazol-5-yl)pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)c2c(sc(n2)c3ncco3)NC(=O)C4CCCN4C(=O)C(C5CCCCC5)NC(=O)C(C)NC

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(nc1c1ccccc1)c1ncco1)C1CCCCC1)C

InChI 1/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/f/h32,34H

InChI_3D 1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1

AuxInfo 1/1/N:26,27,1,16,2,3,17,18,19,4,5,21,22,20,6,23,7,29,8,25,24,9,28,15,13,11,10,12,14,35,30,34,31,33,32,38,36,37,39,40/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s8;d9;;s11;;;;;s16;s16;;s19;s17;s18;s19;s13s20;s21s22;;;s14s25;s15s26;s6d11;s9d12;s14s23s24;s10s13;s15s28;s27s29;d13;d14;d15;s7s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s33;s34;s35;/rC:5.3504,4.6447,0;5.7586,3.7317,0;4.3563,4.7534,0;5.1666,2.9193,0;3.7643,3.941,0;;-.3065,.9519,0;4.1665,3.0198,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;5.0436,-.0271,0;7.6872,-2.0621,0;7.2047,-3.4887,0;12.1329,-2.6065,0;11.4117,-1.9137,0;11.8993,-3.5788,0;7.9125,.5192,0;6.9167,.4124,0;10.447,-2.1962,0;10.9346,-3.8613,0;8.3188,-.3945,0;6.7082,-.5672,0;10.2035,-3.1715,0;5.8863,-4.0003,0;6.9887,-6.1256,0;8.6022,-2.4655,0;6.8013,-4.4037,0;1.0014,0,0;2.5763,2.2116,0;7.5791,-1.068,0;4.8353,.951,0;8.1988,-3.3805,0;6.3979,-5.3188,0;4.3007,-.6965,0;6.8804,-2.6529,0;6.614,-2.6818,0;.5007,1.5426,0;3.077,.669,0;5.6448,5.0488,0;6.2558,3.6795,0;4.1542,5.2107,0;5.3707,2.4629,0;3.2673,3.9954,0;-.2944,-.4041,0;-.7821,1.1062,0;12.591,-2.8068,0;12.4106,-2.1907,0;11.8151,-1.6184,0;11.1904,-1.4654,0;11.9548,-4.0757,0;12.3983,-3.6099,0;7.8079,1.0082,0;8.388,.6739,0;6.4194,.4644,0;6.916,.9124,0;10.3929,-1.6992,0;9.9481,-2.1622,0;10.5329,-4.1591,0;11.1572,-4.309,0;8.7514,-.1438,0;8.6141,-.7979,0;6.5053,-1.0242,0;9.9271,-3.5881,0;6.088,-3.5428,0;5.6846,-4.4578,0;5.4288,-3.7986,0;7.3921,-5.8302,0;6.5852,-6.421,0;7.284,-6.529,0;8.8039,-2.008,0;7.2588,-4.6054,0;5.2068,1.2857,0;8.4942,-3.784,0;5.9009,-5.3728,0;

Duplicates DB12336_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p0.sdf

Formula	C₂₉H₃₆N₆O₄S
MW	564.7
InChIKey	HSHPBORBOJIXSQ-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	4.8603
PSA	157.7
MR	158.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.28986
PM7_Total_Energy_ev	-6522.47704
PM7_Electronic_Energy_ev	-69461.35165
PM7_Dipole_Debye	4.04712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	527.18
PM7_COSMO_Volue_cubic_ang	684.64
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.2044000266595574
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]-~{N}-(2-oxazol-2-yl-4-phenyl-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)c2c(sc(n2)c3ncco3)NC(=O)C4CCCN4C(=O)C(C5CCCCC5)NC(=O)C(C)NC
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(nc1c1ccccc1)c1ncco1)C1CCCCC1)C
InChI	1/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/f/h32,34H
InChI_3D	1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1
AuxInfo	1/1/N:26,27,1,16,2,3,17,18,19,4,5,21,22,20,6,23,7,29,8,25,24,9,28,15,13,11,10,12,14,35,30,34,31,33,32,38,36,37,39,40/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s8;d9;;s11;;;;;s16;s16;;s19;s17;s18;s19;s13s20;s21s22;;;s14s25;s15s26;s6d11;s9d12;s14s23s24;s10s13;s15s28;s27s29;d13;d14;d15;s7s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s33;s34;s35;/rC:5.3504,4.6447,0;5.7586,3.7317,0;4.3563,4.7534,0;5.1666,2.9193,0;3.7643,3.941,0;;-.3065,.9519,0;4.1665,3.0198,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;5.0436,-.0271,0;7.6872,-2.0621,0;7.2047,-3.4887,0;12.1329,-2.6065,0;11.4117,-1.9137,0;11.8993,-3.5788,0;7.9125,.5192,0;6.9167,.4124,0;10.447,-2.1962,0;10.9346,-3.8613,0;8.3188,-.3945,0;6.7082,-.5672,0;10.2035,-3.1715,0;5.8863,-4.0003,0;6.9887,-6.1256,0;8.6022,-2.4655,0;6.8013,-4.4037,0;1.0014,0,0;2.5763,2.2116,0;7.5791,-1.068,0;4.8353,.951,0;8.1988,-3.3805,0;6.3979,-5.3188,0;4.3007,-.6965,0;6.8804,-2.6529,0;6.614,-2.6818,0;.5007,1.5426,0;3.077,.669,0;5.6448,5.0488,0;6.2558,3.6795,0;4.1542,5.2107,0;5.3707,2.4629,0;3.2673,3.9954,0;-.2944,-.4041,0;-.7821,1.1062,0;12.591,-2.8068,0;12.4106,-2.1907,0;11.8151,-1.6184,0;11.1904,-1.4654,0;11.9548,-4.0757,0;12.3983,-3.6099,0;7.8079,1.0082,0;8.388,.6739,0;6.4194,.4644,0;6.916,.9124,0;10.3929,-1.6992,0;9.9481,-2.1622,0;10.5329,-4.1591,0;11.1572,-4.309,0;8.7514,-.1438,0;8.6141,-.7979,0;6.5053,-1.0242,0;9.9271,-3.5881,0;6.088,-3.5428,0;5.6846,-4.4578,0;5.4288,-3.7986,0;7.3921,-5.8302,0;6.5852,-6.421,0;7.284,-6.529,0;8.8039,-2.008,0;7.2588,-4.6054,0;5.2068,1.2857,0;8.4942,-3.784,0;5.9009,-5.3728,0;
Duplicates	DB12336_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p0.sdf