CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00503 (537)

Formula C₃₇H₄₈N₆O₅S₂

MW 720.94

InChIKey NCDNCNXCDXHOMX-MQJQSTMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.39

logP 7.0779

PSA 202.26

MR 197.824

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.82389

PM7_Total_Energy_ev -8140.5615

PM7_Electronic_Energy_ev -104318.38104

PM7_Dipole_Debye 4.28396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 590.84

PM7_COSMO_Volue_cubic_ang 920.13

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 3.017436855036855

OPENEYE_Name thiazol-5-ylmethyl ~{N}-[(1~{S},2~{S},4~{S})-1-benzyl-2-hydroxy-4-[[(2~{S})-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

SMILES c1ccc(cc1)CC(CC(C(Cc2ccccc2)NC(=O)OCc3cncs3)O)NC(=O)C(C(C)C)NC(=O)N(C)Cc4csc(n4)C(C)C

Canonical_SMILES O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1

InChI 1/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/f/h39,41-42H

InChI_3D 1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

AuxInfo 1/1/N:24,25,22,23,26,1,2,3,4,5,6,7,8,9,10,27,28,31,11,29,30,12,13,34,32,14,15,35,16,17,36,37,33,19,18,20,21,38,40,39,42,41,43,47,44,45,46,48,49,50/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d12;d11;;;;;;;;;;s14;s15;s16;s17;;s18s22s23;s19;s24s25s33;s27s31;s28;s31s36;s11d13;s16d18;s19s35;s20s33;s21s36;s20s26s29;d19;d20;d21;s37;s21s30;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s40;s41;s42;s47;/rC:-6.8874,-4.6449,0;-8.0438,3.7498,0;-7.0985,-3.6674,0;-5.9371,-4.9563,0;-7.0663,3.9609,0;-8.3552,2.7995,0;-6.3518,-2.9945,0;-5.1903,-4.2834,0;-6.3934,3.2142,0;-7.6823,2.0527,0;;-2.5628,-7.753,0;1.3131,.9519,0;-5.3939,-3.2991,0;-6.698,2.2563,0;-1.8949,-7.0087,0;-.3065,.9519,0;-1.0839,-8.4131,0;-1.7034,-1.9928,0;-1.5686,-4.3831,0;-3.6651,1.1313,0;-1.0093,-9.8254,0;.3284,-8.3386,0;.3783,-2.8091,0;.3048,-4.2214,0;-3.2627,-4.7439,0;-4.0938,-2.1276,0;-6.0286,1.5134,0;-2.1032,-6.0306,0;-1.9711,1.492,0;-4.0203,-.7153,0;-.3404,-9.082,0;-1.034,-2.7356,0;-.3646,-3.4785,0;-3.3509,-1.4582,0;-5.3592,.7705,0;-4.6898,.0276,0;1.0014,0,0;-.9805,-7.4168,0;-2.6815,-2.201,0;-1.7769,-3.4051,0;-4.6163,1.4399,0;-2.3115,-5.0525,0;-1.3948,-1.0416,0;-.6175,-4.6918,0;-3.4568,.1532,0;-5.4327,-.6418,0;-2.9222,1.8007,0;-2.0665,-8.6214,0;.5007,1.5426,0;-7.2588,-4.9796,0;-8.3785,4.1212,0;-7.5743,-3.5137,0;-5.8336,-5.4455,0;-6.9127,4.4367,0;-8.8444,2.696,0;-6.4573,-2.5057,0;-4.7152,-4.4391,0;-5.9047,3.3197,0;-7.8381,1.5776,0;-.2944,-.4041,0;-3.06,-7.7001,0;1.7888,1.1058,0;-1.381,-9.491,0;-.6376,-10.1598,0;-1.3437,-10.1971,0;.7001,-8.673,0;-.0433,-8.0041,0;.6628,-7.9669,0;.0436,-2.4377,0;.713,-3.1806,0;.7497,-2.4744,0;.6762,-3.8867,0;-.0666,-4.5561,0;.6395,-4.5929,0;-3.1084,-4.2683,0;-3.417,-5.2195,0;-3.7383,-4.5896,0;-4.4285,-1.7561,0;-3.7591,-2.499,0;-5.6572,1.8481,0;-6.4,1.1787,0;-1.6142,-5.9265,0;-2.5923,-6.1348,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-4.3918,-1.05,0;-3.6489,-.3806,0;.0313,-9.4164,0;-.6626,-2.4009,0;-.7361,-3.8132,0;-2.9795,-1.1234,0;-5.7306,.4358,0;-4.3183,.3623,0;-2.8358,-2.6766,0;-2.2525,-3.2507,0;-4.7204,1.929,0;-5.3285,-1.1308,0;

Duplicates DB00503

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00503.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00503.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00503.sdf

Formula	C₃₇H₄₈N₆O₅S₂
MW	720.94
InChIKey	NCDNCNXCDXHOMX-MQJQSTMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.39
logP	7.0779
PSA	202.26
MR	197.824
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.82389
PM7_Total_Energy_ev	-8140.5615
PM7_Electronic_Energy_ev	-104318.38104
PM7_Dipole_Debye	4.28396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	590.84
PM7_COSMO_Volue_cubic_ang	920.13
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	3.017436855036855
OPENEYE_Name	thiazol-5-ylmethyl ~{N}-[(1~{S},2~{S},4~{S})-1-benzyl-2-hydroxy-4-[[(2~{S})-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(CC(C(Cc2ccccc2)NC(=O)OCc3cncs3)O)NC(=O)C(C(C)C)NC(=O)N(C)Cc4csc(n4)C(C)C
Canonical_SMILES	O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1
InChI	1/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/f/h39,41-42H
InChI_3D	1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
AuxInfo	1/1/N:24,25,22,23,26,1,2,3,4,5,6,7,8,9,10,27,28,31,11,29,30,12,13,34,32,14,15,35,16,17,36,37,33,19,18,20,21,38,40,39,42,41,43,47,44,45,46,48,49,50/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d12;d11;;;;;;;;;;s14;s15;s16;s17;;s18s22s23;s19;s24s25s33;s27s31;s28;s31s36;s11d13;s16d18;s19s35;s20s33;s21s36;s20s26s29;d19;d20;d21;s37;s21s30;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s40;s41;s42;s47;/rC:-6.8874,-4.6449,0;-8.0438,3.7498,0;-7.0985,-3.6674,0;-5.9371,-4.9563,0;-7.0663,3.9609,0;-8.3552,2.7995,0;-6.3518,-2.9945,0;-5.1903,-4.2834,0;-6.3934,3.2142,0;-7.6823,2.0527,0;;-2.5628,-7.753,0;1.3131,.9519,0;-5.3939,-3.2991,0;-6.698,2.2563,0;-1.8949,-7.0087,0;-.3065,.9519,0;-1.0839,-8.4131,0;-1.7034,-1.9928,0;-1.5686,-4.3831,0;-3.6651,1.1313,0;-1.0093,-9.8254,0;.3284,-8.3386,0;.3783,-2.8091,0;.3048,-4.2214,0;-3.2627,-4.7439,0;-4.0938,-2.1276,0;-6.0286,1.5134,0;-2.1032,-6.0306,0;-1.9711,1.492,0;-4.0203,-.7153,0;-.3404,-9.082,0;-1.034,-2.7356,0;-.3646,-3.4785,0;-3.3509,-1.4582,0;-5.3592,.7705,0;-4.6898,.0276,0;1.0014,0,0;-.9805,-7.4168,0;-2.6815,-2.201,0;-1.7769,-3.4051,0;-4.6163,1.4399,0;-2.3115,-5.0525,0;-1.3948,-1.0416,0;-.6175,-4.6918,0;-3.4568,.1532,0;-5.4327,-.6418,0;-2.9222,1.8007,0;-2.0665,-8.6214,0;.5007,1.5426,0;-7.2588,-4.9796,0;-8.3785,4.1212,0;-7.5743,-3.5137,0;-5.8336,-5.4455,0;-6.9127,4.4367,0;-8.8444,2.696,0;-6.4573,-2.5057,0;-4.7152,-4.4391,0;-5.9047,3.3197,0;-7.8381,1.5776,0;-.2944,-.4041,0;-3.06,-7.7001,0;1.7888,1.1058,0;-1.381,-9.491,0;-.6376,-10.1598,0;-1.3437,-10.1971,0;.7001,-8.673,0;-.0433,-8.0041,0;.6628,-7.9669,0;.0436,-2.4377,0;.713,-3.1806,0;.7497,-2.4744,0;.6762,-3.8867,0;-.0666,-4.5561,0;.6395,-4.5929,0;-3.1084,-4.2683,0;-3.417,-5.2195,0;-3.7383,-4.5896,0;-4.4285,-1.7561,0;-3.7591,-2.499,0;-5.6572,1.8481,0;-6.4,1.1787,0;-1.6142,-5.9265,0;-2.5923,-6.1348,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-4.3918,-1.05,0;-3.6489,-.3806,0;.0313,-9.4164,0;-.6626,-2.4009,0;-.7361,-3.8132,0;-2.9795,-1.1234,0;-5.7306,.4358,0;-4.3183,.3623,0;-2.8358,-2.6766,0;-2.2525,-3.2507,0;-4.7204,1.929,0;-5.3285,-1.1308,0;
Duplicates	DB00503
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00503.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00503.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00503.sdf