CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00183 (107)

Formula C₃₇H₄₉N₇O₉S

MW 767.9

InChIKey NEYNJQRKHLUJRU-QCLDAOJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 105

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.08

logP 4.175

PSA 276.21

MR 202.296

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.6319

PM7_Total_Energy_ev -9347.33463

PM7_Electronic_Energy_ev -115558.66327

PM7_Dipole_Debye 3.70491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 658.06

PM7_COSMO_Volue_cubic_ang 922.66

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.1905941417550627

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-[3-(~{tert}-butoxycarbonylamino)propanoylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CCNC(=O)OC(C)(C)C

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OC(C)(C)C

InChI 1/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/f/h39,41-44,46H,38H2

InChI_3D 1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,3,4,2,5,7,8,6,9,28,30,31,32,26,27,29,10,12,13,11,14,36,33,34,35,15,20,16,19,17,18,21,37,39,44,38,40,43,41,42,45,50,52,46,49,47,48,51,53,54/E:(1,2,3)(6,7)(10,11)(46,47)/F:22,23,24,25,1,3,4,2,5,7,8,6,9,28,30,31,32,26,27,29,10,12,13,11,14,36,33,34,35,15,20,16,19,17,18,21,37,39,44,38,40,43,41,42,45,52,50,46,49,47,48,51,53,54/E:(1,2,3)(6,7)(10,11)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;;;;;s12;s13;s15;s20;;s28;s30;s16s26;s17s27;s18s29;s19s30;s22s23s24;s10s14;s16;s15s34;s18s33;s19s35;s17s36;s21s31;d15;d16;d17;d18;d19;d20;d21;s20;s21s37;s25s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s41;s42;s43;s44;s52;/rC:6.558,-10.1722,0;;5.8129,-9.5052,0;7.51,-9.866,0;0,1.0058,0;.868,-.4978,0;6.022,-8.5219,0;7.719,-8.8827,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.9761,-8.2057,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;8.3701,-6.4574,0;3.6207,-3.1657,0;6.8568,-4.6022,0;4.2116,-4.5509,0;5.2878,-3.009,0;-1.4436,-3.7595,0;-3.8809,-2.7301,0;-2.4686,-2.6562,0;-3.807,-4.1424,0;1.9763,-7.38,0;7.184,-7.2276,0;3.0028,-1.2636,0;1.2016,-3.8107,0;5.5968,-3.9601,0;2.3094,-5.1689,0;.2506,-4.1197,0;1.3584,-5.4778,0;7.392,-6.2495,0;3.3117,-2.2146,0;5.9058,-4.9111,0;3.2605,-4.8599,0;-3.1378,-3.3993,0;2.6938,1.3169,0;9.0393,-5.7143,0;2.3607,-2.5236,0;7.6,-5.2713,0;4.9547,-5.2201,0;2.9515,-3.9088,0;-.7005,-4.4287,0;2.8958,-4.1709,0;8.6791,-7.4085,0;4.5988,-3.3737,0;7.0648,-3.624,0;4.4195,-3.5728,0;4.3097,-2.801,0;-1.2357,-2.7814,0;5.957,-2.2659,0;-2.3947,-4.0685,0;1.6673,-6.4289,0;6.454,-10.6613,0;-.4327,-.2506,0;5.3376,-9.6603,0;7.8811,-10.2011,0;-.4337,1.2545,0;.8677,-.9978,0;5.6494,-8.1884,0;8.195,-8.7297,0;.868,2.0138,0;3.7858,.5023,0;-3.5463,-2.3586,0;-4.2155,-3.1017,0;-4.2525,-2.3956,0;-2.8402,-2.3216,0;-2.0971,-2.9908,0;-2.1341,-2.2846,0;-4.1785,-3.8078,0;-3.4354,-4.477,0;-4.1416,-4.514,0;2.4518,-7.2255,0;1.5008,-7.5345,0;2.1308,-7.8555,0;6.695,-7.1236,0;7.6731,-7.3316,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0472,-3.3352,0;1.3561,-4.2863,0;5.1213,-4.1145,0;6.0723,-3.8056,0;2.4639,-5.6444,0;2.155,-4.6933,0;.4051,-4.5952,0;.0961,-3.6442,0;.8828,-5.6323,0;1.2039,-5.0023,0;6.9029,-6.1455,0;3.7873,-2.0602,0;6.0603,-5.3867,0;3.415,-5.3354,0;2.8483,1.7924,0;8.8848,-5.2388,0;9.5284,-5.8183,0;1.9891,-2.189,0;8.0755,-5.1168,0;4.8507,-5.7092,0;2.4625,-3.8048,0;-.8045,-4.9177,0;5.8025,-1.7903,0;

Duplicates DB00183

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00183.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00183.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00183.sdf

Formula	C₃₇H₄₉N₇O₉S
MW	767.9
InChIKey	NEYNJQRKHLUJRU-QCLDAOJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	105
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.08
logP	4.175
PSA	276.21
MR	202.296
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.6319
PM7_Total_Energy_ev	-9347.33463
PM7_Electronic_Energy_ev	-115558.66327
PM7_Dipole_Debye	3.70491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	658.06
PM7_COSMO_Volue_cubic_ang	922.66
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.1905941417550627
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-[3-(~{tert}-butoxycarbonylamino)propanoylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CCNC(=O)OC(C)(C)C
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OC(C)(C)C
InChI	1/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/f/h39,41-44,46H,38H2
InChI_3D	1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,3,4,2,5,7,8,6,9,28,30,31,32,26,27,29,10,12,13,11,14,36,33,34,35,15,20,16,19,17,18,21,37,39,44,38,40,43,41,42,45,50,52,46,49,47,48,51,53,54/E:(1,2,3)(6,7)(10,11)(46,47)/F:22,23,24,25,1,3,4,2,5,7,8,6,9,28,30,31,32,26,27,29,10,12,13,11,14,36,33,34,35,15,20,16,19,17,18,21,37,39,44,38,40,43,41,42,45,52,50,46,49,47,48,51,53,54/E:(1,2,3)(6,7)(10,11)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;;;;;s12;s13;s15;s20;;s28;s30;s16s26;s17s27;s18s29;s19s30;s22s23s24;s10s14;s16;s15s34;s18s33;s19s35;s17s36;s21s31;d15;d16;d17;d18;d19;d20;d21;s20;s21s37;s25s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s41;s42;s43;s44;s52;/rC:6.558,-10.1722,0;;5.8129,-9.5052,0;7.51,-9.866,0;0,1.0058,0;.868,-.4978,0;6.022,-8.5219,0;7.719,-8.8827,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.9761,-8.2057,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;8.3701,-6.4574,0;3.6207,-3.1657,0;6.8568,-4.6022,0;4.2116,-4.5509,0;5.2878,-3.009,0;-1.4436,-3.7595,0;-3.8809,-2.7301,0;-2.4686,-2.6562,0;-3.807,-4.1424,0;1.9763,-7.38,0;7.184,-7.2276,0;3.0028,-1.2636,0;1.2016,-3.8107,0;5.5968,-3.9601,0;2.3094,-5.1689,0;.2506,-4.1197,0;1.3584,-5.4778,0;7.392,-6.2495,0;3.3117,-2.2146,0;5.9058,-4.9111,0;3.2605,-4.8599,0;-3.1378,-3.3993,0;2.6938,1.3169,0;9.0393,-5.7143,0;2.3607,-2.5236,0;7.6,-5.2713,0;4.9547,-5.2201,0;2.9515,-3.9088,0;-.7005,-4.4287,0;2.8958,-4.1709,0;8.6791,-7.4085,0;4.5988,-3.3737,0;7.0648,-3.624,0;4.4195,-3.5728,0;4.3097,-2.801,0;-1.2357,-2.7814,0;5.957,-2.2659,0;-2.3947,-4.0685,0;1.6673,-6.4289,0;6.454,-10.6613,0;-.4327,-.2506,0;5.3376,-9.6603,0;7.8811,-10.2011,0;-.4337,1.2545,0;.8677,-.9978,0;5.6494,-8.1884,0;8.195,-8.7297,0;.868,2.0138,0;3.7858,.5023,0;-3.5463,-2.3586,0;-4.2155,-3.1017,0;-4.2525,-2.3956,0;-2.8402,-2.3216,0;-2.0971,-2.9908,0;-2.1341,-2.2846,0;-4.1785,-3.8078,0;-3.4354,-4.477,0;-4.1416,-4.514,0;2.4518,-7.2255,0;1.5008,-7.5345,0;2.1308,-7.8555,0;6.695,-7.1236,0;7.6731,-7.3316,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0472,-3.3352,0;1.3561,-4.2863,0;5.1213,-4.1145,0;6.0723,-3.8056,0;2.4639,-5.6444,0;2.155,-4.6933,0;.4051,-4.5952,0;.0961,-3.6442,0;.8828,-5.6323,0;1.2039,-5.0023,0;6.9029,-6.1455,0;3.7873,-2.0602,0;6.0603,-5.3867,0;3.415,-5.3354,0;2.8483,1.7924,0;8.8848,-5.2388,0;9.5284,-5.8183,0;1.9891,-2.189,0;8.0755,-5.1168,0;4.8507,-5.7092,0;2.4625,-3.8048,0;-.8045,-4.9177,0;5.8025,-1.7903,0;
Duplicates	DB00183
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00183.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00183.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00183.sdf