CompChem-Database: details for selected entry

DB09142_p0 (8775)

FormulaC49H62N10O16S3
MW1143.27
InChIKeyIZTQOLKUZKXIRV-DJVHOLRHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms78
Number_Rings4
Number_Bonds143
Rotat_Bonds43
Unbranched_Chain4
Chiral_Centers7
ONatoms26
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors13
Lipinski_HB_Donors13
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-5.66
logP3.8883
PSA485.78
MR284.408
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-641.62787
PM7_Total_Energy_ev-13976.43674
PM7_Electronic_Energy_ev-196128.04574
PM7_Dipole_Debye3.79167
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.562
PM7_LUMO_Energy_ev-0.58
PM7_COSMO_Area_square_ang895.55
PM7_COSMO_Volue_cubic_ang1367.92
PM7_Electron_Affinity_ev0.58
PM7_Ionization_Energy_ev8.562
PM7_Energy_Gap_ev7.982
PM7_Global_Hardness_ev3.991
PM7_Global_Softness_ev0.2505637684790779
PM7_Chemical_Potential_ev-4.571
PM7_Electronigativity_ev4.571
PM7_Back_Donation_Energy_ev-0.99775
PM7_Electrophilicity_ev2.617644825858181
OPENEYE_Name(3~{S})-3-amino-4-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)CNC(=O)C(CCSC)NC(=O)C(Cc4ccc(cc4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N
Canonical_SMILESCSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)OS(=O)(=O)O
InChI1/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/f/h53-59,61,63,72H,51H2
InChI_3D1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
AuxInfo1/1/N:31,32,1,3,4,2,5,7,8,6,11,9,10,12,13,39,40,41,42,33,34,35,37,38,14,36,16,17,18,20,15,47,19,44,49,43,45,46,48,21,29,30,22,26,23,28,24,25,27,52,51,50,53,54,56,59,55,57,58,60,68,72,69,73,61,65,62,67,63,64,66,70,71,74,75,76,77,78/E:(4,5)(8,9)(12,13)(14,15)(61,62)(63,64)(72,73,74)/F:31,32,1,3,4,2,5,7,8,6,11,9,10,12,13,39,40,41,42,33,34,35,37,38,14,36,16,17,18,20,15,47,19,44,49,43,45,46,48,21,29,30,22,26,23,28,24,25,27,52,51,50,53,54,56,59,55,57,58,60,72,68,73,69,61,65,62,67,63,64,66,74,70,71,75,76,77,78/E:(4,5)(8,9)(12,13)(14,15)(73,74)/CRV:78.6/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;;;;;;;;s16;s17;s18;s21;s29;s30;;;s39;s40;s22s33;s23s39;s24s34;s25s35;s26s37;s27s38;s28s40;s14s19;s22;s47;s23s36;s21s46;s27s43;s24s44;s26s45;s28s48;s25s49;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;;;s29;s30;;s20;s31s41;s32s42;d70d71s74s75;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s72;s73;s74;/rC:5.1994,4.9041,0;;4.9886,3.9266,0;6.1496,5.2158,0;0,1.0058,0;.868,-.4978,0;5.7356,3.2539,0;6.8966,4.5432,0;-3.1096,-3.7954,0;-4.2706,-5.0847,0;.868,1.5138,0;-3.8566,-3.1227,0;-5.0176,-4.412,0;3.2858,.5023,0;1.736,-.0012,0;6.6934,3.5588,0;-3.3204,-4.7729,0;2.6938,-.3125,0;1.736,1.0058,0;-4.8144,-3.4276,0;1.8493,-2.5678,0;8.8488,2.9636,0;-.2608,-4.1638,0;-1.165,-5.3681,0;4.4945,-2.619,0;-2.1944,-7.8054,0;8.7147,.5732,0;6.6046,-1.0229,0;-4.2019,-10.0348,0;8.3816,-1.6379,0;3.4547,-7.5097,0;6.8895,-5.1362,0;7.4365,2.8896,0;-2.5773,-5.4421,0;3.2345,-1.9769,0;.8982,-2.8767,0;-3.5327,-9.2917,0;8.0726,-.6869,0;1.2254,-5.5022,0;5.9625,-2.2829,0;1.9685,-6.1713,0;6.2715,-3.234,0;8.1796,2.2205,0;.4823,-4.833,0;-1.8342,-6.1113,0;3.5435,-2.9279,0;-2.8635,-8.5486,0;7.7637,.2642,0;5.6536,-1.3319,0;2.6938,1.3169,0;9.8269,2.7556,0;-2.1204,-9.2177,0;-.0529,-3.1857,0;2.5924,-3.2369,0;8.9227,1.5513,0;-.1869,-5.5761,0;-2.5033,-6.8544,0;6.8126,-.0448,0;4.7025,-1.6408,0;2.0572,-1.5896,0;8.5398,3.9147,0;-1.2119,-4.4728,0;-1.474,-4.4171,0;5.2377,-3.2881,0;-1.2162,-8.0134,0;9.4579,-.096,0;7.3478,-1.6921,0;-3.8929,-10.9858,0;7.7124,-2.381,0;-4.9287,-1.4864,0;-6.885,-1.0705,0;-5.18,-9.8268,0;9.3598,-1.8459,0;-5.6989,-.3003,0;-6.1148,-2.2566,0;2.7116,-6.8405,0;6.5805,-4.1851,0;-5.9068,-1.2784,0;4.8279,5.2387,0;-.4327,-.2506,0;4.5129,3.7728,0;6.2529,5.7051,0;-.4337,1.2545,0;.8677,-.9978,0;5.6302,2.7651,0;7.3717,4.6991,0;-2.6338,-3.6416,0;-4.3739,-5.5739,0;.868,2.0138,0;-3.7512,-2.634,0;-5.4927,-4.5679,0;3.7858,.5023,0;3.1202,-7.8812,0;3.7893,-7.1381,0;3.8263,-7.8442,0;7.365,-4.9817,0;6.4139,-5.2906,0;7.0439,-5.6117,0;7.1019,2.5181,0;7.7711,3.2612,0;-2.9119,-5.8136,0;-2.2427,-5.0705,0;3.71,-1.8224,0;2.759,-2.1314,0;1.0527,-3.3523,0;.7437,-2.4012,0;-3.1612,-9.6262,0;-3.9043,-8.9571,0;7.5971,-.8413,0;8.5482,-.5324,0;1.56,-5.1306,0;.8908,-5.8737,0;5.487,-2.4374,0;6.4381,-2.1285,0;2.3031,-5.7998,0;1.6339,-6.5429,0;5.796,-3.3885,0;6.747,-3.0795,0;7.845,1.8489,0;.8169,-4.4614,0;-1.4626,-6.4458,0;3.698,-3.4035,0;-3.2351,-8.214,0;7.6092,.7397,0;5.4991,-.8563,0;2.8483,1.7924,0;9.9814,2.2801,0;10.1615,3.1272,0;-1.6449,-9.0632,0;-2.2244,-9.7068,0;-.4244,-2.8511,0;2.4884,-3.726,0;9.3982,1.7058,0;-.0324,-6.0516,0;-2.9924,-6.7504,0;6.441,.2898,0;4.3309,-1.3063,0;-5.5146,-10.1984,0;9.5142,-2.3214,0;-5.2233,-.1458,0;
DuplicatesDB09142_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09142_p0.sdf