CompChem-Database: details for selected entry

DB00050_s0_p7 (4)

FormulaC70H93ClN17O14
MW1432.06
InChIKeySBNPWPIBESPSIF-YBLMLLKENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms195
Number_Heavy_Atoms102
Number_Rings6
Number_Bonds200
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers10
ONatoms31
HB_Donor16
HB_Acceptor15
OpenEye_HB_Donors21
OpenEye_HB_Acceptors14
Lipinski_HB_Donors17
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-0.82
logP6.1465
PSA497.84
MR381.239
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-483.24425
PM7_Total_Energy_ev-17420.32342
PM7_Electronic_Energy_ev-325118.99962
PM7_Dipole_Debye10.09096
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.531
PM7_LUMO_Energy_ev-2.599
PM7_COSMO_Area_square_ang1049.99
PM7_COSMO_Volue_cubic_ang1786.52
PM7_Electron_Affinity_ev2.599
PM7_Ionization_Energy_ev10.531
PM7_Energy_Gap_ev7.932
PM7_Global_Hardness_ev3.966
PM7_Global_Softness_ev0.2521432173474534
PM7_Chemical_Potential_ev-6.565
PM7_Electronigativity_ev6.565
PM7_Back_Donation_Energy_ev-0.9915
PM7_Electrophilicity_ev5.433588628340898
OPENEYE_Name[[[(4~{S})-4-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-ureido-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentyl]amino]-amino-methylene]ammonium
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCNC(=[NH2+])N)CC(C)C)CCCNC(=O)N)Cc4ccc(cc4)O)CO)Cc5cccnc5)Cc6ccc(cc6)Cl)NC(=O)C
Canonical_SMILESOC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCNC(=[NH2])N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C
InChI1/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/p+1/fC70H93ClN17O14/h77-87H,72-75H2/q+1
InChI_3D1S/C70H93ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,77,89,91H,8-10,14-16,28-31,33-36,38,73-74H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
AuxInfo1/1/N:47,48,46,45,1,2,3,54,53,41,7,4,5,56,55,42,8,11,12,9,10,6,15,16,13,14,18,58,59,43,57,17,50,49,51,52,19,60,70,62,30,23,22,24,25,20,21,27,26,68,61,63,66,65,64,67,69,44,31,37,32,35,34,33,36,38,28,29,39,40,102,74,72,75,76,71,86,87,77,79,84,78,80,81,83,82,85,73,101,90,100,91,97,92,95,94,93,96,98,88,89,99/E:(1,2)(18,19)(20,21)(23,24)(25,26)(73,74)/F:m/E:m/rA:195cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNNNNNNNOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;;s41;s41;s28s42;s30;;;;s22;s23;s24;s25;;;s53;s54;;s53;s54;;s29s55;s31s46;s32s57;s33s50;s34s49;s35s51;s36s52;s37s56;s38s60;s47s48s57;d18s19;d39;s29s43s44;s31;s39;s40;s28s62;s32s61;s30s66;s37s63;s35s64;s38s65;s33s67;s34s68;s36s69;s39s58;s40s59;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d40;s26;s60;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s41;s41;s42;s42;s43;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s72;s74;s74;s75;s75;s76;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s100;s101;s72;/rC:-5.4879,1.2885,0;-4.6161,1.7899,0;-.8675,.4975,0;-5.4868,.288,0;-3.7432,1.2907,0;-4.6224,-1.2174,0;;-3.7538,-1.7226,0;4.0557,-4.9683,0;5.557,-5.838,0;-.2841,-5.4776,0;1.2172,-6.3473,0;3.5518,-5.8381,0;5.0531,-6.7078,0;-.788,-6.3474,0;.7133,-7.2171,0;-2.8801,-.2125,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6219,-.2173,0;-3.7508,.2851,0;5.0557,-4.9727,0;.7159,-5.4819,0;-2.8826,-1.2201,0;.8675,.4975,0;4.048,-6.7123,0;-.2918,-7.2215,0;8.6658,-5.7918,0;7.1904,-4.4758,0;-2.0043,-3.4624,0;10.4002,-7.7898,0;5.8253,-3.8398,0;2.5956,-2.2371,0;3.8264,-3.1049,0;.3623,-3.0998,0;3.4634,-1.0063,0;5.1933,-2.4729,0;4.6942,-1.8741,0;5.1829,-9.669,0;3.2009,2.7262,0;10.483,-3.9774,0;10.4831,-4.9789,0;9.5312,-3.671,0;9.5313,-5.2908,0;-2.5055,-4.3277,0;9.0346,-8.1574,0;7.9268,-1.4768,0;9.2923,-1.8448,0;5.557,-4.1074,0;1.5931,-3.9677,0;-1.3683,-2.0973,0;1.7328,-.0038,0;5.6867,-7.0717,0;3.6971,.1274,0;6.1879,-6.2064,0;4.1958,-.7394,0;7.5588,-2.8423,0;5.1854,-7.937,0;3.1984,.9941,0;5.6967,-.1435,0;6.6892,-5.3411,0;9.5336,-7.2908,0;6.6921,-3.3411,0;2.0943,-3.1024,0;4.6917,-3.6061,0;-.503,-2.5986,0;2.5981,-.505,0;4.6946,-1.6061,0;5.1954,-1.0088,0;8.4256,-2.3436,0;0,2.0104,0;6.1829,-9.6705,0;8.9404,-4.4783,0;11.2656,-7.2888,0;4.6816,-10.5343,0;4.2009,2.7247,0;8.667,-6.7918,0;5.8239,-4.8398,0;-1.0043,-3.4639,0;6.1933,-2.4743,0;1.229,-2.6011,0;5.1929,-2.7408,0;2.0968,-1.3703,0;3.8278,-2.1049,0;4.3301,-.5075,0;4.6841,-8.8023,0;2.6996,1.8609,0;7.7992,-5.2927,0;6.6917,-3.609,0;-2.503,-2.5957,0;10.4013,-8.7898,0;4.96,-3.3386,0;3.5956,-2.2385,0;2.9596,-3.6036,0;.3608,-4.0998,0;3.4619,-2.0063,0;4.6921,-3.3382,0;3.6942,-1.8726,0;2.7021,3.5929,0;3.5467,-7.5776,0;6.198,.7218,0;-.7931,-8.0868,0;-5.9208,1.5387,0;-4.6167,2.2899,0;-1.3001,.2469,0;-5.9203,.0389,0;-3.3098,1.5399,0;-5.0558,-1.4666,0;0,-.5,0;-3.7547,-2.2226,0;3.807,-4.5346,0;6.057,-5.838,0;-.5329,-5.0438,0;1.7172,-6.3473,0;3.0518,-5.8359,0;5.3038,-7.1404,0;-1.288,-6.3452,0;.9639,-7.6497,0;-2.4473,.038,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.9803,-4.0292,0;10.586,-3.4881,0;10.5878,-5.4678,0;10.9803,-4.9262,0;9.7342,-3.2141,0;9.0985,-3.4204,0;9.7355,-5.7472,0;-2.9382,-4.0771,0;-2.0729,-4.5784,0;-2.7562,-4.7604,0;8.6013,-7.9079,0;9.4679,-8.4069,0;8.7851,-8.5907,0;7.4934,-1.7262,0;8.3602,-1.2275,0;7.6775,-1.0435,0;9.0429,-1.4115,0;9.5417,-2.2782,0;9.7257,-1.5955,0;5.9896,-4.358,0;5.8076,-3.6747,0;2.0257,-4.2183,0;1.1604,-3.717,0;-1.1177,-1.6647,0;-1.6189,-2.53,0;1.4822,-.4364,0;1.9834,.4289,0;6.1193,-7.3223,0;5.254,-6.821,0;4.1305,.3767,0;3.2637,-.122,0;6.6206,-6.457,0;5.7553,-5.9557,0;4.6292,-.49,0;3.7625,-.9888,0;7.3094,-2.409,0;7.8082,-3.2757,0;5.618,-8.1876,0;4.7527,-7.6863,0;3.6317,1.2435,0;2.765,.7447,0;6.1294,-.3941,0;5.2641,.1071,0;7.1218,-5.5917,0;9.7831,-6.8575,0;6.9414,-3.7745,0;2.527,-3.353,0;4.4411,-4.0388,0;-.2524,-2.1659,0;2.8487,-.0724,0;5.128,-1.3568,0;5.6281,-1.2594,0;8.6749,-2.777,0;6.4335,-9.2378,0;11.265,-6.7888,0;11.6989,-7.5383,0;4.931,-10.9677,0;4.1816,-10.5336,0;4.4515,3.1574,0;4.4502,2.2913,0;8.2342,-7.0423,0;5.3905,-5.0892,0;-.7549,-3.8973,0;6.444,-2.0417,0;1.2298,-2.1011,0;5.6929,-2.7416,0;1.5968,-1.3696,0;3.3952,-1.8542,0;4.3309,-.0075,0;4.1841,-8.8015,0;2.1996,1.8616,0;3.0467,-7.5769,0;5.9486,1.1552,0;6.4323,-10.1038,0;
DuplicatesDB00050_s0_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00050_s0_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00050_s0_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00050_s0_p7.sdf