CompChem-Database: details for selected entry

DB05624_p7 (5523)

FormulaC74H101ClN15O14
MW1460.16
InChIKeyNOENHWMKHNSHGX-LPOMYCTJNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms205
Number_Heavy_Atoms104
Number_Rings6
Number_Bonds210
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers10
ONatoms29
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors14
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP2.7
logP6.0103
PSA450.38
MR394.464
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-514.20684
PM7_Total_Energy_ev-17647.74219
PM7_Electronic_Energy_ev-338522.39946
PM7_Dipole_Debye11.44169
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.652
PM7_LUMO_Energy_ev-3.058
PM7_COSMO_Area_square_ang1084.78
PM7_COSMO_Volue_cubic_ang1832.69
PM7_Electron_Affinity_ev3.058
PM7_Ionization_Energy_ev10.652
PM7_Energy_Gap_ev7.594
PM7_Global_Hardness_ev3.797
PM7_Global_Softness_ev0.2633658151171978
PM7_Chemical_Potential_ev-6.855
PM7_Electronigativity_ev6.855
PM7_Back_Donation_Energy_ev-0.94925
PM7_Electrophilicity_ev6.18791480115881
OPENEYE_Name[(5~{S})-5-[[(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]-6-ureido-hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-6-oxo-hexyl]-isopropyl-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)CCCC[NH2+]C(C)C)CC(C)C)CCCCNC(=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)CCCC[NH2+]C(C)C)CC(C)C)CCCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/p+1/fC74H101ClN15O14/h79-89H,76-77H2/q+1
InChI_3D1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/p+1/t45-,55-,56+,57+,58-,59+,60-,61-,62+,63+/m1/s1
AuxInfo1/1/N:46,47,48,49,45,44,1,2,55,54,56,57,3,40,7,4,5,59,58,41,8,11,12,9,10,6,15,16,13,14,18,62,61,42,60,17,51,50,52,53,19,63,73,74,65,30,23,22,24,25,20,21,27,26,71,64,66,69,68,67,70,72,43,31,37,32,35,34,33,36,38,28,29,39,104,77,78,75,89,88,79,81,86,80,82,83,85,84,87,76,103,92,102,93,99,94,97,96,95,98,100,90,91,101/E:(1,2)(3,4)(22,23)(24,25)(27,28)(29,30)/F:m/E:m/rA:205cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNN+OOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;d9;s10;d11;s12;;s3;;d4s6;d5s17s20;s9d10;s11d12;s8d17;s7d19;s13d14;s15d16;;;;;;;;;;;;;;s40;s40;s28s41;s30;;;;;;s22;s23;s24;s25;;;s54;s55;s54;s55;;s57;s56;;s29s58;s31s45;s32s60;s33s51;s34s50;s35s52;s36s53;s37s59;s38s63;s46s47s60;s48s49;d18s19;s29s42s43;s31;s39;s28s65;s32s64;s30s69;s37s66;s35s67;s38s68;s33s70;s34s71;s36s72;s39s61;s62s74;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d39;s26;s63;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s40;s40;s41;s41;s42;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;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;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s77;s77;s78;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s102;s103;s89;/rC:12.193,3.861,0;11.3227,4.3648,0;-.8675,.4975,0;12.189,2.8604,0;10.4484,3.8682,0;11.3202,1.3576,0;;10.4502,.8549,0;4.463,-7.4845,0;2.9592,-8.3498,0;6.9697,-2.89,0;5.4659,-3.7553,0;4.9643,-8.3557,0;3.4605,-9.221,0;7.471,-3.7613,0;5.9672,-4.6266,0;9.5809,2.3675,0;-.8675,1.5027,0;.8675,1.5027,0;11.3227,2.3576,0;10.453,2.8626,0;3.463,-7.4859,0;5.9696,-2.8915,0;9.5805,1.3599,0;.8675,.4975,0;4.4656,-9.2284,0;6.9723,-4.634,0;-2.3621,-9.0732,0;-1.0462,-7.5978,0;8.6956,-.8799,0;-4.7278,-9.4419,0;-.4102,-6.2327,0;4.0994,.3588,0;1.5927,-4.2356,0;6.3301,-.5104,0;2.0968,-1.3703,0;.9567,-5.6007,0;2.9596,-3.6036,0;-4.2336,-1.5932,0;-.5478,-10.8904,0;-1.5493,-10.8904,0;-.2414,-9.9385,0;-1.8612,-9.9387,0;9.1944,-1.7466,0;-4.3602,-10.8076,0;1.9528,-8.3342,0;1.5848,-9.6997,0;-6.602,-3.2237,0;-7.6045,-4.9543,0;2.5902,-5.9691,0;5.0968,-1.3747,0;8.0636,.4871,0;1.7328,-.0038,0;-3.6421,-6.094,0;-1.6392,-4.0969,0;-4.5074,-5.5928,0;-2.5045,-3.5957,0;-2.7768,-6.5953,0;-.7739,-4.5982,0;.5873,-7.9662,0;-3.3698,-3.0944,0;-5.3727,-5.0915,0;1.229,-2.6011,0;-1.9115,-7.0966,0;-3.8612,-9.941,0;.0885,-7.0995,0;4.5981,-.5079,0;2.0914,-5.1024,0;7.1969,-.0117,0;2.5981,-.505,0;.0914,-5.0995,0;2.0943,-3.1024,0;1.086,-8.833,0;-7.1033,-4.089,0;0,2.0104,0;-1.0487,-9.3478,0;-4.7289,-8.4419,0;-3.3669,-1.0944,0;-3.3621,-9.0744,0;-1.4102,-6.2313,0;7.6956,-.8784,0;.9553,-6.6007,0;5.4648,-.0092,0;2.9582,-4.6036,0;3.0994,.3603,0;.5927,-4.2342,0;2.5956,-2.2371,0;-4.2351,-2.5932,0;-6.238,-4.5903,0;-1.8631,-8.2066,0;-.1794,-7.0991,0;9.1969,-.0146,0;-5.5932,-9.9429,0;.091,-5.3674,0;4.6006,1.2241,0;2.0939,-3.3703,0;6.3287,-1.5104,0;1.0968,-1.3689,0;1.8235,-5.102,0;3.8264,-3.1049,0;-5.0989,-1.0919,0;4.9644,-10.0952,0;.3637,-2.0998,0;7.4711,-5.5007,0;12.6267,4.1098,0;11.3247,4.8648,0;-1.3001,.2469,0;12.6218,2.6101,0;10.0156,4.1187,0;11.753,1.1071,0;0,-.5,0;10.4496,.3549,0;4.713,-7.0515,0;2.4592,-8.3483,0;7.2197,-2.457,0;4.9659,-3.7539,0;5.4643,-8.355,0;3.2086,-9.653,0;7.971,-3.7605,0;5.7153,-5.0585,0;9.1488,2.6192,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5996,-11.3877,0;-.0585,-10.9934,0;-2.0382,-10.9952,0;-1.4966,-11.3877,0;.2155,-10.1416,0;.0092,-9.5059,0;-2.3176,-10.1429,0;9.6278,-1.4973,0;8.761,-1.996,0;9.4438,-2.18,0;-4.7935,-10.558,0;-3.9269,-11.0571,0;-4.6097,-11.2409,0;1.7034,-7.9008,0;2.2021,-8.7676,0;2.3861,-8.0848,0;2.0181,-9.4503,0;1.1514,-9.9491,0;1.8341,-10.1331,0;-7.0347,-2.9731,0;-6.1694,-3.4743,0;-6.3514,-2.7911,0;-7.1719,-5.2049,0;-8.0372,-4.7037,0;-7.8551,-5.387,0;2.1568,-6.2185,0;3.0235,-5.7197,0;4.6635,-1.624,0;5.5302,-1.1253,0;7.8143,.9204,0;8.313,.0537,0;1.4822,-.4364,0;1.9834,.4289,0;-3.3914,-5.6614,0;-3.8927,-6.5267,0;-1.8898,-4.5296,0;-1.3885,-3.6643,0;-4.758,-6.0254,0;-4.2567,-5.1601,0;-2.2538,-3.163,0;-2.7551,-4.0283,0;-3.0274,-7.0279,0;-2.5261,-6.1626,0;-1.0245,-5.0309,0;-.5232,-4.1656,0;1.0206,-7.7168,0;.1539,-8.2156,0;-3.1191,-2.6618,0;-3.6204,-3.5271,0;-5.6233,-5.5242,0;-5.122,-4.6589,0;.9784,-3.0338,0;1.4797,-2.1685,0;-2.1621,-7.5292,0;-3.4279,-10.1905,0;-.3448,-7.3488,0;4.1647,-.7573,0;1.6581,-5.3517,0;6.9475,.4217,0;3.0307,-.7556,0;-.1592,-5.5321,0;1.8437,-3.535,0;.6526,-9.0823,0;-7.5359,-3.8384,0;-4.2962,-8.1915,0;-5.1622,-8.1924,0;-3.3661,-.5944,0;-2.9342,-1.3451,0;-3.6126,-8.6416,0;-1.6596,-5.7979,0;7.445,-1.3111,0;1.3879,-6.8513,0;5.4656,.4908,0;3.3908,-4.8542,0;2.85,.7937,0;.3433,-3.8008,0;3.0956,-2.2378,0;-4.6684,-2.8425,0;-6.4886,-5.0229,0;5.4644,-10.0959,0;-.0696,-2.3492,0;-5.9873,-4.1576,0;
DuplicatesDB05624_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05624_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05624_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05624_p7.sdf