CompChem-Database: details for selected entry

CHEMBL5191420_s0_p7 (2533742)

FormulaC63H87N19O8
MW1238.5
InChIKeyQDTSNGSKNRGSGF-VRWANKKZNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms178
Number_Heavy_Atoms90
Number_Rings6
Number_Bonds183
Rotat_Bonds46
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors29
OpenEye_HB_Acceptors8
Lipinski_HB_Donors19
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.74
logP7.797
PSA495.82
MR350.721
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol513.78475
PM7_Total_Energy_ev-14782.29436
PM7_Electronic_Energy_ev-250569.22803
PM7_Dipole_Debye46.36076
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.595
PM7_LUMO_Energy_ev-8.42
PM7_COSMO_Area_square_ang1038.63
PM7_COSMO_Volue_cubic_ang1577.17
PM7_Electron_Affinity_ev8.42
PM7_Ionization_Energy_ev13.595
PM7_Energy_Gap_ev5.175
PM7_Global_Hardness_ev2.5875
PM7_Global_Softness_ev0.3864734299516908
PM7_Chemical_Potential_ev-11.0075
PM7_Electronigativity_ev11.0075
PM7_Back_Donation_Energy_ev-0.646875
PM7_Electrophilicity_ev23.413537439613528
OPENEYE_Name(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(2-naphthyl)propanoate
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc3ccc4ccccc4c3)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)Cc5ccc6ccccc6c5)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2)CCCNC(=[NH2])N)NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N
InChI1/C63H83N19O8/c64-46(17-7-27-73-60(65)66)53(83)77-47(18-8-28-74-61(67)68)55(85)80-51(35-38-22-25-41-12-2-5-15-44(41)32-38)58(88)81-50(34-37-21-24-40-11-1-4-14-43(40)31-37)57(87)79-48(19-9-29-75-62(69)70)54(84)78-49(20-10-30-76-63(71)72)56(86)82-52(59(89)90)36-39-23-26-42-13-3-6-16-45(42)33-39/h1-6,11-16,21-26,31-33,46-52H,7-10,17-20,27-30,34-36,64H2,(H,77,83)(H,78,84)(H,79,87)(H,80,85)(H,81,88)(H,82,86)(H,89,90)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)/p+4/fC63H87N19O8/h64,73-82H,65-72H2/q+4
InChI_3D1S/C63H87N19O8/c64-46(17-7-27-73-60(65)66)53(83)77-47(18-8-28-74-61(67)68)55(85)80-51(35-38-22-25-41-12-2-5-15-44(41)32-38)58(88)81-50(34-37-21-24-40-11-1-4-14-43(40)31-37)57(87)79-48(19-9-29-75-62(69)70)54(84)78-49(20-10-30-76-63(71)72)56(86)82-52(59(89)90)36-39-23-26-42-13-3-6-16-45(42)33-39/h1-6,11-16,21-26,31-33,46-52,73-76H,7-10,17-20,27-30,34-36,64-72H2,(H,77,83)(H,78,84)(H,79,87)(H,80,85)(H,81,88)(H,82,86)(H,89,90)/p+1/t46-,47-,48-,49-,50-,51-,52-/m0/s1
AuxInfo1/1/N:2,1,3,5,4,6,45,46,47,48,8,7,9,11,10,12,49,50,51,52,17,16,18,14,13,15,53,54,55,56,20,19,21,43,42,44,29,28,30,23,22,24,26,25,27,59,60,61,62,58,57,63,33,35,34,36,32,31,37,38,39,40,41,72,64,68,65,69,66,70,67,71,79,80,81,82,76,77,75,74,73,78,85,87,86,88,84,83,89,90/E:(65,66)(67,68)(69,70)(71,72)(89,90)/F:m/E:m/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNN+NNNNNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;;;d13;d14;d15;;;;d7s13;d8s14;d9s15;d10s19s22;d11s20s23;d12s21s24;s16d19;s17d20;s18d21;;;;;;;;;;;;s28;s29;s30;;;;;s45;s46;s47;s48;s45;s46;s47;s48;s31s42;s32s43;s33s49;s34s50;s35s51;s36s52;s37s44;d38;d39;d40;d41;s38;s39;s40;s41;s59;s31s58;s34s57;s32s61;s33s60;s35s62;s36s63;s38s53;s39s54;s40s55;s41s56;d31;d32;d33;d34;d35;d36;d37;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s64;s65;s66;s67;s72;/rC:;8.2345,10.2395,0;10.3364,-3.8366,0;0,1.0057,0;7.2288,10.239,0;9.3307,-3.8366,0;.8679,-.4978,0;8.7328,9.3719,0;10.8342,-2.9687,0;.8679,1.5135,0;6.7215,9.3708,0;8.8229,-2.9687,0;2.6038,-.4989,0;8.7348,7.636,0;10.8353,-1.2328,0;3.4748,.0022,0;8.2342,6.7647,0;10.3342,-.3618,0;2.6012,1.5124,0;6.7235,7.6375,0;8.824,-1.2354,0;1.7371,0,0;8.2355,8.5024,0;10.3364,-2.0995,0;1.7358,1.0057,0;7.2298,8.5032,0;9.3307,-2.1008,0;3.4735,1.0079,0;7.2285,6.7655,0;9.3285,-.3631,0;6.7206,2.8838,0;5.3544,3.5174,0;5.9878,5.6156,0;5.8542,4.1156,0;4.7208,2.1512,0;6.087,1.5176,0;6.7213,.1517,0;1.4873,7.4804,0;11.354,4.9831,0;-.4759,4.1498,0;2.5882,-2.8135,0;4.9888,1.8833,0;6.3539,5.2497,0;8.4531,1.1522,0;3.9875,6.6151,0;8.8542,4.1164,0;2.1223,3.6505,0;4.5877,-1.0809,0;4.9875,6.6154,0;7.8542,4.1161,0;2.9885,3.1507,0;5.0875,-.2147,0;2.9875,6.6148,0;9.8542,4.1167,0;1.2561,4.1503,0;4.0879,-1.9471,0;5.8547,2.3835,0;5.8542,4.3835,0;5.9875,6.6156,0;6.8542,4.1159,0;3.8546,2.651,0;5.5872,.6514,0;7.5872,.652,0;1.9871,8.3466,0;10.8538,5.849,0;-.4756,3.1498,0;2.0879,-1.9476,0;.4873,7.4802,0;12.354,4.9834,0;-1.3421,4.6496,0;2.0884,-3.6797,0;6.9875,6.6159,0;6.7203,3.8838,0;5.3545,3.2494,0;4.3544,3.5171,0;6.854,5.1159,0;4.7211,1.1512,0;7.087,1.5179,0;1.9875,6.6146,0;10.8542,4.1169,0;.39,4.65,0;3.5882,-2.8132,0;7.5868,2.384,0;5.8546,2.6515,0;5.1219,5.1154,0;5.354,4.9815,0;5.5867,2.6514,0;5.5868,2.3835,0;5.8552,.6515,0;6.7216,-.8483,0;-.4327,-.2506,0;8.4849,10.6723,0;10.587,-4.2693,0;-.4337,1.2544,0;6.9799,10.6726,0;9.082,-4.2703,0;.8677,-.9978,0;9.2328,9.3723,0;11.3342,-2.9689,0;.8679,2.0135,0;6.2215,9.3705,0;8.3229,-2.9687,0;2.6037,-.9989,0;9.2348,7.6363,0;11.3353,-1.2329,0;3.9078,-.2479,0;8.4845,6.3319,0;10.5843,.0712,0;2.5999,2.0124,0;6.2235,7.6386,0;8.324,-1.2368,0;4.7387,2.3163,0;5.2389,1.4504,0;5.9208,5.4996,0;6.787,4.9998,0;8.203,1.5851,0;8.8861,1.4023,0;3.9877,6.1151,0;3.9874,7.1151,0;8.8541,4.6164,0;8.8544,3.6164,0;2.3722,4.0836,0;1.8724,3.2174,0;4.1546,-.831,0;5.0208,-1.3308,0;4.9877,6.1154,0;4.9874,7.1154,0;7.8544,3.6161,0;7.8541,4.6161,0;2.7386,2.7176,0;3.2384,3.5838,0;5.5205,-.4646,0;4.6544,.0351,0;2.9874,7.1148,0;2.9877,6.1148,0;9.8541,4.6167,0;9.8544,3.6167,0;1.0063,3.7172,0;1.506,4.5833,0;3.6548,-1.6972,0;4.521,-2.1969,0;6.1048,1.9506,0;5.4211,4.6334,0;5.9874,7.1156,0;6.8544,3.6159,0;3.6047,2.2179,0;6.0203,.4015,0;7.8373,.219,0;2.4871,8.3467,0;10.3538,5.8489,0;-.0426,2.8999,0;2.3378,-1.5145,0;.2372,7.9131,0;.2374,7.0471,0;12.6039,5.4164,0;12.6041,4.5504,0;-1.3422,5.1496,0;-1.775,4.3994,0;1.5884,-3.6798,0;2.3385,-4.1126,0;6.9874,7.1159,0;6.9877,6.1159,0;7.1533,4.1339,0;4.8545,3.2493,0;4.1043,3.9501,0;7.2869,5.366,0;4.2881,.9011,0;7.3369,1.9509,0;1.7376,6.1815,0;11.1043,3.684,0;.3899,5.15,0;3.8383,-3.2462,0;1.7369,8.7795,0;11.1036,6.2821,0;-.9086,2.8997,0;1.5879,-1.9477,0;7.4875,6.616,0;
DuplicatesCHEMBL5191420_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191420_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191420_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191420_s0_p7.sdf