CompChem-Database: details for selected entry

CHEMBL5191420_s0_p0 (2533741)

FormulaC63H83N19O8
MW1234.47
InChIKeyQDTSNGSKNRGSGF-OKBRKMRFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms90
Number_Rings6
Number_Bonds178
Rotat_Bonds46
Unbranched_Chain4
Chiral_Centers7
ONatoms27
HB_Donor16
HB_Acceptor8
OpenEye_HB_Donors25
OpenEye_HB_Acceptors12
Lipinski_HB_Donors20
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-1.45
logP8.3573
PSA485.52
MR345.613
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-180.72807
PM7_Total_Energy_ev-14758.95352
PM7_Electronic_Energy_ev-250461.84113
PM7_Dipole_Debye6.2001
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.84
PM7_LUMO_Energy_ev-1.06
PM7_COSMO_Area_square_ang1000.67
PM7_COSMO_Volue_cubic_ang1556.97
PM7_Electron_Affinity_ev1.06
PM7_Ionization_Energy_ev8.84
PM7_Energy_Gap_ev7.78
PM7_Global_Hardness_ev3.89
PM7_Global_Softness_ev0.2570694087403599
PM7_Chemical_Potential_ev-4.95
PM7_Electronigativity_ev4.95
PM7_Back_Donation_Energy_ev-0.9725
PM7_Electrophilicity_ev3.149421593830334
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(2-naphthyl)propanoic acid
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc3ccc4ccccc4c3)CCCNC(=N)N)CCCNC(=N)N)Cc5ccc6ccccc6c5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILESNC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2)CCCNC(=N)N)NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)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)/f/h65,67,69,71,73-82,89H,66,68,70,72H2
InChI_3D1S/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)/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:2,1,3,5,4,6,45,46,47,48,8,7,9,11,10,12,49,50,51,52,17,16,18,14,13,15,53,54,55,56,20,19,21,43,42,44,29,28,30,23,22,24,26,25,27,59,60,61,62,58,57,63,33,35,34,36,32,31,37,38,39,40,41,72,64,68,65,69,66,70,67,71,79,80,81,82,76,77,75,74,73,78,85,87,86,88,84,83,90,89/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w38;w39;w40;w41;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;s90;/rC:;8.2345,10.2395,0;12.7925,2.6603,0;0,1.0057,0;7.2288,10.239,0;12.7925,1.6546,0;.8679,-.4978,0;8.7328,9.3719,0;11.9246,3.1581,0;.8679,1.5135,0;6.7215,9.3708,0;11.9246,1.1468,0;2.6038,-.4989,0;8.7348,7.636,0;10.1887,3.1592,0;3.4748,.0022,0;8.2342,6.7647,0;9.3177,2.6581,0;2.6012,1.5124,0;6.7235,7.6375,0;10.1913,1.1479,0;1.7371,0,0;8.2355,8.5024,0;11.0554,2.6603,0;1.7358,1.0057,0;7.2298,8.5032,0;11.0567,1.6546,0;3.4735,1.0079,0;7.2285,6.7655,0;9.319,1.6524,0;6.7206,2.8838,0;5.3544,3.5174,0;7.086,4.982,0;5.8542,4.1156,0;4.7208,2.1512,0;6.087,1.5176,0;8.0875,-.2139,0;11.4152,8.4831,0;3.8528,9.3112,0;.3897,5.65,0;2.5882,-2.8135,0;4.9888,1.8833,0;6.3539,5.2497,0;8.4531,1.1522,0;9.6837,6.4827,0;4.3535,6.7133,0;2.1223,3.6505,0;4.5877,-1.0809,0;8.8178,5.9824,0;4.8538,5.8474,0;2.9885,3.1507,0;5.0875,-.2147,0;10.5496,6.9829,0;3.8533,7.5792,0;1.2561,4.1503,0;4.0879,-1.9471,0;5.8547,2.3835,0;5.8542,4.3835,0;7.9519,5.4822,0;5.354,4.9815,0;3.8546,2.651,0;5.5872,.6514,0;7.5872,.652,0;10.5491,8.9829,0;4.8528,9.3115,0;1.2556,6.1503,0;2.0879,-1.9476,0;12.2811,8.9833,0;3.3526,10.1771,0;-.4764,6.1498,0;2.0884,-3.6797,0;8.4522,4.6163,0;6.7203,3.8838,0;5.3545,3.2494,0;4.3544,3.5171,0;6.2199,5.4817,0;4.7211,1.1512,0;7.087,1.5179,0;11.4155,7.4831,0;3.3531,8.445,0;.39,4.65,0;3.5882,-2.8132,0;7.5868,2.384,0;5.8546,2.6515,0;7.0863,3.982,0;6.8542,4.1159,0;5.5867,2.6514,0;5.5868,2.3835,0;7.5877,-1.0801,0;9.0875,-.2137,0;-.4327,-.2506,0;8.4849,10.6723,0;13.2252,2.9109,0;-.4337,1.2544,0;6.9799,10.6726,0;13.2262,1.4059,0;.8677,-.9978,0;9.2328,9.3723,0;11.9248,3.6581,0;.8679,2.0135,0;6.2215,9.3705,0;11.9246,.6468,0;2.6037,-.9989,0;9.2348,7.6363,0;10.1888,3.6592,0;3.9078,-.2479,0;8.4845,6.3319,0;8.8847,2.9082,0;2.5999,2.0124,0;6.2235,7.6386,0;10.1926,.6479,0;5.2389,1.4504,0;4.7387,2.3163,0;5.9208,5.4996,0;6.787,4.9998,0;8.7032,.7192,0;8.203,1.5851,0;9.4336,6.9156,0;9.9338,6.0497,0;4.7865,6.9634,0;3.9206,6.4631,0;2.3722,4.0836,0;1.8724,3.2174,0;4.1546,-.831,0;5.0208,-1.3308,0;8.5677,6.4154,0;9.0679,5.5495,0;4.4208,5.5973,0;5.2867,6.0975,0;2.7386,2.7176,0;3.2384,3.5838,0;5.5205,-.4646,0;4.6544,.0351,0;10.2995,7.4158,0;10.7997,6.5499,0;4.2862,7.8293,0;3.4204,7.329,0;1.506,4.5833,0;1.0063,3.7172,0;3.6548,-1.6972,0;4.521,-2.1969,0;6.1048,1.9506,0;5.4211,4.6334,0;7.7018,5.9151,0;4.9211,4.7314,0;3.6047,2.2179,0;6.0203,.4015,0;7.1543,.4018,0;10.1161,8.7328,0;5.1027,9.7446,0;1.6887,5.9004,0;2.3378,-1.5145,0;12.281,9.4833,0;12.7142,8.7335,0;3.6025,10.6102,0;2.8526,10.177,0;-.9094,5.8997,0;-.4766,6.6498,0;1.5884,-3.6798,0;2.3385,-4.1126,0;8.2023,4.1832,0;8.9522,4.6164,0;7.1533,4.1339,0;4.8545,3.2493,0;4.1043,3.9501,0;6.2198,5.9817,0;4.2881,.9011,0;7.3369,1.9509,0;11.8486,7.2332,0;2.8531,8.4449,0;-.043,4.3999,0;3.8383,-3.2462,0;9.3376,-.6466,0;
DuplicatesCHEMBL5191420_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191420_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191420_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191420_s0_p0.sdf