CompChem-Database: details for selected entry

CHEMBL5194780_s0 (2537417)

FormulaC58H80N10O15
MW1157.33
InChIKeyKQDYMHHPZSOVKG-UMUQVGHGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms83
Number_Rings3
Number_Bonds165
Rotat_Bonds47
Unbranched_Chain5
Chiral_Centers7
ONatoms25
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors12
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP0.53
logP5.0354
PSA399.82
MR303.449
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-686.82329
PM7_Total_Energy_ev-14501.61512
PM7_Electronic_Energy_ev-222375.87773
PM7_Dipole_Debye3.05249
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.888
PM7_LUMO_Energy_ev-0.757
PM7_COSMO_Area_square_ang988.18
PM7_COSMO_Volue_cubic_ang1413.64
PM7_Electron_Affinity_ev0.757
PM7_Ionization_Energy_ev8.888
PM7_Energy_Gap_ev8.131
PM7_Global_Hardness_ev4.0655
PM7_Global_Softness_ev0.24597220514081908
PM7_Chemical_Potential_ev-4.8225
PM7_Electronigativity_ev4.8225
PM7_Back_Donation_Energy_ev-1.016375
PM7_Electrophilicity_ev2.8602270630918705
OPENEYE_Name(2~{S})-4-[[(5~{S})-5-[[(2~{S})-2-[[(2~{S})-2-[(2-benzamidoacetyl)amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-[[(1~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-6-oxo-hexyl]amino]-2-methyl-4-oxo-2-phenyl-butanoic acid
SMILESc1ccc(cc1)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)C(C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCCNC(=O)CC(c3ccccc3)(C(=O)O)C)CC(C)C)C(C)C
Canonical_SMILESCC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCCCNC(=O)C[C@@](c1ccccc1)(C(=O)O)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)C
InChI1/C58H80N10O15/c1-33(2)28-42(66-56(81)49(35(5)6)68-46(72)31-61-51(76)37-16-10-8-11-17-37)55(80)63-40(20-14-15-27-60-44(70)30-58(7,57(82)83)38-18-12-9-13-19-38)53(78)64-41(25-26-47(73)74)54(79)65-43(29-36-21-23-39(69)24-22-36)52(77)62-32-45(71)67-48(34(3)4)50(59)75/h8-13,16-19,21-24,33-35,40-43,48-49,69H,14-15,20,25-32H2,1-7H3,(H2,59,75)(H,60,70)(H,61,76)(H,62,77)(H,63,80)(H,64,78)(H,65,79)(H,66,81)(H,67,71)(H,68,72)(H,73,74)(H,82,83)/f/h60-68,73,82H,59H2
InChI_3D1S/C58H80N10O15/c1-33(2)28-42(66-56(81)49(35(5)6)68-46(72)31-61-51(76)37-16-10-8-11-17-37)55(80)63-40(20-14-15-27-60-44(70)30-58(7,57(82)83)38-18-12-9-13-19-38)53(78)64-41(25-26-47(73)74)54(79)65-43(29-36-21-23-39(69)24-22-36)52(77)62-32-45(71)67-48(34(3)4)50(59)75/h8-13,16-19,21-24,33-35,40-43,48-49,69H,14-15,20,25-32H2,1-7H3,(H2,59,75)(H,60,70)(H,61,76)(H,62,77)(H,63,80)(H,64,78)(H,65,79)(H,66,81)(H,67,71)(H,68,72)(H,73,74)(H,82,83)/t40-,41-,42-,43-,48-,49-,58-/m0/s1
AuxInfo1/1/N:31,32,33,34,35,36,37,1,2,3,4,5,6,44,45,7,8,9,10,46,11,12,13,14,43,42,48,47,38,39,40,41,55,56,57,16,15,17,18,52,51,53,50,20,22,21,29,49,54,23,19,24,26,25,27,28,30,58,59,62,60,61,67,66,65,68,63,64,81,70,72,71,79,82,73,69,74,76,75,77,78,80,83/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)(21,22)(23,24)(73,74)(82,83)/F:31,32,33,34,35,36,37,1,2,3,4,5,6,44,45,7,8,9,10,46,11,12,13,14,43,42,48,47,38,39,40,41,55,56,57,16,15,17,18,52,51,53,50,20,22,21,29,49,54,23,19,24,26,25,27,28,30,58,59,62,60,61,67,66,65,68,63,64,81,70,72,71,82,79,73,69,74,76,75,77,78,83,80/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)(21,22)(23,24)/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15;;;;;;;;;;;;;;;;;;;s16;s20;s21;s22;s29;s42;;s44;s44;;s45;s23;s24s38;s25s43;s26s46;s27s47;s28;s31s32s47;s33s34s49;s35s36s54;s17s30s37s39;s23;s19s40;s24s41;s20s48;s22s49;s21s54;s25s50;s26s51;s27s52;s28s53;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;s18;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s59;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s81;s82;s83;/rC:;6.5,5.116,0;-.8675,.4975,0;.8675,.4975,0;7.3675,5.6135,0;5.6325,5.6135,0;-.8675,1.5027,0;.8675,1.5027,0;7.3675,6.6187,0;5.6325,6.6187,0;-2.5015,13.6239,0;-.7665,13.6239,0;-2.5015,14.6291,0;-.7665,14.6291,0;0,2.0104,0;-1.634,13.1264,0;6.5,7.1264,0;-1.634,15.1368,0;0,3.0104,0;4.5,8.8764,0;-.866,5.5104,0;-6.134,12.2425,0;-7.634,14.1085,0;-3.634,11.3764,0;-3.5,9.8764,0;-2,9.7425,0;-1.866,8.2425,0;-2.7321,7.0104,0;-4.5,6.8764,0;6.5,9.8764,0;-4.9641,8.8764,0;-5.3301,10.2425,0;-8.634,12.1085,0;-7.634,11.1085,0;-.7321,6.0104,0;.2679,7.0104,0;7.5,8.8764,0;-1.634,11.3764,0;5.5,8.8764,0;-.866,4.5104,0;-5.134,12.2425,0;-3.5,6.8764,0;-3.5,7.8764,0;1,9.7425,0;2,9.7425,0;0,9.7425,0;-3.5981,9.2425,0;3,9.7425,0;-7.634,13.1085,0;-2.634,11.3764,0;-3.5,8.8764,0;-1,9.7425,0;-2.7321,8.7425,0;-1.7321,7.0104,0;-4.4641,9.7425,0;-7.634,12.1085,0;-.7321,7.0104,0;6.5,8.8764,0;-8.5,14.6085,0;-.866,3.5104,0;-4.134,12.2425,0;4,9.7425,0;-6.634,13.1085,0;-1.7321,6.0104,0;-2.634,10.3764,0;-2.5,8.8764,0;-1,8.7425,0;-3.2321,7.8764,0;.866,3.5104,0;4,8.0104,0;0,6.0104,0;-6.634,11.3764,0;-6.768,14.6085,0;-4.134,10.5104,0;-4.366,10.3764,0;-2.5,10.6085,0;-1.866,7.2425,0;-3.2321,6.1444,0;-5,7.7425,0;5.634,10.3764,0;-1.634,16.1368,0;-5,6.0104,0;7.366,10.3764,0;0,-.5,0;6.5,4.616,0;-1.3001,.2469,0;1.3001,.2469,0;7.8001,5.3629,0;5.1999,5.3629,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.8012,6.8674,0;5.1988,6.8674,0;-2.9341,13.3733,0;-.3338,13.3733,0;-2.9352,14.8778,0;-.3327,14.8778,0;-4.5311,8.6264,0;-5.3971,9.1264,0;-5.2141,8.4434,0;-5.0801,10.6755,0;-5.5801,9.8094,0;-5.7631,10.4925,0;-8.634,12.6085,0;-8.634,11.6085,0;-9.134,12.1085,0;-8.134,11.1085,0;-7.134,11.1085,0;-7.634,10.6085,0;-1.2321,6.0104,0;-.2321,6.0104,0;-.7321,5.5104,0;.2679,6.5104,0;.2679,7.5104,0;.7679,7.0104,0;7.5,8.3764,0;7.5,9.3764,0;8,8.8764,0;-1.634,10.8764,0;-1.134,11.3764,0;5.5,8.3764,0;5.5,9.3764,0;-.366,4.5104,0;-1.366,4.5104,0;-5.134,12.7425,0;-5.134,11.7425,0;-3,6.8764,0;-3.5,6.3764,0;-4,7.8764,0;-3,7.8764,0;1,10.2425,0;1,9.2425,0;2,9.2425,0;2,10.2425,0;0,10.2425,0;0,9.2425,0;-3.8481,8.8094,0;-3.3481,9.6755,0;3,9.2425,0;3,10.2425,0;-8.134,13.1085,0;-2.634,11.8764,0;-4,8.8764,0;-1,10.2425,0;-2.4821,9.1755,0;-1.7321,7.5104,0;-4.2141,10.1755,0;-7.134,12.1085,0;-.7321,7.5104,0;-8.933,14.3585,0;-8.5,15.1085,0;-1.299,3.2604,0;-3.884,12.6755,0;4.25,10.1755,0;-6.384,13.5415,0;-2.1651,5.7604,0;-2.201,10.1264,0;-2.25,8.4434,0;-.567,8.4925,0;-3.7321,7.8764,0;-2.067,16.3868,0;-5.5,6.0104,0;7.366,10.8764,0;
DuplicatesCHEMBL5194780_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194780_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194780_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194780_s0.sdf