CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100609 (639)

Formula C₄₃H₅₄N₈O₁₀

MW 842.95

InChIKey FIGISBJSOVEARM-DAWXQQSBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 61

Number_Rings 4

Number_Bonds 118

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 18

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 2.51

logP 5.9892

PSA 272.17

MR 225.606

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.01907

PM7_Total_Energy_ev -10456.12123

PM7_Electronic_Energy_ev -140939.57356

PM7_Dipole_Debye 6.20876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 700.11

PM7_COSMO_Volue_cubic_ang 1042.98

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.3360121212121214

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]-6-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2OC)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OC(C)(C)C

Canonical_SMILES COc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C

InChI 1/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/f/h45,47-52H,44H2

InChI_3D 1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,3,4,2,5,6,7,35,36,9,10,8,11,12,37,13,38,32,33,34,14,16,17,15,18,19,42,39,40,41,20,25,21,24,22,23,26,27,43,45,50,44,49,47,48,46,51,56,59,52,55,53,54,57,58,60,61/E:(1,2,3)(6,7)(14,15)(52,53)/F:28,29,30,31,1,3,4,2,5,6,7,35,36,9,10,8,11,12,37,13,38,32,33,34,14,16,17,15,18,19,42,39,40,41,20,25,21,24,22,23,26,27,43,45,50,44,49,47,48,46,51,59,56,52,55,53,54,57,58,60,61/E:(1,2,3)(6,7)(14,15)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;s7;;d8;d9s10;d14s15;d11s15;d12;d13s19;;;;;;;;;;;;s16;s17;s25;;s35;s35;s36;s21s32;s22s33;s23s34;s24s37;s28s29s30;s14s18;s21;s19s26;s23s39;s24s41;s22s42;s26s38;s27s40;d21;d22;d23;d24;d25;d26;d27;s25;s20s31;s27s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s44;s45;s45;s46;s47;s48;s49;s50;s51;s59;/rC:4.9677,5.6174,0;;4.7569,4.6399,0;5.9179,5.9292,0;0,1.0058,0;5.4309,-8.3646,0;5.7343,-9.3175,0;.868,-.4978,0;5.5039,3.9672,0;6.6649,5.2565,0;.868,1.5138,0;6.1002,-7.6215,0;6.7169,-9.5294,0;3.2858,.5023,0;1.736,-.0012,0;6.4616,4.2721,0;2.6938,-.3125,0;1.736,1.0058,0;7.0828,-7.8334,0;7.3961,-8.7884,0;8.617,3.6769,0;4.2628,-1.9057,0;8.483,1.2865,0;6.3729,-.3096,0;8.1499,-.9246,0;7.9448,-5.5819,0;2.1527,-3.5018,0;-.2846,-2.4724,0;1.1277,-2.3984,0;-.2106,-3.8847,0;9.045,-8.2582,0;7.2048,3.603,0;3.0028,-1.2636,0;7.8409,.0264,0;6.0398,-2.5207,0;6.3488,-3.4718,0;5.7308,-1.5696,0;6.6577,-4.4229,0;7.9479,2.9338,0;3.3117,-2.2146,0;7.5319,.9775,0;5.4218,-.6186,0;.4585,-3.1416,0;2.6938,1.3169,0;9.5952,3.4689,0;8.2538,-6.533,0;8.691,2.2646,0;6.5809,.6685,0;4.4708,-.9275,0;6.9667,-5.3739,0;2.3607,-2.5236,0;8.3081,4.628,0;5.0059,-2.5748,0;9.2261,.6173,0;7.116,-.9788,0;7.4807,-1.6677,0;8.614,-4.8388,0;2.8958,-4.1709,0;9.128,-1.1326,0;8.3737,-8.9993,0;1.2016,-3.8107,0;4.5961,5.952,0;-.4327,-.2506,0;4.2811,4.4861,0;6.0212,6.4184,0;-.4337,1.2545,0;4.9422,-8.2591,0;5.3981,-9.6875,0;.8677,-.9978,0;5.3984,3.4784,0;7.1399,5.4124,0;.868,2.0138,0;5.9464,-7.1457,0;6.8686,-10.0058,0;3.7858,.5023,0;-.6192,-2.8439,0;.05,-2.1008,0;-.6561,-2.1378,0;.7561,-2.0639,0;1.4992,-2.733,0;1.4623,-2.0269,0;.1609,-4.2193,0;-.5822,-3.5501,0;-.5452,-4.2562,0;8.6744,-7.9225,0;9.4156,-8.5938,0;9.3807,-7.8876,0;6.8702,3.2314,0;7.5393,3.9745,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.3654,-.128,0;8.3165,.1809,0;5.5642,-2.6752,0;6.5153,-2.3662,0;6.8243,-3.3173,0;5.8732,-3.6263,0;5.2553,-1.7241,0;6.2063,-1.4152,0;7.1333,-4.2684,0;6.1822,-4.5773,0;7.6133,2.5622,0;3.4662,-2.6902,0;7.3775,1.453,0;5.2674,-.143,0;2.8483,1.7924,0;9.7497,2.9934,0;9.9298,3.8405,0;8.7429,-6.6369,0;9.1665,2.4191,0;6.2093,1.0031,0;4.0992,-.593,0;6.6321,-5.7455,0;1.9891,-2.189,0;9.2825,-1.6081,0;

Duplicates CHEMBL100609

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100609.sdf

Formula	C₄₃H₅₄N₈O₁₀
MW	842.95
InChIKey	FIGISBJSOVEARM-DAWXQQSBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	61
Number_Rings	4
Number_Bonds	118
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	18
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	2.51
logP	5.9892
PSA	272.17
MR	225.606
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.01907
PM7_Total_Energy_ev	-10456.12123
PM7_Electronic_Energy_ev	-140939.57356
PM7_Dipole_Debye	6.20876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	700.11
PM7_COSMO_Volue_cubic_ang	1042.98
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.3360121212121214
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]-6-[(2-methoxyphenyl)carbamoylamino]hexanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2OC)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OC(C)(C)C
Canonical_SMILES	COc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
InChI	1/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/f/h45,47-52H,44H2
InChI_3D	1S/C43H54N8O10/c1-43(2,3)61-42(59)51-33(23-27-25-46-29-17-9-8-16-28(27)29)39(56)47-31(19-12-13-21-45-41(58)50-30-18-10-11-20-35(30)60-4)38(55)49-34(24-36(52)53)40(57)48-32(37(44)54)22-26-14-6-5-7-15-26/h5-11,14-18,20,25,31-34,46H,12-13,19,21-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,59)(H,52,53)(H2,45,50,58)/t31-,32-,33-,34-/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,3,4,2,5,6,7,35,36,9,10,8,11,12,37,13,38,32,33,34,14,16,17,15,18,19,42,39,40,41,20,25,21,24,22,23,26,27,43,45,50,44,49,47,48,46,51,56,59,52,55,53,54,57,58,60,61/E:(1,2,3)(6,7)(14,15)(52,53)/F:28,29,30,31,1,3,4,2,5,6,7,35,36,9,10,8,11,12,37,13,38,32,33,34,14,16,17,15,18,19,42,39,40,41,20,25,21,24,22,23,26,27,43,45,50,44,49,47,48,46,51,59,56,52,55,53,54,57,58,60,61/E:(1,2,3)(6,7)(14,15)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;s7;;d8;d9s10;d14s15;d11s15;d12;d13s19;;;;;;;;;;;;s16;s17;s25;;s35;s35;s36;s21s32;s22s33;s23s34;s24s37;s28s29s30;s14s18;s21;s19s26;s23s39;s24s41;s22s42;s26s38;s27s40;d21;d22;d23;d24;d25;d26;d27;s25;s20s31;s27s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s44;s45;s45;s46;s47;s48;s49;s50;s51;s59;/rC:4.9677,5.6174,0;;4.7569,4.6399,0;5.9179,5.9292,0;0,1.0058,0;5.4309,-8.3646,0;5.7343,-9.3175,0;.868,-.4978,0;5.5039,3.9672,0;6.6649,5.2565,0;.868,1.5138,0;6.1002,-7.6215,0;6.7169,-9.5294,0;3.2858,.5023,0;1.736,-.0012,0;6.4616,4.2721,0;2.6938,-.3125,0;1.736,1.0058,0;7.0828,-7.8334,0;7.3961,-8.7884,0;8.617,3.6769,0;4.2628,-1.9057,0;8.483,1.2865,0;6.3729,-.3096,0;8.1499,-.9246,0;7.9448,-5.5819,0;2.1527,-3.5018,0;-.2846,-2.4724,0;1.1277,-2.3984,0;-.2106,-3.8847,0;9.045,-8.2582,0;7.2048,3.603,0;3.0028,-1.2636,0;7.8409,.0264,0;6.0398,-2.5207,0;6.3488,-3.4718,0;5.7308,-1.5696,0;6.6577,-4.4229,0;7.9479,2.9338,0;3.3117,-2.2146,0;7.5319,.9775,0;5.4218,-.6186,0;.4585,-3.1416,0;2.6938,1.3169,0;9.5952,3.4689,0;8.2538,-6.533,0;8.691,2.2646,0;6.5809,.6685,0;4.4708,-.9275,0;6.9667,-5.3739,0;2.3607,-2.5236,0;8.3081,4.628,0;5.0059,-2.5748,0;9.2261,.6173,0;7.116,-.9788,0;7.4807,-1.6677,0;8.614,-4.8388,0;2.8958,-4.1709,0;9.128,-1.1326,0;8.3737,-8.9993,0;1.2016,-3.8107,0;4.5961,5.952,0;-.4327,-.2506,0;4.2811,4.4861,0;6.0212,6.4184,0;-.4337,1.2545,0;4.9422,-8.2591,0;5.3981,-9.6875,0;.8677,-.9978,0;5.3984,3.4784,0;7.1399,5.4124,0;.868,2.0138,0;5.9464,-7.1457,0;6.8686,-10.0058,0;3.7858,.5023,0;-.6192,-2.8439,0;.05,-2.1008,0;-.6561,-2.1378,0;.7561,-2.0639,0;1.4992,-2.733,0;1.4623,-2.0269,0;.1609,-4.2193,0;-.5822,-3.5501,0;-.5452,-4.2562,0;8.6744,-7.9225,0;9.4156,-8.5938,0;9.3807,-7.8876,0;6.8702,3.2314,0;7.5393,3.9745,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.3654,-.128,0;8.3165,.1809,0;5.5642,-2.6752,0;6.5153,-2.3662,0;6.8243,-3.3173,0;5.8732,-3.6263,0;5.2553,-1.7241,0;6.2063,-1.4152,0;7.1333,-4.2684,0;6.1822,-4.5773,0;7.6133,2.5622,0;3.4662,-2.6902,0;7.3775,1.453,0;5.2674,-.143,0;2.8483,1.7924,0;9.7497,2.9934,0;9.9298,3.8405,0;8.7429,-6.6369,0;9.1665,2.4191,0;6.2093,1.0031,0;4.0992,-.593,0;6.6321,-5.7455,0;1.9891,-2.189,0;9.2825,-1.6081,0;
Duplicates	CHEMBL100609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100609.sdf