CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107694 (8229)

Formula C₄₃H₅₄N₈O₉

MW 826.95

InChIKey OHDXPYVPMSQWLS-QNABWVQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 2.77

logP 5.8502

PSA 254.15

MR 224.136

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.82766

PM7_Total_Energy_ev -10160.8079

PM7_Electronic_Energy_ev -138434.23619

PM7_Dipole_Debye 7.93449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 679.01

PM7_COSMO_Volue_cubic_ang 1025.18

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.291097145718578

OPENEYE_Name (3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2~{S})-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-(isopropoxycarbonylamino)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)N(C(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OC(C)C)C

Canonical_SMILES CC(OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)CC(=O)O)CCCCNC(=O)Nc1ccccc1C)Cc1c[nH]c2c1cccc2)C

InChI 1/C43H54N8O9/c1-26(2)60-43(59)50-34(23-29-25-46-32-19-11-9-17-30(29)32)40(56)47-33(20-12-13-21-45-42(58)49-31-18-10-8-14-27(31)3)39(55)48-35(24-37(52)53)41(57)51(4)36(38(44)54)22-28-15-6-5-7-16-28/h5-11,14-19,25-26,33-36,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,55)(H,50,59)(H,52,53)(H2,45,49,58)/f/h45,47-50,52H,44H2

InChI_3D 1S/C43H54N8O9/c1-26(2)60-43(59)50-34(23-29-25-46-32-19-11-9-17-30(29)32)40(56)47-33(20-12-13-21-45-42(58)49-31-18-10-8-14-27(31)3)39(55)48-35(24-37(52)53)41(57)51(4)36(38(44)54)22-28-15-6-5-7-16-28/h5-11,14-19,25-26,33-36,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,55)(H,50,59)(H,52,53)(H2,45,49,58)/t33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,43,17,16,18,15,20,19,41,40,42,39,25,21,23,22,24,26,27,45,49,44,47,48,46,50,51,56,59,52,54,53,55,57,58,60/E:(1,2)(6,7)(15,16)(52,53)/F:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,43,17,16,18,15,20,19,41,40,42,39,25,21,23,22,24,26,27,45,49,44,47,48,46,50,51,59,56,52,54,53,55,57,58,60/E:(1,2)(6,7)(15,16)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;;;;s17;;;;s16;s18;s25;;s35;s35;s36;s21s32;s22s33;s23s37;s24s34;s29s30;s14s19;s21;s20s26;s22s41;s23s42;s26s38;s27s40;s24s31s39;d21;d22;d23;d24;d25;d26;d27;s25;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;s43;s44;s45;s45;s46;s47;s48;s49;s50;s59;/rC:8.8513,-9.0895,0;;8.6461,-10.0682,0;8.1101,-8.4181,0;-3.5833,-9.7024,0;0,1.0058,0;-2.6313,-9.3962,0;.868,-.4978,0;7.6901,-10.3788,0;7.1541,-8.7287,0;-4.3284,-9.0354,0;.868,1.5138,0;-2.4223,-8.413,0;3.2858,.5023,0;1.736,-.0012,0;6.9392,-9.7106,0;-4.1194,-8.0522,0;2.6938,-.3125,0;1.736,1.0058,0;-3.1653,-7.736,0;5.3461,-11.2796,0;3.8524,-3.879,0;3.8012,-6.5243,0;3.75,-9.1695,0;1.5389,-8.8364,0;-2.0062,-6.4489,0;4.7025,-1.6408,0;-4.8645,-7.3852,0;7.1398,-2.6702,0;7.0658,-1.2579,0;5.3973,-8.6344,0;5.9882,-10.0196,0;3.2345,-1.9769,0;2.4899,-8.5274,0;1.5901,-6.1911,0;.639,-6.5001,0;2.5412,-5.8822,0;-.312,-6.8091,0;5.0371,-10.3286,0;3.5435,-2.9279,0;3.4922,-5.5732,0;3.441,-8.2185,0;6.3967,-2.001,0;2.6938,1.3169,0;4.6769,-12.0227,0;-2.9573,-6.7579,0;3.1833,-4.6221,0;3.132,-7.2674,0;-1.2631,-7.1181,0;4.4945,-2.619,0;4.7281,-9.3775,0;6.3242,-11.4876,0;4.8306,-4.087,0;4.7793,-6.7322,0;3.0808,-9.9126,0;.7958,-8.1672,0;-1.7983,-5.4708,0;3.9594,-.9717,0;1.3309,-9.8145,0;5.6536,-1.3319,0;9.3268,-8.935,0;-.4327,-.2506,0;9.0182,-10.4023,0;8.2148,-7.9292,0;-3.6873,-10.1915,0;-.4337,1.2545,0;-2.2603,-9.7313,0;.8677,-.9978,0;7.5876,-10.8682,0;6.7835,-8.393,0;-4.8037,-9.1906,0;.868,2.0138,0;-1.9463,-8.2599,0;3.7858,.5023,0;-4.531,-7.0127,0;-5.1979,-7.7578,0;-5.237,-7.0517,0;7.4744,-2.2986,0;6.8052,-3.0418,0;7.5113,-3.0048,0;6.6943,-.9233,0;7.4374,-1.5925,0;7.4004,-.8864,0;5.0257,-8.2998,0;5.7319,-8.2628,0;5.7688,-8.969,0;6.1427,-10.4951,0;5.8337,-9.5441,0;3.71,-1.8224,0;2.759,-2.1314,0;2.3355,-8.0519,0;2.6444,-9.003,0;1.7446,-6.6667,0;1.4356,-5.7156,0;.4845,-6.0246,0;.7935,-6.9756,0;2.6957,-6.3577,0;2.3867,-5.4066,0;-.4665,-6.3335,0;-.1576,-7.2846,0;4.5616,-10.483,0;3.0679,-3.0824,0;3.9678,-5.4187,0;3.9166,-8.064,0;6.0621,-2.3726,0;2.8483,1.7924,0;4.1878,-11.9188,0;4.8314,-12.4983,0;-3.3289,-6.4233,0;2.6942,-4.5182,0;2.643,-7.1634,0;-1.3671,-7.6071,0;4.8661,-2.9536,0;.8554,-9.969,0;

Duplicates CHEMBL107694

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107694.sdf

Formula	C₄₃H₅₄N₈O₉
MW	826.95
InChIKey	OHDXPYVPMSQWLS-QNABWVQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	2.77
logP	5.8502
PSA	254.15
MR	224.136
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.82766
PM7_Total_Energy_ev	-10160.8079
PM7_Electronic_Energy_ev	-138434.23619
PM7_Dipole_Debye	7.93449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	679.01
PM7_COSMO_Volue_cubic_ang	1025.18
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.291097145718578
OPENEYE_Name	(3~{S})-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2~{S})-2-[[(2~{S})-3-(1~{H}-indol-3-yl)-2-(isopropoxycarbonylamino)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)N(C(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)Nc2ccccc2C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OC(C)C)C
Canonical_SMILES	CC(OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)CC(=O)O)CCCCNC(=O)Nc1ccccc1C)Cc1c[nH]c2c1cccc2)C
InChI	1/C43H54N8O9/c1-26(2)60-43(59)50-34(23-29-25-46-32-19-11-9-17-30(29)32)40(56)47-33(20-12-13-21-45-42(58)49-31-18-10-8-14-27(31)3)39(55)48-35(24-37(52)53)41(57)51(4)36(38(44)54)22-28-15-6-5-7-16-28/h5-11,14-19,25-26,33-36,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,55)(H,50,59)(H,52,53)(H2,45,49,58)/f/h45,47-50,52H,44H2
InChI_3D	1S/C43H54N8O9/c1-26(2)60-43(59)50-34(23-29-25-46-32-19-11-9-17-30(29)32)40(56)47-33(20-12-13-21-45-42(58)49-31-18-10-8-14-27(31)3)39(55)48-35(24-37(52)53)41(57)51(4)36(38(44)54)22-28-15-6-5-7-16-28/h5-11,14-19,25-26,33-36,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,55)(H,50,59)(H,52,53)(H2,45,49,58)/t33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,43,17,16,18,15,20,19,41,40,42,39,25,21,23,22,24,26,27,45,49,44,47,48,46,50,51,56,59,52,54,53,55,57,58,60/E:(1,2)(6,7)(15,16)(52,53)/F:29,30,28,31,1,3,4,5,2,7,6,35,36,11,9,10,8,13,12,37,38,32,33,34,14,43,17,16,18,15,20,19,41,40,42,39,25,21,23,22,24,26,27,45,49,44,47,48,46,50,51,59,56,52,54,53,55,57,58,60/E:(1,2)(6,7)(15,16)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;;;;s17;;;;s16;s18;s25;;s35;s35;s36;s21s32;s22s33;s23s37;s24s34;s29s30;s14s19;s21;s20s26;s22s41;s23s42;s26s38;s27s40;s24s31s39;d21;d22;d23;d24;d25;d26;d27;s25;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;s43;s44;s45;s45;s46;s47;s48;s49;s50;s59;/rC:8.8513,-9.0895,0;;8.6461,-10.0682,0;8.1101,-8.4181,0;-3.5833,-9.7024,0;0,1.0058,0;-2.6313,-9.3962,0;.868,-.4978,0;7.6901,-10.3788,0;7.1541,-8.7287,0;-4.3284,-9.0354,0;.868,1.5138,0;-2.4223,-8.413,0;3.2858,.5023,0;1.736,-.0012,0;6.9392,-9.7106,0;-4.1194,-8.0522,0;2.6938,-.3125,0;1.736,1.0058,0;-3.1653,-7.736,0;5.3461,-11.2796,0;3.8524,-3.879,0;3.8012,-6.5243,0;3.75,-9.1695,0;1.5389,-8.8364,0;-2.0062,-6.4489,0;4.7025,-1.6408,0;-4.8645,-7.3852,0;7.1398,-2.6702,0;7.0658,-1.2579,0;5.3973,-8.6344,0;5.9882,-10.0196,0;3.2345,-1.9769,0;2.4899,-8.5274,0;1.5901,-6.1911,0;.639,-6.5001,0;2.5412,-5.8822,0;-.312,-6.8091,0;5.0371,-10.3286,0;3.5435,-2.9279,0;3.4922,-5.5732,0;3.441,-8.2185,0;6.3967,-2.001,0;2.6938,1.3169,0;4.6769,-12.0227,0;-2.9573,-6.7579,0;3.1833,-4.6221,0;3.132,-7.2674,0;-1.2631,-7.1181,0;4.4945,-2.619,0;4.7281,-9.3775,0;6.3242,-11.4876,0;4.8306,-4.087,0;4.7793,-6.7322,0;3.0808,-9.9126,0;.7958,-8.1672,0;-1.7983,-5.4708,0;3.9594,-.9717,0;1.3309,-9.8145,0;5.6536,-1.3319,0;9.3268,-8.935,0;-.4327,-.2506,0;9.0182,-10.4023,0;8.2148,-7.9292,0;-3.6873,-10.1915,0;-.4337,1.2545,0;-2.2603,-9.7313,0;.8677,-.9978,0;7.5876,-10.8682,0;6.7835,-8.393,0;-4.8037,-9.1906,0;.868,2.0138,0;-1.9463,-8.2599,0;3.7858,.5023,0;-4.531,-7.0127,0;-5.1979,-7.7578,0;-5.237,-7.0517,0;7.4744,-2.2986,0;6.8052,-3.0418,0;7.5113,-3.0048,0;6.6943,-.9233,0;7.4374,-1.5925,0;7.4004,-.8864,0;5.0257,-8.2998,0;5.7319,-8.2628,0;5.7688,-8.969,0;6.1427,-10.4951,0;5.8337,-9.5441,0;3.71,-1.8224,0;2.759,-2.1314,0;2.3355,-8.0519,0;2.6444,-9.003,0;1.7446,-6.6667,0;1.4356,-5.7156,0;.4845,-6.0246,0;.7935,-6.9756,0;2.6957,-6.3577,0;2.3867,-5.4066,0;-.4665,-6.3335,0;-.1576,-7.2846,0;4.5616,-10.483,0;3.0679,-3.0824,0;3.9678,-5.4187,0;3.9166,-8.064,0;6.0621,-2.3726,0;2.8483,1.7924,0;4.1878,-11.9188,0;4.8314,-12.4983,0;-3.3289,-6.4233,0;2.6942,-4.5182,0;2.643,-7.1634,0;-1.3671,-7.6071,0;4.8661,-2.9536,0;.8554,-9.969,0;
Duplicates	CHEMBL107694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107694.sdf