CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101898 (2044)

Formula C₂₆H₃₆N₆O₇

MW 544.61

InChIKey DFPBYINBHRTKDU-UYSMANPDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.69

logP 1.9594

PSA 212.58

MR 141.67

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.31447

PM7_Total_Energy_ev -6866.99581

PM7_Electronic_Energy_ev -70927.61575

PM7_Dipole_Debye 0.28629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 491.89

PM7_COSMO_Volue_cubic_ang 681.27

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.4108996389891697

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamidopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-amino-4-oxo-butanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)N)CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C

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

InChI 1/C26H36N6O7/c1-13(2)9-20(31-24(37)14(3)29-15(4)33)25(38)32-21(26(39)30-19(23(27)36)11-22(34)35)10-16-12-28-18-8-6-5-7-17(16)18/h5-8,12-14,19-21,28H,9-11H2,1-4H3,(H2,27,36)(H,29,33)(H,30,39)(H,31,37)(H,32,38)(H,34,35)/f/h29-32,34H,27H2

InChI_3D 1S/C26H36N6O7/c1-13(2)9-20(31-24(37)14(3)29-15(4)33)25(38)32-21(26(39)30-19(23(27)36)11-22(34)35)10-16-12-28-18-8-6-5-7-17(16)18/h5-8,12-14,19-21,28H,9-11H2,1-4H3,(H2,27,36)(H,29,33)(H,30,39)(H,31,37)(H,32,38)(H,34,35)/t14-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:17,18,16,15,1,2,3,4,21,19,20,5,26,23,9,7,6,8,22,25,24,14,10,11,13,12,28,27,29,30,32,31,33,38,39,34,35,37,36/E:(1,2)(34,35)/F:17,18,16,15,1,2,3,4,21,19,20,5,26,23,9,7,6,8,22,25,24,14,10,11,13,12,28,27,29,30,32,31,33,39,38,34,35,37,36/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s9;;;;s7;s14;;s10s20;s11s16;s12s19;s13s21;s17s18s21;s5s8;s10;s9s23;s12s22;s13s24;s11s25;d9;d10;d11;d12;d13;d14;s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s31;s32;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;1.1145,-7.0965,0;5.9372,-1.8875,0;1.2485,-4.7061,0;3.6207,-3.1657,0;2.1527,-3.5018,0;6.7542,-3.9689,0;1.8576,-7.7657,0;-.0898,-6.1923,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;6.0111,-3.2997,0;3.6389,-4.8401,0;5.268,-2.6306,0;.5793,-5.4492,0;3.3117,-2.2146,0;2.8958,-4.1709,0;4.382,-5.5093,0;2.6938,1.3169,0;5.6282,-.9364,0;1.3225,-6.1183,0;4.5988,-3.3737,0;2.3607,-2.5236,0;2.2267,-4.914,0;.1634,-7.4055,0;6.9153,-2.0954,0;.9395,-3.755,0;2.9515,-3.9088,0;1.2016,-3.8107,0;7.7053,-3.6599,0;6.5463,-4.947,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.523,-8.1372,0;2.1922,-7.3941,0;2.2292,-8.1002,0;.2817,-6.5269,0;-.4614,-5.8577,0;-.4244,-6.5638,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.3457,-2.9282,0;5.6765,-3.6713,0;3.3043,-5.2116,0;3.9735,-4.4685,0;4.8965,-2.296,0;.2078,-5.1146,0;3.7873,-2.0602,0;3.2304,-3.7994,0;4.7166,-5.1377,0;2.8483,1.7924,0;5.1391,-.8324,0;5.9628,-.5648,0;1.798,-5.9639,0;4.7533,-3.8492,0;1.9891,-2.189,0;2.3811,-5.3896,0;6.9178,-5.2816,0;

Duplicates CHEMBL101898

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101898.sdf

Formula	C₂₆H₃₆N₆O₇
MW	544.61
InChIKey	DFPBYINBHRTKDU-UYSMANPDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.69
logP	1.9594
PSA	212.58
MR	141.67
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.31447
PM7_Total_Energy_ev	-6866.99581
PM7_Electronic_Energy_ev	-70927.61575
PM7_Dipole_Debye	0.28629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	491.89
PM7_COSMO_Volue_cubic_ang	681.27
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.4108996389891697
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamidopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-amino-4-oxo-butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)N)CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)C)C
InChI	1/C26H36N6O7/c1-13(2)9-20(31-24(37)14(3)29-15(4)33)25(38)32-21(26(39)30-19(23(27)36)11-22(34)35)10-16-12-28-18-8-6-5-7-17(16)18/h5-8,12-14,19-21,28H,9-11H2,1-4H3,(H2,27,36)(H,29,33)(H,30,39)(H,31,37)(H,32,38)(H,34,35)/f/h29-32,34H,27H2
InChI_3D	1S/C26H36N6O7/c1-13(2)9-20(31-24(37)14(3)29-15(4)33)25(38)32-21(26(39)30-19(23(27)36)11-22(34)35)10-16-12-28-18-8-6-5-7-17(16)18/h5-8,12-14,19-21,28H,9-11H2,1-4H3,(H2,27,36)(H,29,33)(H,30,39)(H,31,37)(H,32,38)(H,34,35)/t14-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:17,18,16,15,1,2,3,4,21,19,20,5,26,23,9,7,6,8,22,25,24,14,10,11,13,12,28,27,29,30,32,31,33,38,39,34,35,37,36/E:(1,2)(34,35)/F:17,18,16,15,1,2,3,4,21,19,20,5,26,23,9,7,6,8,22,25,24,14,10,11,13,12,28,27,29,30,32,31,33,39,38,34,35,37,36/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s9;;;;s7;s14;;s10s20;s11s16;s12s19;s13s21;s17s18s21;s5s8;s10;s9s23;s12s22;s13s24;s11s25;d9;d10;d11;d12;d13;d14;s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s30;s31;s32;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;1.1145,-7.0965,0;5.9372,-1.8875,0;1.2485,-4.7061,0;3.6207,-3.1657,0;2.1527,-3.5018,0;6.7542,-3.9689,0;1.8576,-7.7657,0;-.0898,-6.1923,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;6.0111,-3.2997,0;3.6389,-4.8401,0;5.268,-2.6306,0;.5793,-5.4492,0;3.3117,-2.2146,0;2.8958,-4.1709,0;4.382,-5.5093,0;2.6938,1.3169,0;5.6282,-.9364,0;1.3225,-6.1183,0;4.5988,-3.3737,0;2.3607,-2.5236,0;2.2267,-4.914,0;.1634,-7.4055,0;6.9153,-2.0954,0;.9395,-3.755,0;2.9515,-3.9088,0;1.2016,-3.8107,0;7.7053,-3.6599,0;6.5463,-4.947,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.523,-8.1372,0;2.1922,-7.3941,0;2.2292,-8.1002,0;.2817,-6.5269,0;-.4614,-5.8577,0;-.4244,-6.5638,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.3457,-2.9282,0;5.6765,-3.6713,0;3.3043,-5.2116,0;3.9735,-4.4685,0;4.8965,-2.296,0;.2078,-5.1146,0;3.7873,-2.0602,0;3.2304,-3.7994,0;4.7166,-5.1377,0;2.8483,1.7924,0;5.1391,-.8324,0;5.9628,-.5648,0;1.798,-5.9639,0;4.7533,-3.8492,0;1.9891,-2.189,0;2.3811,-5.3896,0;6.9178,-5.2816,0;
Duplicates	CHEMBL101898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101898.sdf