CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112055_s0 (13180)

Formula C₂₅H₃₄N₄O₉

MW 534.57

InChIKey DUPKHGKJDGPIFZ-SOWJYFGWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.34

logP -0.189

PSA 202.44

MR 136.993

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.91371

PM7_Total_Energy_ev -6934.2978

PM7_Electronic_Energy_ev -70264.00575

PM7_Dipole_Debye 2.45471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 480.23

PM7_COSMO_Volue_cubic_ang 646.84

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.4778329770908694

OPENEYE_Name (3~{S})-3-[[(2~{S},4~{R})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C=O)CC(=O)O)O)C(C)C)NC(=O)C)O

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)O)CC(=O)O

InChI 1/C25H34N4O9/c1-13(2)22(28-23(36)19(26-14(3)31)8-15-4-6-17(32)7-5-15)25(38)29-11-18(33)10-20(29)24(37)27-16(12-30)9-21(34)35/h4-7,12-13,16,18-20,22,32-33H,8-11H2,1-3H3,(H,26,31)(H,27,37)(H,28,36)(H,34,35)/f/h26-28,34H

InChI_3D 1S/C25H34N4O9/c1-13(2)22(28-23(36)19(26-14(3)31)8-15-4-6-17(32)7-5-15)25(38)29-11-18(33)10-20(29)24(37)27-16(12-30)9-21(34)35/h4-7,12-13,16,18-20,22,32-33H,8-11H2,1-3H3,(H,26,31)(H,27,37)(H,28,36)(H,34,35)/t16-,18+,19-,20-,22-/m0/s1

AuxInfo 1/1/N:18,19,17,1,2,3,4,20,21,13,14,7,25,10,5,22,6,16,24,15,12,23,11,8,9,29,27,28,26,30,33,36,38,35,37,34,31,32/E:(1,2)(4,5)(6,7)(34,35)/F:18,19,17,1,2,3,4,20,21,13,14,7,25,10,5,22,6,16,24,15,12,23,11,8,9,29,27,28,26,30,33,36,38,37,35,34,31,32/E:(1,2)(4,5)(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s8s13;s13s14;s10;;;s5;s12;s7s21;s9;s11s20;s18s19s23;s9s14s15;s8s22;s11s23;s10s24;d7;d8;d9;d10;d11;d12;s6;s12;s16;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s28;s29;s36;s37;s38;/rC:3.0079,6.1381,0;2.1427,4.6342,0;3.8792,5.6368,0;3.014,4.1329,0;2.1441,5.6342,0;3.8867,4.6317,0;-3.8383,-1.5659,0;-1.9056,.241,0;.4993,2.5426,0;-.7398,7.1388,0;-.3702,4.7733,0;-2.1122,-2.9873,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-1.6066,7.6375,0;-1.733,2.6732,0;-2.1011,4.0386,0;.6272,6.5069,0;-2.5184,-2.0735,0;-2.9245,-1.1597,0;-.3675,3.0413,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;-2.0108,-.7535,0;.1312,3.9081,0;-.7383,6.1388,0;-3.9435,-2.5603,0;-2.7143,.8292,0;1.3645,3.0439,0;.1255,7.6401,0;-1.3702,4.7718,0;-2.7004,-3.7959,0;4.7534,4.133,0;-1.1177,-3.0924,0;2.7127,-.3666,0;3.0064,6.6381,0;1.7097,4.3842,0;4.3111,5.8887,0;3.0133,3.6329,0;-4.2427,-1.2717,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.3573,8.0709,0;-1.8559,7.2041,0;-2.04,7.8868,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;.8765,6.9403,0;.1938,6.7562,0;-2.9753,-2.2766,0;-2.0615,-1.8704,0;-3.1276,-.7028,0;-.6169,2.6079,0;.5619,5.3908,0;-.985,3.9733,0;-1.6064,-1.0476,0;.6312,3.9088,0;-1.1709,5.8881,0;5.1861,4.3837,0;-.9146,-3.5493,0;2.8664,-.8424,0;

Duplicates CHEMBL112055_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112055_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112055_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112055_s0.sdf

Formula	C₂₅H₃₄N₄O₉
MW	534.57
InChIKey	DUPKHGKJDGPIFZ-SOWJYFGWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.34
logP	-0.189
PSA	202.44
MR	136.993
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.91371
PM7_Total_Energy_ev	-6934.2978
PM7_Electronic_Energy_ev	-70264.00575
PM7_Dipole_Debye	2.45471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	480.23
PM7_COSMO_Volue_cubic_ang	646.84
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.4778329770908694
OPENEYE_Name	(3~{S})-3-[[(2~{S},4~{R})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C=O)CC(=O)O)O)C(C)C)NC(=O)C)O
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)O)CC(=O)O
InChI	1/C25H34N4O9/c1-13(2)22(28-23(36)19(26-14(3)31)8-15-4-6-17(32)7-5-15)25(38)29-11-18(33)10-20(29)24(37)27-16(12-30)9-21(34)35/h4-7,12-13,16,18-20,22,32-33H,8-11H2,1-3H3,(H,26,31)(H,27,37)(H,28,36)(H,34,35)/f/h26-28,34H
InChI_3D	1S/C25H34N4O9/c1-13(2)22(28-23(36)19(26-14(3)31)8-15-4-6-17(32)7-5-15)25(38)29-11-18(33)10-20(29)24(37)27-16(12-30)9-21(34)35/h4-7,12-13,16,18-20,22,32-33H,8-11H2,1-3H3,(H,26,31)(H,27,37)(H,28,36)(H,34,35)/t16-,18+,19-,20-,22-/m0/s1
AuxInfo	1/1/N:18,19,17,1,2,3,4,20,21,13,14,7,25,10,5,22,6,16,24,15,12,23,11,8,9,29,27,28,26,30,33,36,38,35,37,34,31,32/E:(1,2)(4,5)(6,7)(34,35)/F:18,19,17,1,2,3,4,20,21,13,14,7,25,10,5,22,6,16,24,15,12,23,11,8,9,29,27,28,26,30,33,36,38,37,35,34,31,32/E:(1,2)(4,5)(6,7)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s8s13;s13s14;s10;;;s5;s12;s7s21;s9;s11s20;s18s19s23;s9s14s15;s8s22;s11s23;s10s24;d7;d8;d9;d10;d11;d12;s6;s12;s16;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s28;s29;s36;s37;s38;/rC:3.0079,6.1381,0;2.1427,4.6342,0;3.8792,5.6368,0;3.014,4.1329,0;2.1441,5.6342,0;3.8867,4.6317,0;-3.8383,-1.5659,0;-1.9056,.241,0;.4993,2.5426,0;-.7398,7.1388,0;-.3702,4.7733,0;-2.1122,-2.9873,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-1.6066,7.6375,0;-1.733,2.6732,0;-2.1011,4.0386,0;.6272,6.5069,0;-2.5184,-2.0735,0;-2.9245,-1.1597,0;-.3675,3.0413,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;-2.0108,-.7535,0;.1312,3.9081,0;-.7383,6.1388,0;-3.9435,-2.5603,0;-2.7143,.8292,0;1.3645,3.0439,0;.1255,7.6401,0;-1.3702,4.7718,0;-2.7004,-3.7959,0;4.7534,4.133,0;-1.1177,-3.0924,0;2.7127,-.3666,0;3.0064,6.6381,0;1.7097,4.3842,0;4.3111,5.8887,0;3.0133,3.6329,0;-4.2427,-1.2717,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.3573,8.0709,0;-1.8559,7.2041,0;-2.04,7.8868,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;.8765,6.9403,0;.1938,6.7562,0;-2.9753,-2.2766,0;-2.0615,-1.8704,0;-3.1276,-.7028,0;-.6169,2.6079,0;.5619,5.3908,0;-.985,3.9733,0;-1.6064,-1.0476,0;.6312,3.9088,0;-1.1709,5.8881,0;5.1861,4.3837,0;-.9146,-3.5493,0;2.8664,-.8424,0;
Duplicates	CHEMBL112055_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112055_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112055_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112055_s0.sdf