CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194003_p7 (2536564)

Formula C₂₈H₃₆N₄O₇

MW 540.62

InChIKey CYJAZIKQEIQCOG-YLQDWQFSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.36

logP 1.7386

PSA 188.62

MR 146.694

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.33047

PM7_Total_Energy_ev -6736.8084

PM7_Electronic_Energy_ev -71563.3618

PM7_Dipole_Debye 10.86644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 473.7

PM7_COSMO_Volue_cubic_ang 656.8

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.108

PM7_Electronigativity_ev 4.108

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.0958350720317935

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-5-(4-hydroxyphenoxy)pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(CCOc3ccc(cc3)O)[NH3+])O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)O)[NH3+])O)C

InChI 1/C28H36N4O7/c1-16(2)13-23(31-27(36)25(34)21(29)11-12-39-19-9-7-18(33)8-10-19)26(35)32-24(28(37)38)14-17-15-30-22-6-4-3-5-20(17)22/h3-10,15-16,21,23-25,30,33-34H,11-14,29H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/f/h29,31-32H

InChI_3D 1S/C28H36N4O7/c1-16(2)13-23(31-27(36)25(34)21(29)11-12-39-19-9-7-18(33)8-10-19)26(35)32-24(28(37)38)14-17-15-30-22-6-4-3-5-20(17)22/h3-10,15-16,21,23-25,30,33-34H,11-14,29H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/p+1/t21-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,21,23,22,20,9,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,38,33,34,35,37,39/E:(1,2)(7,8)(9,10)(37,38)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;;;;s11;;;s21;s15s22;s16;s17s20;s18s19s22;s21s25;s9s12;s28;s16s24;s15s26;d15;d16;d17;s13;s17;s25;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s38;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;12.1091,-3.819,0;13.2701,-2.5297,0;11.3621,-3.1463,0;12.5231,-1.857,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;13.0593,-3.5072,0;11.5653,-2.162,0;4.5988,-3.3737,0;6.0668,-3.0376,0;2.3607,-2.5236,0;6.4768,-5.9179,0;5.8347,-7.178,0;3.0028,-1.2636,0;8.9201,-2.1107,0;5.2168,-5.2758,0;9.8711,-1.8018,0;4.9078,-4.3247,0;7.0179,-2.7287,0;3.3117,-2.2146,0;5.5258,-6.2269,0;7.969,-2.4197,0;2.6938,1.3169,0;8.278,-3.3708,0;5.8589,-4.0158,0;3.6207,-3.1657,0;5.268,-2.6306,0;5.3237,-2.3685,0;1.6176,-1.8544,0;13.8024,-4.1764,0;2.1527,-3.5018,0;6.709,-1.7776,0;10.8222,-1.4928,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;12.0058,-4.3082,0;13.7458,-2.3759,0;10.887,-3.3022,0;12.6285,-1.3683,0;3.7858,.5023,0;6.3223,-5.4424,0;6.6313,-6.3935,0;6.9524,-5.7634,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;3.4783,-1.1091,0;2.5272,-1.4181,0;9.0745,-2.5863,0;8.7656,-1.6352,0;5.6923,-5.1213,0;4.7413,-5.4303,0;9.7167,-1.3262,0;10.0256,-2.2773,0;4.4323,-4.4792,0;7.1724,-3.2042,0;3.7873,-2.0602,0;5.0502,-6.3814,0;7.8145,-1.9442,0;2.8483,1.7924,0;8.7535,-3.2163,0;7.8024,-3.5253,0;6.2304,-4.3504,0;3.2861,-3.5373,0;14.2779,-4.0219,0;6.2199,-1.6736,0;8.4324,-3.8463,0;

Duplicates CHEMBL5194003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p7.sdf

Formula	C₂₈H₃₆N₄O₇
MW	540.62
InChIKey	CYJAZIKQEIQCOG-YLQDWQFSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.36
logP	1.7386
PSA	188.62
MR	146.694
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.33047
PM7_Total_Energy_ev	-6736.8084
PM7_Electronic_Energy_ev	-71563.3618
PM7_Dipole_Debye	10.86644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	473.7
PM7_COSMO_Volue_cubic_ang	656.8
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.108
PM7_Electronigativity_ev	4.108
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.0958350720317935
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-5-(4-hydroxyphenoxy)pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(CCOc3ccc(cc3)O)[NH3+])O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)O)[NH3+])O)C
InChI	1/C28H36N4O7/c1-16(2)13-23(31-27(36)25(34)21(29)11-12-39-19-9-7-18(33)8-10-19)26(35)32-24(28(37)38)14-17-15-30-22-6-4-3-5-20(17)22/h3-10,15-16,21,23-25,30,33-34H,11-14,29H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/f/h29,31-32H
InChI_3D	1S/C28H36N4O7/c1-16(2)13-23(31-27(36)25(34)21(29)11-12-39-19-9-7-18(33)8-10-19)26(35)32-24(28(37)38)14-17-15-30-22-6-4-3-5-20(17)22/h3-10,15-16,21,23-25,30,33-34H,11-14,29H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/p+1/t21-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,21,23,22,20,9,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,38,33,34,35,37,39/E:(1,2)(7,8)(9,10)(37,38)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;;;;s11;;;s21;s15s22;s16;s17s20;s18s19s22;s21s25;s9s12;s28;s16s24;s15s26;d15;d16;d17;s13;s17;s25;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s38;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;12.1091,-3.819,0;13.2701,-2.5297,0;11.3621,-3.1463,0;12.5231,-1.857,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;13.0593,-3.5072,0;11.5653,-2.162,0;4.5988,-3.3737,0;6.0668,-3.0376,0;2.3607,-2.5236,0;6.4768,-5.9179,0;5.8347,-7.178,0;3.0028,-1.2636,0;8.9201,-2.1107,0;5.2168,-5.2758,0;9.8711,-1.8018,0;4.9078,-4.3247,0;7.0179,-2.7287,0;3.3117,-2.2146,0;5.5258,-6.2269,0;7.969,-2.4197,0;2.6938,1.3169,0;8.278,-3.3708,0;5.8589,-4.0158,0;3.6207,-3.1657,0;5.268,-2.6306,0;5.3237,-2.3685,0;1.6176,-1.8544,0;13.8024,-4.1764,0;2.1527,-3.5018,0;6.709,-1.7776,0;10.8222,-1.4928,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;12.0058,-4.3082,0;13.7458,-2.3759,0;10.887,-3.3022,0;12.6285,-1.3683,0;3.7858,.5023,0;6.3223,-5.4424,0;6.6313,-6.3935,0;6.9524,-5.7634,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;3.4783,-1.1091,0;2.5272,-1.4181,0;9.0745,-2.5863,0;8.7656,-1.6352,0;5.6923,-5.1213,0;4.7413,-5.4303,0;9.7167,-1.3262,0;10.0256,-2.2773,0;4.4323,-4.4792,0;7.1724,-3.2042,0;3.7873,-2.0602,0;5.0502,-6.3814,0;7.8145,-1.9442,0;2.8483,1.7924,0;8.7535,-3.2163,0;7.8024,-3.5253,0;6.2304,-4.3504,0;3.2861,-3.5373,0;14.2779,-4.0219,0;6.2199,-1.6736,0;8.4324,-3.8463,0;
Duplicates	CHEMBL5194003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p7.sdf