CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194003_p0 (2536563)

Formula C₂₈H₃₆N₄O₇

MW 540.62

InChIKey CYJAZIKQEIQCOG-VAGJINPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

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 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.99

logP 3.1557

PSA 187

MR 145.436

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.62271

PM7_Total_Energy_ev -6737.79996

PM7_Electronic_Energy_ev -70539.67839

PM7_Dipole_Debye 2.82108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 488.9

PM7_COSMO_Volue_cubic_ang 670.95

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.0735076867643527

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CCOc3ccc(cc3)O)N)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)N)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/h31-32,37H

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)/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:18,19,1,2,3,4,5,6,7,8,21,23,22,20,9,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,38,33,34,37,35,39/E:(1,2)(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.1082,2.3625,0;6.8189,3.5235,0;7.4356,1.6155,0;6.1463,2.7765,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.7965,3.3127,0;6.4512,1.8187,0;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;6.4,-.8265,0;5.2168,-5.2758,0;6.091,.1245,0;4.9078,-4.3247,0;7.0179,-2.7287,0;3.3117,-2.2146,0;5.5258,-6.2269,0;6.709,-1.7776,0;2.6938,1.3169,0;7.66,-1.4686,0;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;8.4657,4.0558,0;2.1527,-3.5018,0;7.3269,-3.6797,0;5.782,1.0756,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.5975,2.2592,0;6.6651,3.9992,0;7.5915,1.1404,0;5.6575,2.8819,0;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;6.8755,-.672,0;5.9244,-.981,0;5.6923,-5.1213,0;4.7413,-5.4303,0;5.6155,-.0299,0;6.5665,.279,0;4.4323,-4.4792,0;7.4935,-2.5742,0;3.7873,-2.0602,0;5.0502,-6.3814,0;6.2334,-1.9321,0;2.8483,1.7924,0;7.764,-.9796,0;8.0316,-1.8032,0;6.2304,-4.3504,0;3.2861,-3.5373,0;8.3112,4.5313,0;1.6772,-3.6562,0;7.816,-3.7837,0;

Duplicates CHEMBL5194003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p0.sdf

Formula	C₂₈H₃₆N₄O₇
MW	540.62
InChIKey	CYJAZIKQEIQCOG-VAGJINPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
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	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.99
logP	3.1557
PSA	187
MR	145.436
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.62271
PM7_Total_Energy_ev	-6737.79996
PM7_Electronic_Energy_ev	-70539.67839
PM7_Dipole_Debye	2.82108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	488.9
PM7_COSMO_Volue_cubic_ang	670.95
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.0735076867643527
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-5-(4-hydroxyphenoxy)pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CCOc3ccc(cc3)O)N)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)N)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/h31-32,37H
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)/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:18,19,1,2,3,4,5,6,7,8,21,23,22,20,9,27,11,13,14,10,28,12,24,26,25,15,16,17,30,29,31,32,36,38,33,34,37,35,39/E:(1,2)(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.1082,2.3625,0;6.8189,3.5235,0;7.4356,1.6155,0;6.1463,2.7765,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.7965,3.3127,0;6.4512,1.8187,0;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;6.4,-.8265,0;5.2168,-5.2758,0;6.091,.1245,0;4.9078,-4.3247,0;7.0179,-2.7287,0;3.3117,-2.2146,0;5.5258,-6.2269,0;6.709,-1.7776,0;2.6938,1.3169,0;7.66,-1.4686,0;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;8.4657,4.0558,0;2.1527,-3.5018,0;7.3269,-3.6797,0;5.782,1.0756,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.5975,2.2592,0;6.6651,3.9992,0;7.5915,1.1404,0;5.6575,2.8819,0;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;6.8755,-.672,0;5.9244,-.981,0;5.6923,-5.1213,0;4.7413,-5.4303,0;5.6155,-.0299,0;6.5665,.279,0;4.4323,-4.4792,0;7.4935,-2.5742,0;3.7873,-2.0602,0;5.0502,-6.3814,0;6.2334,-1.9321,0;2.8483,1.7924,0;7.764,-.9796,0;8.0316,-1.8032,0;6.2304,-4.3504,0;3.2861,-3.5373,0;8.3112,4.5313,0;1.6772,-3.6562,0;7.816,-3.7837,0;
Duplicates	CHEMBL5194003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194003_p0.sdf