CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191296_s0_p0 (2533595)

Formula C₂₅H₃₃N₅O₆

MW 499.57

InChIKey XZGYPANYOCFBHU-TZIFBJJYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.14

logP 2.0385

PSA 197.86

MR 134.09

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.0779

PM7_Total_Energy_ev -6218.87817

PM7_Electronic_Energy_ev -55522.25392

PM7_Dipole_Debye 6.2232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 527.14

PM7_COSMO_Volue_cubic_ang 620.05

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.5145325936599425

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-formyl-4-guanidino-butyl]-2-[[(2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanamide

SMILES c1cc(ccc1CCC(C(=O)NC(C=O)CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)O)O)O

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCc1ccc(cc1)O)CCCNC(=N)N

InChI 1/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/f/h26,28-30H,27H2

InChI_3D 1S/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/t18-,21-,22+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,17,5,6,7,8,19,22,18,13,9,10,23,11,12,24,25,14,15,16,26,27,30,28,29,31,34,35,36,32,33/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:m/E:(3,4)(5,6)(8,9)(10,11)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9;s10;s17;;s20;s20;s13s21;s14s19;s15s18;w16;s16;s14s23;s15s24;s16s22;d13;d14;d15;s11;s12;s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s30;s34;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.7335,-6.9975,0;1.0015,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7335,-8.0027,0;1.0015,-8.0027,0;;.134,-6.5,0;0,2.0104,0;.134,-8.5104,0;3.5,-.134,0;2,-2,0;.134,-3.5,0;8,-.268,0;0,-1,0;.134,-5.5,0;0,-2,0;5.5,-1.134,0;4.5,-1.134,0;6.5,-1.134,0;3.5,-1.134,0;1,-2,0;.134,-4.5,0;7.5,.5981,0;9,-.268,0;2.5,-1.134,0;1,-3,0;7.5,-1.134,0;4.366,.366,0;2.5,-2.866,0;-.7321,-3,0;0,3.0104,0;.134,-9.5104,0;-.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.1662,-6.7469,0;1.4341,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1673,-8.2514,0;1.4352,-8.2514,0;3.067,.116,0;.5,-1,0;-.5,-1,0;.634,-5.5,0;-.366,-5.5,0;-.5,-2,0;0,-2.5,0;5.5,-.634,0;5.5,-1.634,0;4.5,-1.634,0;4.5,-.634,0;6.5,-.634,0;6.5,-1.634,0;3.5,-1.634,0;1,-1.5,0;.634,-4.5,0;7,.5981,0;9.25,.1651,0;9.25,-.701,0;2.25,-.701,0;1.433,-3.25,0;7.75,-1.567,0;-.433,3.2604,0;-.299,-9.7604,0;-1.116,-4.067,0;

Duplicates CHEMBL5191296_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p0.sdf

Formula	C₂₅H₃₃N₅O₆
MW	499.57
InChIKey	XZGYPANYOCFBHU-TZIFBJJYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.14
logP	2.0385
PSA	197.86
MR	134.09
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.0779
PM7_Total_Energy_ev	-6218.87817
PM7_Electronic_Energy_ev	-55522.25392
PM7_Dipole_Debye	6.2232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	527.14
PM7_COSMO_Volue_cubic_ang	620.05
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.5145325936599425
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-formyl-4-guanidino-butyl]-2-[[(2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanamide
SMILES	c1cc(ccc1CCC(C(=O)NC(C=O)CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)O)O)O
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCc1ccc(cc1)O)CCCNC(=N)N
InChI	1/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/f/h26,28-30H,27H2
InChI_3D	1S/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/t18-,21-,22+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,17,5,6,7,8,19,22,18,13,9,10,23,11,12,24,25,14,15,16,26,27,30,28,29,31,34,35,36,32,33/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:m/E:(3,4)(5,6)(8,9)(10,11)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9;s10;s17;;s20;s20;s13s21;s14s19;s15s18;w16;s16;s14s23;s15s24;s16s22;d13;d14;d15;s11;s12;s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s30;s34;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.7335,-6.9975,0;1.0015,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7335,-8.0027,0;1.0015,-8.0027,0;;.134,-6.5,0;0,2.0104,0;.134,-8.5104,0;3.5,-.134,0;2,-2,0;.134,-3.5,0;8,-.268,0;0,-1,0;.134,-5.5,0;0,-2,0;5.5,-1.134,0;4.5,-1.134,0;6.5,-1.134,0;3.5,-1.134,0;1,-2,0;.134,-4.5,0;7.5,.5981,0;9,-.268,0;2.5,-1.134,0;1,-3,0;7.5,-1.134,0;4.366,.366,0;2.5,-2.866,0;-.7321,-3,0;0,3.0104,0;.134,-9.5104,0;-.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.1662,-6.7469,0;1.4341,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1673,-8.2514,0;1.4352,-8.2514,0;3.067,.116,0;.5,-1,0;-.5,-1,0;.634,-5.5,0;-.366,-5.5,0;-.5,-2,0;0,-2.5,0;5.5,-.634,0;5.5,-1.634,0;4.5,-1.634,0;4.5,-.634,0;6.5,-.634,0;6.5,-1.634,0;3.5,-1.634,0;1,-1.5,0;.634,-4.5,0;7,.5981,0;9.25,.1651,0;9.25,-.701,0;2.25,-.701,0;1.433,-3.25,0;7.75,-1.567,0;-.433,3.2604,0;-.299,-9.7604,0;-1.116,-4.067,0;
Duplicates	CHEMBL5191296_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p0.sdf