CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186833_s0_p0 (2528698)

Formula C₂₆H₃₅N₇O₆

MW 541.61

InChIKey VSJWLOSBQHTHCK-HZWJMZOKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -4.61

logP 2.0023

PSA 232.75

MR 142.993

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.76539

PM7_Total_Energy_ev -6742.12345

PM7_Electronic_Energy_ev -69424.31066

PM7_Dipole_Debye 3.21651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 489.43

PM7_COSMO_Volue_cubic_ang 677.02

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.368386654325143

OPENEYE_Name 2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N

InChI 1/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H4,28,29,30)/f/h28,30-33,35H,29H2

InChI_3D 1S/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H4,28,29,30)/t19-,20+,21-/m0/s1

AuxInfo 1/1/N:1,2,3,21,4,5,22,6,7,8,9,23,19,18,20,10,11,12,25,26,24,16,14,13,15,17,29,27,28,33,30,32,31,38,37,39,35,34,36/E:(2,3)(5,6)(8,9)(10,11)(28,29)(35,36)/F:1,2,3,21,4,5,22,6,7,8,9,23,19,18,20,10,11,12,25,26,24,16,14,13,15,17,29,27,28,33,30,32,31,38,39,37,35,34,36/E:(2,3)(5,6)(8,9)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;;s21;s21;s13s18;s14s19;s15s22;w17;s17;s25;s13s20;s15s24;s14s26;s17s23;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2335,9.8739,0;2.4985,9.8739,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;3.366,9.3764,0;3.366,11.3868,0;0,5.0104,0;3.366,6.3764,0;1.5,4.8764,0;-2.5981,4.5104,0;4.366,1.3764,0;0,3.0104,0;3.366,8.3764,0;-1.7321,5.0104,0;3.5,3.8764,0;3.5,4.8764,0;3.5,2.8764,0;0,4.0104,0;3.366,7.3764,0;2.5,4.8764,0;5.2321,1.8764,0;4.366,.3764,0;4.366,7.3764,0;-.866,5.5104,0;1,4.0104,0;2.5,5.8764,0;3.5,1.8764,0;.866,5.5104,0;4.232,5.8764,0;1,5.7425,0;-2.5981,3.5104,0;3.366,12.3868,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6662,9.6233,0;2.0659,9.6233,0;4.6673,11.1278,0;2.0648,11.1278,0;-.5,3.0104,0;.5,3.0104,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;4,3.8764,0;3,3.8764,0;3.5,5.3764,0;4,4.8764,0;4,2.8764,0;3,2.8764,0;-.5,4.0104,0;2.866,7.3764,0;2.5,4.3764,0;5.2321,2.3764,0;4.799,.1264,0;3.933,.1264,0;4.616,6.9434,0;4.616,7.8094,0;-.866,6.0104,0;1.25,3.5774,0;2.067,6.1264,0;3.067,1.6264,0;3.799,12.6368,0;-3.8971,4.7604,0;

Duplicates CHEMBL5186833_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p0.sdf

Formula	C₂₆H₃₅N₇O₆
MW	541.61
InChIKey	VSJWLOSBQHTHCK-HZWJMZOKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-4.61
logP	2.0023
PSA	232.75
MR	142.993
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.76539
PM7_Total_Energy_ev	-6742.12345
PM7_Electronic_Energy_ev	-69424.31066
PM7_Dipole_Debye	3.21651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	489.43
PM7_COSMO_Volue_cubic_ang	677.02
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.368386654325143
OPENEYE_Name	2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H4,28,29,30)/f/h28,30-33,35H,29H2
InChI_3D	1S/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(37)32-20(7-4-12-30-26(28)29)25(39)33-21(24(38)31-15-22(35)36)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,38)(H,32,37)(H,33,39)(H,35,36)(H4,28,29,30)/t19-,20+,21-/m0/s1
AuxInfo	1/1/N:1,2,3,21,4,5,22,6,7,8,9,23,19,18,20,10,11,12,25,26,24,16,14,13,15,17,29,27,28,33,30,32,31,38,37,39,35,34,36/E:(2,3)(5,6)(8,9)(10,11)(28,29)(35,36)/F:1,2,3,21,4,5,22,6,7,8,9,23,19,18,20,10,11,12,25,26,24,16,14,13,15,17,29,27,28,33,30,32,31,38,39,37,35,34,36/E:(2,3)(5,6)(8,9)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;;s21;s21;s13s18;s14s19;s15s22;w17;s17;s25;s13s20;s15s24;s14s26;s17s23;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2335,9.8739,0;2.4985,9.8739,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;3.366,9.3764,0;3.366,11.3868,0;0,5.0104,0;3.366,6.3764,0;1.5,4.8764,0;-2.5981,4.5104,0;4.366,1.3764,0;0,3.0104,0;3.366,8.3764,0;-1.7321,5.0104,0;3.5,3.8764,0;3.5,4.8764,0;3.5,2.8764,0;0,4.0104,0;3.366,7.3764,0;2.5,4.8764,0;5.2321,1.8764,0;4.366,.3764,0;4.366,7.3764,0;-.866,5.5104,0;1,4.0104,0;2.5,5.8764,0;3.5,1.8764,0;.866,5.5104,0;4.232,5.8764,0;1,5.7425,0;-2.5981,3.5104,0;3.366,12.3868,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6662,9.6233,0;2.0659,9.6233,0;4.6673,11.1278,0;2.0648,11.1278,0;-.5,3.0104,0;.5,3.0104,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;4,3.8764,0;3,3.8764,0;3.5,5.3764,0;4,4.8764,0;4,2.8764,0;3,2.8764,0;-.5,4.0104,0;2.866,7.3764,0;2.5,4.3764,0;5.2321,2.3764,0;4.799,.1264,0;3.933,.1264,0;4.616,6.9434,0;4.616,7.8094,0;-.866,6.0104,0;1.25,3.5774,0;2.067,6.1264,0;3.067,1.6264,0;3.799,12.6368,0;-3.8971,4.7604,0;
Duplicates	CHEMBL5186833_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186833_s0_p0.sdf