CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191572_m2_s0_p0 (2533910)

Formula C₂₇H₂₉N₅O₅

MW 503.56

InChIKey YNZALAWJKGIQKE-XLJZTMHYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.33

logP 4.2408

PSA 163.47

MR 140.199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.32303

PM7_Total_Energy_ev -6114.58946

PM7_Electronic_Energy_ev -56696.11781

PM7_Dipole_Debye 8.25772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 501.82

PM7_COSMO_Volue_cubic_ang 603.45

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.2894252959542083

OPENEYE_Name methyl (2~{R})-6-guanidino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxo-acetyl]amino]hexanoate

SMILES c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3C(=O)C(=O)NC(C(=O)OC)CCCCNC(=N)N

Canonical_SMILES COC(=O)[C@H](NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2c(c1)cccc2)CCCCNC(=N)N

InChI 1/C27H29N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3,(H,31,34)(H,32,35)(H4,28,29,30)/f/h28,30-32H,29H2

InChI_3D 1S/C27H29N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3,(H,31,34)(H,32,35)(H4,28,29,30)/t22-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,23,24,5,6,8,10,25,7,9,26,11,12,13,14,15,16,27,17,18,19,20,21,28,29,32,30,31,33,34,35,36,37/E:(28,29)/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;s15;s14;s17;;;;;s23;s23;s24;s20s25;w21;s21;s16s18;s19s27;s21s26;d17;d18;d19;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s32;/rC:;0,1.0057,0;7.8122,2.5143,0;6.9475,3.0166,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.8154,1.5142,0;3.4748,.0022,0;6.0771,2.5137,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.945,1.0114,0;6.0714,1.5086,0;6.9506,-.7386,0;4.3394,1.5081,0;7.8183,-1.2358,0;10.0475,-.3626,0;14.7529,-3.2135,0;11.5447,.5083,0;11.2856,-2.2246,0;12.1532,-2.7218,0;10.4179,-1.7274,0;13.0208,-3.219,0;9.5503,-1.2302,0;14.7497,-2.2135,0;15.6205,-3.7107,0;5.2056,1.0084,0;8.6827,-.733,0;13.8885,-3.7163,0;6.0862,-1.2414,0;4.3391,2.5081,0;7.8215,-2.2358,0;9.5447,.5018,0;11.0475,-.3594,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2452,2.7644,0;6.9481,3.5166,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.2488,1.265,0;3.9078,-.2479,0;5.6448,2.7649,0;2.5999,2.0124,0;11.9785,.2597,0;11.1109,.7569,0;11.7933,.9421,0;11.5342,-1.7908,0;11.037,-2.6584,0;12.4018,-2.288,0;11.9046,-3.1557,0;10.6666,-1.2936,0;10.1693,-2.1612,0;13.2694,-2.7852,0;12.7722,-3.6529,0;9.3017,-1.664,0;14.3158,-1.9649,0;16.0527,-3.4593,0;15.6221,-4.2107,0;5.2057,.5084,0;8.6811,-.233,0;13.8901,-4.2162,0;

Duplicates CHEMBL5191572_m2_s0_p0;CHEMBL5222140_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p0.sdf

Formula	C₂₇H₂₉N₅O₅
MW	503.56
InChIKey	YNZALAWJKGIQKE-XLJZTMHYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.33
logP	4.2408
PSA	163.47
MR	140.199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.32303
PM7_Total_Energy_ev	-6114.58946
PM7_Electronic_Energy_ev	-56696.11781
PM7_Dipole_Debye	8.25772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	501.82
PM7_COSMO_Volue_cubic_ang	603.45
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.2894252959542083
OPENEYE_Name	methyl (2~{R})-6-guanidino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxo-acetyl]amino]hexanoate
SMILES	c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3C(=O)C(=O)NC(C(=O)OC)CCCCNC(=N)N
Canonical_SMILES	COC(=O)[C@H](NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2c(c1)cccc2)CCCCNC(=N)N
InChI	1/C27H29N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3,(H,31,34)(H,32,35)(H4,28,29,30)/f/h28,30-32H,29H2
InChI_3D	1S/C27H29N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3,(H,31,34)(H,32,35)(H4,28,29,30)/t22-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,23,24,5,6,8,10,25,7,9,26,11,12,13,14,15,16,27,17,18,19,20,21,28,29,32,30,31,33,34,35,36,37/E:(28,29)/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;s15;s14;s17;;;;;s23;s23;s24;s20s25;w21;s21;s16s18;s19s27;s21s26;d17;d18;d19;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s32;/rC:;0,1.0057,0;7.8122,2.5143,0;6.9475,3.0166,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.8154,1.5142,0;3.4748,.0022,0;6.0771,2.5137,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.945,1.0114,0;6.0714,1.5086,0;6.9506,-.7386,0;4.3394,1.5081,0;7.8183,-1.2358,0;10.0475,-.3626,0;14.7529,-3.2135,0;11.5447,.5083,0;11.2856,-2.2246,0;12.1532,-2.7218,0;10.4179,-1.7274,0;13.0208,-3.219,0;9.5503,-1.2302,0;14.7497,-2.2135,0;15.6205,-3.7107,0;5.2056,1.0084,0;8.6827,-.733,0;13.8885,-3.7163,0;6.0862,-1.2414,0;4.3391,2.5081,0;7.8215,-2.2358,0;9.5447,.5018,0;11.0475,-.3594,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2452,2.7644,0;6.9481,3.5166,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.2488,1.265,0;3.9078,-.2479,0;5.6448,2.7649,0;2.5999,2.0124,0;11.9785,.2597,0;11.1109,.7569,0;11.7933,.9421,0;11.5342,-1.7908,0;11.037,-2.6584,0;12.4018,-2.288,0;11.9046,-3.1557,0;10.6666,-1.2936,0;10.1693,-2.1612,0;13.2694,-2.7852,0;12.7722,-3.6529,0;9.3017,-1.664,0;14.3158,-1.9649,0;16.0527,-3.4593,0;15.6221,-4.2107,0;5.2057,.5084,0;8.6811,-.233,0;13.8901,-4.2162,0;
Duplicates	CHEMBL5191572_m2_s0_p0;CHEMBL5222140_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p0.sdf