CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104564_p0 (4744)

Formula C₂₆H₃₀N₆O₅

MW 506.56

InChIKey IAIDIPODDXKNFK-LRYKFAAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.48

logP 2.1931

PSA 191.99

MR 136.003

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.42144

PM7_Total_Energy_ev -6191.74987

PM7_Electronic_Energy_ev -57899.01334

PM7_Dipole_Debye 6.62581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 504.1

PM7_COSMO_Volue_cubic_ang 622.28

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.8182825816097683

OPENEYE_Name methyl (2~{S})-2-[[2-[[(2~{R})-5-amino-2-guanidino-5-oxo-pentanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(CCC(=O)N)N=C(N)N)c2ccccc2

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H](N=C(N)N)CCC(=O)N

InChI 1/C26H30N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21H,13-16H2,1H3,(H2,27,33)(H,30,35)(H,31,34)(H4,28,29,32)/f/h30-31H,27-29H2

InChI_3D 1S/C26H30N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21H,13-16H2,1H3,(H2,27,33)(H,30,35)(H,31,34)(H4,28,29,32)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,3,4,5,6,7,1,2,8,9,10,11,24,22,21,23,12,13,14,25,26,15,16,17,18,19,28,29,30,31,32,27,33,34,35,36,37/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s22;s17s24;s18s21;d19s25;s15;s19;s19;s17s23;s16s26;d15;d16;d17;d18;s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s32;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;6,7.0208,0;1.5,9.8868,0;4,9.0208,0;-1,9.0208,0;5.866,10.5208,0;-2.5,8.1548,0;0,8.0208,0;6,8.0208,0;2.5,9.8868,0;6,9.0208,0;5,9.0208,0;0,9.0208,0;5,10.0208,0;5.134,6.5208,0;5.866,11.5208,0;6.732,10.0208,0;3.5,9.8868,0;1,9.0208,0;6.866,6.5208,0;1,10.7529,0;3.5,8.1548,0;-1.5,9.8868,0;-1.5,8.1548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-2.5,7.6548,0;-2.5,8.6548,0;-3,8.1548,0;-.5,8.0208,0;.5,8.0208,0;6.5,8.0208,0;5.5,8.0208,0;2.5,9.3868,0;2.5,10.3868,0;6,9.5208,0;6.5,9.0208,0;5,8.5208,0;0,9.5208,0;4.701,6.7708,0;5.134,6.0208,0;5.433,11.7708,0;6.299,11.7708,0;7.1651,10.2708,0;6.732,9.5208,0;3.75,10.3198,0;1.25,8.5878,0;

Duplicates CHEMBL104564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p0.sdf

Formula	C₂₆H₃₀N₆O₅
MW	506.56
InChIKey	IAIDIPODDXKNFK-LRYKFAAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.48
logP	2.1931
PSA	191.99
MR	136.003
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.42144
PM7_Total_Energy_ev	-6191.74987
PM7_Electronic_Energy_ev	-57899.01334
PM7_Dipole_Debye	6.62581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	504.1
PM7_COSMO_Volue_cubic_ang	622.28
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.8182825816097683
OPENEYE_Name	methyl (2~{S})-2-[[2-[[(2~{R})-5-amino-2-guanidino-5-oxo-pentanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(CCC(=O)N)N=C(N)N)c2ccccc2
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H](N=C(N)N)CCC(=O)N
InChI	1/C26H30N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21H,13-16H2,1H3,(H2,27,33)(H,30,35)(H,31,34)(H4,28,29,32)/f/h30-31H,27-29H2
InChI_3D	1S/C26H30N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21H,13-16H2,1H3,(H2,27,33)(H,30,35)(H,31,34)(H4,28,29,32)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,3,4,5,6,7,1,2,8,9,10,11,24,22,21,23,12,13,14,25,26,15,16,17,18,19,28,29,30,31,32,27,33,34,35,36,37/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s22;s17s24;s18s21;d19s25;s15;s19;s19;s17s23;s16s26;d15;d16;d17;d18;s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s32;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;6,7.0208,0;1.5,9.8868,0;4,9.0208,0;-1,9.0208,0;5.866,10.5208,0;-2.5,8.1548,0;0,8.0208,0;6,8.0208,0;2.5,9.8868,0;6,9.0208,0;5,9.0208,0;0,9.0208,0;5,10.0208,0;5.134,6.5208,0;5.866,11.5208,0;6.732,10.0208,0;3.5,9.8868,0;1,9.0208,0;6.866,6.5208,0;1,10.7529,0;3.5,8.1548,0;-1.5,9.8868,0;-1.5,8.1548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-2.5,7.6548,0;-2.5,8.6548,0;-3,8.1548,0;-.5,8.0208,0;.5,8.0208,0;6.5,8.0208,0;5.5,8.0208,0;2.5,9.3868,0;2.5,10.3868,0;6,9.5208,0;6.5,9.0208,0;5,8.5208,0;0,9.5208,0;4.701,6.7708,0;5.134,6.0208,0;5.433,11.7708,0;6.299,11.7708,0;7.1651,10.2708,0;6.732,9.5208,0;3.75,10.3198,0;1.25,8.5878,0;
Duplicates	CHEMBL104564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p0.sdf