CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190844_s0_p0 (2533101)

Formula C₂₆H₃₀N₆O₆

MW 522.56

InChIKey KDXSNTRMMVKZHK-XBWZMNBMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.71

logP 4.4605

PSA 187.89

MR 143.407

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.16503

PM7_Total_Energy_ev -6487.12679

PM7_Electronic_Energy_ev -57316.82718

PM7_Dipole_Debye 5.2298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 546.75

PM7_COSMO_Volue_cubic_ang 610.29

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 3.030733608759909

OPENEYE_Name methyl 6-[[(2~{S})-5-guanidino-2-[(4-methoxyphenyl)carbamoylamino]pentanoyl]amino]-4-hydroxy-naphthalene-2-carboxylate

SMILES c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=N)N)NC(=O)Nc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)N[C@H](C(=O)Nc1ccc2c(c1)c(O)cc(c2)C(=O)OC)CCCNC(=N)N

InChI 1/C26H30N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,33H,3-4,11H2,1-2H3,(H,30,34)(H4,27,28,29)(H2,31,32,36)/f/h27,29-32H,28H2

InChI_3D 1S/C26H30N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,33H,3-4,11H2,1-2H3,(H,30,34)(H4,27,28,29)(H2,31,32,36)/t21-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,25,7,9,8,10,12,13,14,15,11,26,16,18,17,19,20,27,28,31,29,30,32,36,34,33,35,37,38/E:(7,8)(9,10)(27,28)/F:m/E:(7,8)(9,10)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s8s10;s7d9;s3d4;s2d8;s5d6;s9d11;s12;;;;;;;s23;s23;s18s24;w19;s19;s14s18;s13s20;s19s25;s20s26;d17;d18;d20;s16;s15s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s31;s32;s36;/rC:2.6038,-.4989,0;3.4748,.0022,0;7.4454,5.6197,0;5.9426,6.4868,0;7.9477,6.4904,0;6.4449,7.3574,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;6.4453,5.6223,0;3.4735,1.0079,0;7.4501,7.3636,0;.8679,1.5135,0;-.8653,-.5012,0;5.2056,1.0084,0;9.0724,-1.9547,0;6.071,3.2407,0;8.9498,8.2301,0;-1.7292,-2.0025,0;7.0719,-.2232,0;6.5717,.6427,0;7.5721,-1.0891,0;6.0714,1.5086,0;9.5721,-1.0885,0;9.5726,-2.8206,0;4.3394,1.5081,0;5.5707,4.1065,0;8.0724,-1.955,0;5.5712,2.3745,0;-1.732,-.0025,0;5.2058,.0084,0;7.071,3.2409,0;.8679,2.5135,0;7.9498,8.2298,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;7.6949,5.1864,0;5.4426,6.4859,0;8.4477,6.489,0;6.1935,7.7897,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;8.9497,8.7301,0;8.95,7.7301,0;9.4498,8.2302,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;7.5049,.0269,0;6.639,-.4733,0;7.0046,.8928,0;6.1387,.3926,0;8.0051,-.839,0;7.1392,-1.3392,0;6.5044,1.7587,0;9.322,-.6556,0;10.0726,-2.8205,0;9.3227,-3.2537,0;4.3393,2.0081,0;5.0707,4.1064,0;7.8225,-2.388,0;5.0712,2.3744,0;.4349,2.7635,0;

Duplicates CHEMBL5190844_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p0.sdf

Formula	C₂₆H₃₀N₆O₆
MW	522.56
InChIKey	KDXSNTRMMVKZHK-XBWZMNBMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.71
logP	4.4605
PSA	187.89
MR	143.407
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.16503
PM7_Total_Energy_ev	-6487.12679
PM7_Electronic_Energy_ev	-57316.82718
PM7_Dipole_Debye	5.2298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	546.75
PM7_COSMO_Volue_cubic_ang	610.29
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	3.030733608759909
OPENEYE_Name	methyl 6-[[(2~{S})-5-guanidino-2-[(4-methoxyphenyl)carbamoylamino]pentanoyl]amino]-4-hydroxy-naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=N)N)NC(=O)Nc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)N[C@H](C(=O)Nc1ccc2c(c1)c(O)cc(c2)C(=O)OC)CCCNC(=N)N
InChI	1/C26H30N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,33H,3-4,11H2,1-2H3,(H,30,34)(H4,27,28,29)(H2,31,32,36)/f/h27,29-32H,28H2
InChI_3D	1S/C26H30N6O6/c1-37-19-9-7-17(8-10-19)31-26(36)32-21(4-3-11-29-25(27)28)23(34)30-18-6-5-15-12-16(24(35)38-2)13-22(33)20(15)14-18/h5-10,12-14,21,33H,3-4,11H2,1-2H3,(H,30,34)(H4,27,28,29)(H2,31,32,36)/t21-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,25,7,9,8,10,12,13,14,15,11,26,16,18,17,19,20,27,28,31,29,30,32,36,34,33,35,37,38/E:(7,8)(9,10)(27,28)/F:m/E:(7,8)(9,10)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s8s10;s7d9;s3d4;s2d8;s5d6;s9d11;s12;;;;;;;s23;s23;s18s24;w19;s19;s14s18;s13s20;s19s25;s20s26;d17;d18;d20;s16;s15s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s31;s32;s36;/rC:2.6038,-.4989,0;3.4748,.0022,0;7.4454,5.6197,0;5.9426,6.4868,0;7.9477,6.4904,0;6.4449,7.3574,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;6.4453,5.6223,0;3.4735,1.0079,0;7.4501,7.3636,0;.8679,1.5135,0;-.8653,-.5012,0;5.2056,1.0084,0;9.0724,-1.9547,0;6.071,3.2407,0;8.9498,8.2301,0;-1.7292,-2.0025,0;7.0719,-.2232,0;6.5717,.6427,0;7.5721,-1.0891,0;6.0714,1.5086,0;9.5721,-1.0885,0;9.5726,-2.8206,0;4.3394,1.5081,0;5.5707,4.1065,0;8.0724,-1.955,0;5.5712,2.3745,0;-1.732,-.0025,0;5.2058,.0084,0;7.071,3.2409,0;.8679,2.5135,0;7.9498,8.2298,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;7.6949,5.1864,0;5.4426,6.4859,0;8.4477,6.489,0;6.1935,7.7897,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;8.9497,8.7301,0;8.95,7.7301,0;9.4498,8.2302,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;7.5049,.0269,0;6.639,-.4733,0;7.0046,.8928,0;6.1387,.3926,0;8.0051,-.839,0;7.1392,-1.3392,0;6.5044,1.7587,0;9.322,-.6556,0;10.0726,-2.8205,0;9.3227,-3.2537,0;4.3393,2.0081,0;5.0707,4.1064,0;7.8225,-2.388,0;5.0712,2.3744,0;.4349,2.7635,0;
Duplicates	CHEMBL5190844_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190844_s0_p0.sdf