CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190945_s0_p0 (2533208)

Formula C₃₁H₄₇N₉O₆S

MW 673.83

InChIKey TXUDXDVMPLFXBA-AZYXQIRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 96

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 15

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP 3.4795

PSA 268.25

MR 181.32

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.27335

PM7_Total_Energy_ev -8066.48995

PM7_Electronic_Energy_ev -96600.98872

PM7_Dipole_Debye 7.06938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 583.73

PM7_COSMO_Volue_cubic_ang 835.91

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 2.857227935433481

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-[4-(2-morpholinoethoxy)phenyl]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCCN3CCOCC3)C(=O)N)CCCCN)CCCNC(=N)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCN1CCOCC1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N

InChI 1/C31H47N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26H,1-3,5-6,12-19,32H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/f/h34,36-39H,33,35H2

InChI_3D 1S/C31H47N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26H,1-3,5-6,12-19,32H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/t23-,24-,26-/m0/s1

AuxInfo 1/1/N:20,21,22,1,23,24,6,2,3,4,5,26,27,16,17,25,18,19,28,7,8,9,30,31,10,29,12,14,13,11,15,36,34,32,35,40,39,37,38,33,42,44,43,41,45,46,47/E:(8,9)(10,11)(14,15)(17,18)(34,35)/F:m/E:(8,9)(10,11)(14,15)(17,18)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;s16;s17;;s20;;s20;s22;;s21;s22;s25;s8s12;s13s23;s14s24;w15;s16s17s25;s12;s15;s26;s11s31;s13s29;s14s30;s15s27;d11;d12;d13;d14;s18s19;s9s28;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;/rC:2.928,-8.5023,0;-1.7425,-4.0027,0;-.875,-5.5052,0;-.872,-3.5001,0;-.0045,-5.0026,0;1.9487,-8.7119,0;3.4269,-9.3688,0;-1.7396,-5.0027,0;.0015,-3.9975,0;1.843,-9.7078,0;.9769,-10.2078,0;-4.1211,-6.3777,0;-3.2551,-7.6098,0;-1.2551,-9.3418,0;-4.2192,-13.2078,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.4872,-9.4758,0;-5.3532,-9.9758,0;-2.4872,-11.2078,0;-3.6211,-8.9758,0;-1.6211,-10.7078,0;.8675,-1.4975,0;-6.2192,-10.4758,0;-3.3532,-11.7078,0;.8675,-2.4975,0;-3.2551,-5.8777,0;-2.7551,-8.4758,0;-.7551,-10.2078,0;-3.3532,-13.7078,0;.8675,-.4975,0;-4.9872,-5.8777,0;-5.0852,-13.7078,0;-7.0852,-10.9758,0;.1109,-9.7078,0;-2.7551,-6.7437,0;-2.2551,-9.3418,0;-4.2192,-12.2078,0;.9769,-11.2078,0;-4.1211,-7.3777,0;-4.2551,-7.6098,0;-.7551,-8.4758,0;.8675,1.5129,0;.8675,-3.4975,0;2.7611,-10.1155,0;3.1313,-8.0455,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.8734,-3.0001,0;.4278,-5.2539,0;1.577,-8.3774,0;3.9242,-9.4202,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.7372,-9.0428,0;-4.2372,-9.9088,0;-5.6032,-9.5428,0;-5.1032,-10.4088,0;-2.2372,-11.6408,0;-2.7372,-10.7748,0;-3.8711,-8.5428,0;-3.3711,-9.4088,0;-1.8711,-10.2748,0;-1.3711,-11.1408,0;.3675,-1.4975,0;1.3675,-1.4975,0;-6.4692,-10.0428,0;-5.9692,-10.9088,0;-3.1032,-12.1408,0;-3.6032,-11.2748,0;1.3675,-2.4975,0;.3675,-2.4975,0;-3.5051,-5.4447,0;-2.3221,-8.2258,0;-.5051,-10.6408,0;-2.9202,-13.4578,0;-4.9872,-5.3777,0;-5.4202,-6.1277,0;-5.0852,-14.2078,0;-5.5183,-13.4578,0;-7.5183,-10.7258,0;-7.0852,-11.4758,0;.1109,-9.2078,0;-2.2551,-6.7437,0;-2.5051,-9.7748,0;-4.6522,-11.9578,0;

Duplicates CHEMBL5190945_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p0.sdf

Formula	C₃₁H₄₇N₉O₆S
MW	673.83
InChIKey	TXUDXDVMPLFXBA-AZYXQIRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	96
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	15
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	3.4795
PSA	268.25
MR	181.32
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.27335
PM7_Total_Energy_ev	-8066.48995
PM7_Electronic_Energy_ev	-96600.98872
PM7_Dipole_Debye	7.06938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	583.73
PM7_COSMO_Volue_cubic_ang	835.91
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	2.857227935433481
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-amino-1-[4-(2-morpholinoethoxy)phenyl]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCCN3CCOCC3)C(=O)N)CCCCN)CCCNC(=N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCCN1CCOCC1)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N
InChI	1/C31H47N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26H,1-3,5-6,12-19,32H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/f/h34,36-39H,33,35H2
InChI_3D	1S/C31H47N9O6S/c32-12-2-1-5-23(37-28(42)24(6-3-13-36-31(34)35)38-30(44)25-7-4-20-47-25)29(43)39-26(27(33)41)21-8-10-22(11-9-21)46-19-16-40-14-17-45-18-15-40/h4,7-11,20,23-24,26H,1-3,5-6,12-19,32H2,(H2,33,41)(H,37,42)(H,38,44)(H,39,43)(H4,34,35,36)/t23-,24-,26-/m0/s1
AuxInfo	1/1/N:20,21,22,1,23,24,6,2,3,4,5,26,27,16,17,25,18,19,28,7,8,9,30,31,10,29,12,14,13,11,15,36,34,32,35,40,39,37,38,33,42,44,43,41,45,46,47/E:(8,9)(10,11)(14,15)(17,18)(34,35)/F:m/E:(8,9)(10,11)(14,15)(17,18)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;;;;;;s16;s17;;s20;;s20;s22;;s21;s22;s25;s8s12;s13s23;s14s24;w15;s16s17s25;s12;s15;s26;s11s31;s13s29;s14s30;s15s27;d11;d12;d13;d14;s18s19;s9s28;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;/rC:2.928,-8.5023,0;-1.7425,-4.0027,0;-.875,-5.5052,0;-.872,-3.5001,0;-.0045,-5.0026,0;1.9487,-8.7119,0;3.4269,-9.3688,0;-1.7396,-5.0027,0;.0015,-3.9975,0;1.843,-9.7078,0;.9769,-10.2078,0;-4.1211,-6.3777,0;-3.2551,-7.6098,0;-1.2551,-9.3418,0;-4.2192,-13.2078,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.4872,-9.4758,0;-5.3532,-9.9758,0;-2.4872,-11.2078,0;-3.6211,-8.9758,0;-1.6211,-10.7078,0;.8675,-1.4975,0;-6.2192,-10.4758,0;-3.3532,-11.7078,0;.8675,-2.4975,0;-3.2551,-5.8777,0;-2.7551,-8.4758,0;-.7551,-10.2078,0;-3.3532,-13.7078,0;.8675,-.4975,0;-4.9872,-5.8777,0;-5.0852,-13.7078,0;-7.0852,-10.9758,0;.1109,-9.7078,0;-2.7551,-6.7437,0;-2.2551,-9.3418,0;-4.2192,-12.2078,0;.9769,-11.2078,0;-4.1211,-7.3777,0;-4.2551,-7.6098,0;-.7551,-8.4758,0;.8675,1.5129,0;.8675,-3.4975,0;2.7611,-10.1155,0;3.1313,-8.0455,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.8734,-3.0001,0;.4278,-5.2539,0;1.577,-8.3774,0;3.9242,-9.4202,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.7372,-9.0428,0;-4.2372,-9.9088,0;-5.6032,-9.5428,0;-5.1032,-10.4088,0;-2.2372,-11.6408,0;-2.7372,-10.7748,0;-3.8711,-8.5428,0;-3.3711,-9.4088,0;-1.8711,-10.2748,0;-1.3711,-11.1408,0;.3675,-1.4975,0;1.3675,-1.4975,0;-6.4692,-10.0428,0;-5.9692,-10.9088,0;-3.1032,-12.1408,0;-3.6032,-11.2748,0;1.3675,-2.4975,0;.3675,-2.4975,0;-3.5051,-5.4447,0;-2.3221,-8.2258,0;-.5051,-10.6408,0;-2.9202,-13.4578,0;-4.9872,-5.3777,0;-5.4202,-6.1277,0;-5.0852,-14.2078,0;-5.5183,-13.4578,0;-7.5183,-10.7258,0;-7.0852,-11.4758,0;.1109,-9.2078,0;-2.2551,-6.7437,0;-2.5051,-9.7748,0;-4.6522,-11.9578,0;
Duplicates	CHEMBL5190945_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190945_s0_p0.sdf