CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110433_s0_p0 (11277)

Formula C₂₆H₃₄N₈O₅S

MW 570.67

InChIKey JQCDPHABYSAVRG-OFPJRCRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.44

logP 1.7092

PSA 238.57

MR 155.526

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.87781

PM7_Total_Energy_ev -6794.99763

PM7_Electronic_Energy_ev -68392.72643

PM7_Dipole_Debye 4.39054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 546.78

PM7_COSMO_Volue_cubic_ang 673.73

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.3518999127633875

OPENEYE_Name (6~{S},8~{a}~{S})-2-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

SMILES c1cc(ccc1CC(C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCN=C(N)N)N)O

Canonical_SMILES O=C([C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)[C@H](Cc1ccc(cc1)O)N)N[C@@H](C(=O)c1nccs1)CCCN=C(N)N

InChI 1/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/f/h32H,28-29H2

InChI_3D 1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19+,20-/m0/s1

AuxInfo 1/1/N:22,23,1,2,17,3,4,16,24,5,6,21,18,15,7,20,8,26,25,19,10,11,12,9,13,14,33,31,32,27,28,34,30,29,39,35,36,37,38,40/E:(3,4)(6,7)(28,29)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;;s22;s22;s11s23;s13s21;s5d9;d14s24;s10s19s20;s13s15s18;s14;s14;s26;s12s25;d10;d11;d12;d13;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s31;s32;s32;s33;s33;s34;s39;/rC:-1.7452,4.9982,0;-.0102,5.0033,0;-1.7481,6.0034,0;-.0131,6.0085,0;6.486,-3.6804,0;6.4847,-2.6803,0;-.8762,4.5033,0;-.8821,6.5137,0;4.9437,-3.1787,0;.868,-.4979,0;3.1937,-3.1786,0;3.5598,-.8126,0;-.8675,1.5033,0;-1.6365,-3.8124,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;.9616,-3.3125,0;1.8277,-2.8126,0;.0956,-3.8125,0;2.6937,-2.3126,0;-.8704,2.5033,0;5.5332,-3.9885,0;-.7704,-4.3125,0;1.736,-.0013,0;0,1.0058,0;-1.6364,-2.8124,0;-2.5025,-4.3124,0;-1.8704,2.5004,0;3.5598,-1.8126,0;.8674,-1.4979,0;2.6937,-4.0447,0;4.4259,-.3127,0;-1.732,1.0008,0;-.885,7.5137,0;5.5349,-2.3667,0;-2.1771,4.7464,0;.4232,4.7539,0;-2.1825,6.2509,0;.4199,6.2585,0;6.8905,-3.9743,0;6.8897,-2.3871,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;1.2116,-3.7456,0;.7117,-2.8795,0;1.5777,-2.3795,0;2.0777,-3.2456,0;.3456,-4.2455,0;-.1544,-3.3795,0;2.4437,-1.8796,0;-.3704,2.5047,0;-1.2034,-2.5625,0;-2.0694,-2.5624,0;-2.9355,-4.0624,0;-2.5025,-4.8124,0;-2.1191,2.0666,0;-2.1216,2.9326,0;3.9928,-2.0626,0;-1.3187,7.7624,0;

Duplicates CHEMBL110433_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110433_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110433_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110433_s0_p0.sdf

Formula	C₂₆H₃₄N₈O₅S
MW	570.67
InChIKey	JQCDPHABYSAVRG-OFPJRCRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.44
logP	1.7092
PSA	238.57
MR	155.526
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.87781
PM7_Total_Energy_ev	-6794.99763
PM7_Electronic_Energy_ev	-68392.72643
PM7_Dipole_Debye	4.39054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	546.78
PM7_COSMO_Volue_cubic_ang	673.73
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.3518999127633875
OPENEYE_Name	(6~{S},8~{a}~{S})-2-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1cc(ccc1CC(C(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCN=C(N)N)N)O
Canonical_SMILES	O=C([C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)[C@H](Cc1ccc(cc1)O)N)N[C@@H](C(=O)c1nccs1)CCCN=C(N)N
InChI	1/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/f/h32H,28-29H2
InChI_3D	1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19+,20-/m0/s1
AuxInfo	1/1/N:22,23,1,2,17,3,4,16,24,5,6,21,18,15,7,20,8,26,25,19,10,11,12,9,13,14,33,31,32,27,28,34,30,29,39,35,36,37,38,40/E:(3,4)(6,7)(28,29)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;;s22;s22;s11s23;s13s21;s5d9;d14s24;s10s19s20;s13s15s18;s14;s14;s26;s12s25;d10;d11;d12;d13;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s31;s32;s32;s33;s33;s34;s39;/rC:-1.7452,4.9982,0;-.0102,5.0033,0;-1.7481,6.0034,0;-.0131,6.0085,0;6.486,-3.6804,0;6.4847,-2.6803,0;-.8762,4.5033,0;-.8821,6.5137,0;4.9437,-3.1787,0;.868,-.4979,0;3.1937,-3.1786,0;3.5598,-.8126,0;-.8675,1.5033,0;-1.6365,-3.8124,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;.9616,-3.3125,0;1.8277,-2.8126,0;.0956,-3.8125,0;2.6937,-2.3126,0;-.8704,2.5033,0;5.5332,-3.9885,0;-.7704,-4.3125,0;1.736,-.0013,0;0,1.0058,0;-1.6364,-2.8124,0;-2.5025,-4.3124,0;-1.8704,2.5004,0;3.5598,-1.8126,0;.8674,-1.4979,0;2.6937,-4.0447,0;4.4259,-.3127,0;-1.732,1.0008,0;-.885,7.5137,0;5.5349,-2.3667,0;-2.1771,4.7464,0;.4232,4.7539,0;-2.1825,6.2509,0;.4199,6.2585,0;6.8905,-3.9743,0;6.8897,-2.3871,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;1.2116,-3.7456,0;.7117,-2.8795,0;1.5777,-2.3795,0;2.0777,-3.2456,0;.3456,-4.2455,0;-.1544,-3.3795,0;2.4437,-1.8796,0;-.3704,2.5047,0;-1.2034,-2.5625,0;-2.0694,-2.5624,0;-2.9355,-4.0624,0;-2.5025,-4.8124,0;-2.1191,2.0666,0;-2.1216,2.9326,0;3.9928,-2.0626,0;-1.3187,7.7624,0;
Duplicates	CHEMBL110433_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110433_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110433_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110433_s0_p0.sdf