CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105819_s0_p0_t0 (6060)

Formula C₂₇H₃₇N₇O₆

MW 555.63

InChIKey MZFNXDNNMBIFKH-JJUXZNNXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.29

logP 3.3579

PSA 212.8

MR 149.796

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.00879

PM7_Total_Energy_ev -6888.7534

PM7_Electronic_Energy_ev -73808.33559

PM7_Dipole_Debye 9.58373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 494.3

PM7_COSMO_Volue_cubic_ang 685.59

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.3206973974957035

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S})-2-(4-guanidinobutanoylamino)-3-(4-nitrophenyl)propanoyl]-methyl-amino]-3-hydroxy-~{N}-[(1~{R})-1-phenylethyl]butanamide

SMILES c1ccc(cc1)C(C)NC(=O)C(C(C)O)N(C(=O)C(Cc2ccc(cc2)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C

Canonical_SMILES O=C(N[C@H](C(=O)N([C@H](C(=O)N[C@@H](c1ccccc1)C)[C@@H](O)C)C)Cc1ccc(cc1)[N](=O)O)CCCN=C(N)N

InChI 1/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H4,28,29,30)/f/h31-32H,28-29H2

InChI_3D 1S/C27H38N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H,39,40)(H4,28,29,30)/t17-,18+,22+,24+/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,22,4,5,21,6,7,8,9,23,20,24,27,10,11,12,26,13,25,14,15,16,29,30,28,31,32,33,34,40,36,37,38,35,39/E:(5,6)(8,9)(11,12)(13,14)(28,29)(39,40)/F:m/E:m/CRV:34.5/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;s10;s13;s21;s22;s11s17;s14;s15s20;s18s25;d16s23;s16;s16;s14s24;s13s26;s15s19s25;s12;s34;d13;d14;d15;d34;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s30;s30;s31;s32;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,9.6239,0;4.2335,9.6239,0;2.4985,10.6291,0;4.2335,10.6291,0;3.366,9.1264,0;0,2.0104,0;3.366,11.1368,0;4.866,6.2604,0;1.5,4.6264,0;3.366,6.1264,0;9.366,7.1264,0;-1,3.7604,0;2.5,2.6264,0;1.634,6.1264,0;3.366,8.1264,0;5.866,6.2604,0;6.866,6.2604,0;7.866,6.2604,0;0,3.7604,0;2.5,4.6264,0;3.366,7.1264,0;2.5,3.6264,0;8.866,6.2604,0;10.366,7.1264,0;8.866,7.9925,0;1,3.7604,0;4.366,7.1264,0;2.5,5.6264,0;3.366,12.1368,0;2.5,12.6368,0;4.366,5.3944,0;1,5.4925,0;4.232,5.6264,0;4.232,12.6368,0;3.5,3.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0659,9.3733,0;4.6662,9.3733,0;2.0648,10.8778,0;4.6673,10.8778,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2,2.6264,0;3,2.6264,0;2.5,2.1264,0;1.884,6.5594,0;1.384,5.6934,0;1.201,6.3764,0;3.866,8.1264,0;2.866,8.1264,0;5.866,5.7604,0;5.866,6.7604,0;6.866,5.7604,0;6.866,6.7604,0;7.866,5.7604,0;7.866,6.7604,0;0,4.2604,0;3,4.6264,0;2.866,7.1264,0;2,3.6264,0;10.616,6.6934,0;10.616,7.5594,0;9.116,8.4255,0;8.366,7.9925,0;1.25,3.3274,0;4.616,7.5594,0;3.75,3.1934,0;

Duplicates CHEMBL105819_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t0.sdf

Formula	C₂₇H₃₇N₇O₆
MW	555.63
InChIKey	MZFNXDNNMBIFKH-JJUXZNNXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.29
logP	3.3579
PSA	212.8
MR	149.796
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.00879
PM7_Total_Energy_ev	-6888.7534
PM7_Electronic_Energy_ev	-73808.33559
PM7_Dipole_Debye	9.58373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	494.3
PM7_COSMO_Volue_cubic_ang	685.59
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.3206973974957035
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S})-2-(4-guanidinobutanoylamino)-3-(4-nitrophenyl)propanoyl]-methyl-amino]-3-hydroxy-~{N}-[(1~{R})-1-phenylethyl]butanamide
SMILES	c1ccc(cc1)C(C)NC(=O)C(C(C)O)N(C(=O)C(Cc2ccc(cc2)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C
Canonical_SMILES	O=C(N[C@H](C(=O)N([C@H](C(=O)N[C@@H](c1ccccc1)C)[C@@H](O)C)C)Cc1ccc(cc1)[N](=O)O)CCCN=C(N)N
InChI	1/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H4,28,29,30)/f/h31-32H,28-29H2
InChI_3D	1S/C27H38N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H,39,40)(H4,28,29,30)/t17-,18+,22+,24+/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,22,4,5,21,6,7,8,9,23,20,24,27,10,11,12,26,13,25,14,15,16,29,30,28,31,32,33,34,40,36,37,38,35,39/E:(5,6)(8,9)(11,12)(13,14)(28,29)(39,40)/F:m/E:m/CRV:34.5/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;s10;s13;s21;s22;s11s17;s14;s15s20;s18s25;d16s23;s16;s16;s14s24;s13s26;s15s19s25;s12;s34;d13;d14;d15;d34;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s30;s30;s31;s32;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,9.6239,0;4.2335,9.6239,0;2.4985,10.6291,0;4.2335,10.6291,0;3.366,9.1264,0;0,2.0104,0;3.366,11.1368,0;4.866,6.2604,0;1.5,4.6264,0;3.366,6.1264,0;9.366,7.1264,0;-1,3.7604,0;2.5,2.6264,0;1.634,6.1264,0;3.366,8.1264,0;5.866,6.2604,0;6.866,6.2604,0;7.866,6.2604,0;0,3.7604,0;2.5,4.6264,0;3.366,7.1264,0;2.5,3.6264,0;8.866,6.2604,0;10.366,7.1264,0;8.866,7.9925,0;1,3.7604,0;4.366,7.1264,0;2.5,5.6264,0;3.366,12.1368,0;2.5,12.6368,0;4.366,5.3944,0;1,5.4925,0;4.232,5.6264,0;4.232,12.6368,0;3.5,3.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0659,9.3733,0;4.6662,9.3733,0;2.0648,10.8778,0;4.6673,10.8778,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2,2.6264,0;3,2.6264,0;2.5,2.1264,0;1.884,6.5594,0;1.384,5.6934,0;1.201,6.3764,0;3.866,8.1264,0;2.866,8.1264,0;5.866,5.7604,0;5.866,6.7604,0;6.866,5.7604,0;6.866,6.7604,0;7.866,5.7604,0;7.866,6.7604,0;0,4.2604,0;3,4.6264,0;2.866,7.1264,0;2,3.6264,0;10.616,6.6934,0;10.616,7.5594,0;9.116,8.4255,0;8.366,7.9925,0;1.25,3.3274,0;4.616,7.5594,0;3.75,3.1934,0;
Duplicates	CHEMBL105819_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t0.sdf