CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110564_s0_p0_t0 (11423)

Formula C₁₈H₂₇N₇O₆

MW 437.45

InChIKey YHUDIIDXKHIBEX-DSLRGKGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.26

logP 1.3239

PSA 235.58

MR 110.699

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.57989

PM7_Total_Energy_ev -5648.97908

PM7_Electronic_Energy_ev -49822.22528

PM7_Dipole_Debye 1.46856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 402.54

PM7_COSMO_Volue_cubic_ang 527.84

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.5705058544092063

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

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)CCCN=C(N)N)[N+](=O)[O-]

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

InChI 1/C18H27N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H4,20,21,22)/f/h23-24H,19-21H2

InChI_3D 1S/C18H28N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H,30,31)(H4,20,21,22)/t10-,13-,15-/m0/s1

AuxInfo 1/1/N:11,14,13,1,2,3,4,15,12,18,5,6,17,7,16,8,9,10,20,21,22,19,23,24,25,31,27,28,29,26,30/E:(4,5)(6,7)(20,21)(30,31)/F:m/E:m/CRV:25.5/rA:58cCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s13;s14;s8;s9s12;s11s16;d10s15;s8;s10;s10;s7s17;s9s16;s6;s25;d7;d8;d9;d25;s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-2.5,-3.866,0;-1,-2,0;6,-2,0;-4.5,-2.866,0;0,-1,0;2.5,-2.866,0;3.5,-2.866,0;4.5,-2.866,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;5.5,-2.866,0;-1.634,-4.366,0;7,-2,0;5.5,-1.134,0;1,-2,0;-1.5,-2.866,0;0,3.0104,0;-.866,3.5104,0;1,-3.7321,0;-3.366,-4.366,0;-1.5,-1.134,0;.866,3.5104,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;3.5,-3.366,0;3.5,-2.366,0;4.5,-3.366,0;4.5,-2.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-1.201,-4.116,0;-1.634,-4.866,0;7.25,-2.433,0;7.25,-1.567,0;5.75,-.701,0;5,-1.134,0;1.25,-1.567,0;-1.25,-3.299,0;-3.933,-1.616,0;

Duplicates CHEMBL110564_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t0.sdf

Formula	C₁₈H₂₇N₇O₆
MW	437.45
InChIKey	YHUDIIDXKHIBEX-DSLRGKGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.26
logP	1.3239
PSA	235.58
MR	110.699
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.57989
PM7_Total_Energy_ev	-5648.97908
PM7_Electronic_Energy_ev	-49822.22528
PM7_Dipole_Debye	1.46856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	402.54
PM7_COSMO_Volue_cubic_ang	527.84
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.5705058544092063
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S})-2-(4-guanidinobutanoylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-hydroxy-butanamide
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)CCCN=C(N)N)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N)[C@@H](O)C)Cc1ccc(cc1)[N](=O)O)CCCN=C(N)N
InChI	1/C18H27N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H4,20,21,22)/f/h23-24H,19-21H2
InChI_3D	1S/C18H28N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H,30,31)(H4,20,21,22)/t10-,13-,15-/m0/s1
AuxInfo	1/1/N:11,14,13,1,2,3,4,15,12,18,5,6,17,7,16,8,9,10,20,21,22,19,23,24,25,31,27,28,29,26,30/E:(4,5)(6,7)(20,21)(30,31)/F:m/E:m/CRV:25.5/rA:58cCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s13;s14;s8;s9s12;s11s16;d10s15;s8;s10;s10;s7s17;s9s16;s6;s25;d7;d8;d9;d25;s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-2.5,-3.866,0;-1,-2,0;6,-2,0;-4.5,-2.866,0;0,-1,0;2.5,-2.866,0;3.5,-2.866,0;4.5,-2.866,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;5.5,-2.866,0;-1.634,-4.366,0;7,-2,0;5.5,-1.134,0;1,-2,0;-1.5,-2.866,0;0,3.0104,0;-.866,3.5104,0;1,-3.7321,0;-3.366,-4.366,0;-1.5,-1.134,0;.866,3.5104,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;3.5,-3.366,0;3.5,-2.366,0;4.5,-3.366,0;4.5,-2.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-1.201,-4.116,0;-1.634,-4.866,0;7.25,-2.433,0;7.25,-1.567,0;5.75,-.701,0;5,-1.134,0;1.25,-1.567,0;-1.25,-3.299,0;-3.933,-1.616,0;
Duplicates	CHEMBL110564_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t0.sdf