CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04667_p7_t0 (4985)

Formula C₁₇H₁₇N₅O₄

MW 355.35

InChIKey XQYFXZGKDDMSCJ-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.0006

PSA 148.74

MR 93.7256

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.50311

PM7_Total_Energy_ev -4426.68269

PM7_Electronic_Energy_ev -34412.20616

PM7_Dipole_Debye 8.1966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -1.82

PM7_COSMO_Area_square_ang 344.6

PM7_COSMO_Volue_cubic_ang 403.45

PM7_Electron_Affinity_ev 1.82

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.658

PM7_Electronigativity_ev 5.658

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 4.170526836894216

OPENEYE_Name 2-[2-[(1~{S})-1-azaniumyl-2-(1~{H}-imidazol-5-yl)ethyl]-5-hydroxy-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]imidazol-1-yl]acetate

SMILES c1c([nH]cn1)CC(c2nc(c(n2CC(=O)[O-])O)C=C3C=CC(=O)C=C3)[NH3+]

Canonical_SMILES OC(=O)Cn1c(O)c(nc1[C@H](Cc1cnc[nH]1)[NH3+])/C=C/1C=CC(=O)C=C1

InChI 1/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/f/h18,20H

InChI_3D 1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/p+1/t13-/m0/s1

AuxInfo 1/1/N:7,8,9,10,13,15,1,16,2,11,4,12,17,3,14,6,5,22,18,20,19,21,24,23,25,26/E:(1,2)(3,4)(24,25)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHH/rB:;;d1;d3;;;;d7;d8;s7s8;s9s10;s3d11;;s4;s14;s6s15;s1d2;s3d6;s2s4;s5s6s16;s17;s14;d12;d14;s5;s1;s2;s7;s8;s9;s10;s13;s15;s15;s16;s16;s17;s20;s22;s22;s26;s22;/rC:;1.3131,.9519,0;-5.2565,2.0341,0;-.3065,.9519,0;-5.5639,1.0825,0;-3.9443,1.081,0;-4.4434,3.8587,0;-6.0286,4.5637,0;-4.0349,4.7771,0;-5.6201,5.4822,0;-5.4382,3.7566,0;-4.6212,5.5935,0;-5.8446,2.8429,0;-4.7622,-1.5089,0;-1.9711,1.492,0;-4.7597,-.5089,0;-2.2797,.5409,0;1.0014,0,0;-4.2551,2.0332,0;.5007,1.5426,0;-4.7572,.4911,0;-2.5884,-.4103,0;-5.6294,-2.0068,0;-4.2148,6.5072,0;-3.8974,-2.0111,0;-6.5153,.7748,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1499,3.4538,0;-6.5258,4.5106,0;-3.5375,4.8281,0;-5.9154,5.8857,0;-6.3418,2.7905,0;-2.4466,1.6464,0;-1.8167,1.9676,0;-4.2597,-.5102,0;-5.2597,-.5077,0;-1.8041,.3865,0;.4999,2.0426,0;-2.1128,-.5646,0;-3.0639,-.256,0;-6.8865,1.1098,0;-2.7427,-.8859,0;

Duplicates DB04667_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04667_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04667_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04667_p7_t0.sdf

Formula	C₁₇H₁₇N₅O₄
MW	355.35
InChIKey	XQYFXZGKDDMSCJ-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.0006
PSA	148.74
MR	93.7256
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.50311
PM7_Total_Energy_ev	-4426.68269
PM7_Electronic_Energy_ev	-34412.20616
PM7_Dipole_Debye	8.1966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-1.82
PM7_COSMO_Area_square_ang	344.6
PM7_COSMO_Volue_cubic_ang	403.45
PM7_Electron_Affinity_ev	1.82
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.658
PM7_Electronigativity_ev	5.658
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	4.170526836894216
OPENEYE_Name	2-[2-[(1~{S})-1-azaniumyl-2-(1~{H}-imidazol-5-yl)ethyl]-5-hydroxy-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]imidazol-1-yl]acetate
SMILES	c1c([nH]cn1)CC(c2nc(c(n2CC(=O)[O-])O)C=C3C=CC(=O)C=C3)[NH3+]
Canonical_SMILES	OC(=O)Cn1c(O)c(nc1[C@H](Cc1cnc[nH]1)[NH3+])/C=C/1C=CC(=O)C=C1
InChI	1/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/f/h18,20H
InChI_3D	1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/p+1/t13-/m0/s1
AuxInfo	1/1/N:7,8,9,10,13,15,1,16,2,11,4,12,17,3,14,6,5,22,18,20,19,21,24,23,25,26/E:(1,2)(3,4)(24,25)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHH/rB:;;d1;d3;;;;d7;d8;s7s8;s9s10;s3d11;;s4;s14;s6s15;s1d2;s3d6;s2s4;s5s6s16;s17;s14;d12;d14;s5;s1;s2;s7;s8;s9;s10;s13;s15;s15;s16;s16;s17;s20;s22;s22;s26;s22;/rC:;1.3131,.9519,0;-5.2565,2.0341,0;-.3065,.9519,0;-5.5639,1.0825,0;-3.9443,1.081,0;-4.4434,3.8587,0;-6.0286,4.5637,0;-4.0349,4.7771,0;-5.6201,5.4822,0;-5.4382,3.7566,0;-4.6212,5.5935,0;-5.8446,2.8429,0;-4.7622,-1.5089,0;-1.9711,1.492,0;-4.7597,-.5089,0;-2.2797,.5409,0;1.0014,0,0;-4.2551,2.0332,0;.5007,1.5426,0;-4.7572,.4911,0;-2.5884,-.4103,0;-5.6294,-2.0068,0;-4.2148,6.5072,0;-3.8974,-2.0111,0;-6.5153,.7748,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1499,3.4538,0;-6.5258,4.5106,0;-3.5375,4.8281,0;-5.9154,5.8857,0;-6.3418,2.7905,0;-2.4466,1.6464,0;-1.8167,1.9676,0;-4.2597,-.5102,0;-5.2597,-.5077,0;-1.8041,.3865,0;.4999,2.0426,0;-2.1128,-.5646,0;-3.0639,-.256,0;-6.8865,1.1098,0;-2.7427,-.8859,0;
Duplicates	DB04667_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04667_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04667_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04667_p7_t0.sdf