CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103904_p7 (4025)

Formula C₁₄H₁₈N₄O₅

MW 322.32

InChIKey BERDCXFVILOZHD-FJLWTCKZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP -2.2797

PSA 142.01

MR 84.539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.92359

PM7_Total_Energy_ev -4165.07815

PM7_Electronic_Energy_ev -32311.07776

PM7_Dipole_Debye 10.41483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.47

PM7_LUMO_Energy_ev -8.531

PM7_COSMO_Area_square_ang 298.07

PM7_COSMO_Volue_cubic_ang 353.29

PM7_Electron_Affinity_ev 8.531

PM7_Ionization_Energy_ev 15.47

PM7_Energy_Gap_ev 6.939

PM7_Global_Hardness_ev 3.4695

PM7_Global_Softness_ev 0.2882259691598213

PM7_Chemical_Potential_ev -12.0005

PM7_Electronigativity_ev 12.0005

PM7_Back_Donation_Energy_ev -0.867375

PM7_Electrophilicity_ev 20.753999171350337

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{R})-8-(carbamoyloxymethyl)-7-hydroxy-5-methyl-10,13-dioxo-2-aza-5-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium

SMILES C1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)[NH+]4C)[NH3+]

Canonical_SMILES NC(=O)OC[C@H]1C2=C(N3[C@]1(O)[C@@H]1[C@H](C3)[N@H+]1C)C(=O)C=C(C2=O)[NH3+]

InChI 1/C14H16N4O5/c1-17-7-3-18-10-8(19)2-6(15)11(20)9(10)5(4-23-13(16)21)14(18,22)12(7)17/h2,5,7,12,22H,3-4,15H2,1H3,(H2,16,21)/p+2/fC14H18N4O5/h15,17H,16H2/q+2

InChI_3D 1S/C14H16N4O5/c1-17-7-3-18-10-8(19)2-6(15)11(20)9(10)5(4-23-13(16)21)14(18,22)12(7)17/h2,5,7,12,22H,3-4,15H2,1H3,(H2,16,21)/p+2/t5-,7-,12-,14+,17+/m0/s1

AuxInfo 1/1/N:13,1,8,14,9,4,10,5,2,3,6,11,7,12,17,18,16,15,19,20,21,22,23/F:m/rA:41cCCCCCCCCCCCCCCNN+N+NOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s2s4;;;s2;s8;s10;s9s11;;s9;s3s8s12;s10s11s13;s4;s7;d5;d6;d7;s12;s7s14;s1;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s17;s17;s18;s18;s22;s16;s17;/rC:;1,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5441,-5.7228,0;3.3917,-.6672,0;1.6691,-2.4752,0;4.0608,-1.4103,0;3.5608,-2.2764,0;2.5827,-2.0685,0;6.2053,-1.6778,0;2.5441,-3.9907,0;2.4781,-1.0739,0;4.5608,-2.2764,0;-1.5,-.866,0;3.0441,-6.5888,0;1.5,.866,0;-.5,-2.5981,0;1.5441,-5.7228,0;1.7167,-1.5685,0;3.0441,-4.8568,0;-.25,.433,0;3.1417,-.2342,0;3.7962,-.3733,0;1.2646,-2.7691,0;4.4653,-1.1165,0;3.5086,-2.7736,0;6.3763,-2.1477,0;6.0343,-1.208,0;6.6751,-1.5068,0;2.1111,-4.2407,0;2.9771,-3.7407,0;-1.5,-1.366,0;-1.5,-.366,0;2.7941,-7.0218,0;3.5441,-6.5888,0;1.7167,-1.0685,0;4.6476,-2.7688,0;-2,-.866,0;

Duplicates CHEMBL103904_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103904_p7.sdf

Formula	C₁₄H₁₈N₄O₅
MW	322.32
InChIKey	BERDCXFVILOZHD-FJLWTCKZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	-2.2797
PSA	142.01
MR	84.539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.92359
PM7_Total_Energy_ev	-4165.07815
PM7_Electronic_Energy_ev	-32311.07776
PM7_Dipole_Debye	10.41483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.47
PM7_LUMO_Energy_ev	-8.531
PM7_COSMO_Area_square_ang	298.07
PM7_COSMO_Volue_cubic_ang	353.29
PM7_Electron_Affinity_ev	8.531
PM7_Ionization_Energy_ev	15.47
PM7_Energy_Gap_ev	6.939
PM7_Global_Hardness_ev	3.4695
PM7_Global_Softness_ev	0.2882259691598213
PM7_Chemical_Potential_ev	-12.0005
PM7_Electronigativity_ev	12.0005
PM7_Back_Donation_Energy_ev	-0.867375
PM7_Electrophilicity_ev	20.753999171350337
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{R})-8-(carbamoyloxymethyl)-7-hydroxy-5-methyl-10,13-dioxo-2-aza-5-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium
SMILES	C1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)[NH+]4C)[NH3+]
Canonical_SMILES	NC(=O)OC[C@H]1C2=C(N3[C@]1(O)[C@@H]1[C@H](C3)[N@H+]1C)C(=O)C=C(C2=O)[NH3+]
InChI	1/C14H16N4O5/c1-17-7-3-18-10-8(19)2-6(15)11(20)9(10)5(4-23-13(16)21)14(18,22)12(7)17/h2,5,7,12,22H,3-4,15H2,1H3,(H2,16,21)/p+2/fC14H18N4O5/h15,17H,16H2/q+2
InChI_3D	1S/C14H16N4O5/c1-17-7-3-18-10-8(19)2-6(15)11(20)9(10)5(4-23-13(16)21)14(18,22)12(7)17/h2,5,7,12,22H,3-4,15H2,1H3,(H2,16,21)/p+2/t5-,7-,12-,14+,17+/m0/s1
AuxInfo	1/1/N:13,1,8,14,9,4,10,5,2,3,6,11,7,12,17,18,16,15,19,20,21,22,23/F:m/rA:41cCCCCCCCCCCCCCCNN+N+NOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s2s4;;;s2;s8;s10;s9s11;;s9;s3s8s12;s10s11s13;s4;s7;d5;d6;d7;s12;s7s14;s1;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s17;s17;s18;s18;s22;s16;s17;/rC:;1,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5441,-5.7228,0;3.3917,-.6672,0;1.6691,-2.4752,0;4.0608,-1.4103,0;3.5608,-2.2764,0;2.5827,-2.0685,0;6.2053,-1.6778,0;2.5441,-3.9907,0;2.4781,-1.0739,0;4.5608,-2.2764,0;-1.5,-.866,0;3.0441,-6.5888,0;1.5,.866,0;-.5,-2.5981,0;1.5441,-5.7228,0;1.7167,-1.5685,0;3.0441,-4.8568,0;-.25,.433,0;3.1417,-.2342,0;3.7962,-.3733,0;1.2646,-2.7691,0;4.4653,-1.1165,0;3.5086,-2.7736,0;6.3763,-2.1477,0;6.0343,-1.208,0;6.6751,-1.5068,0;2.1111,-4.2407,0;2.9771,-3.7407,0;-1.5,-1.366,0;-1.5,-.366,0;2.7941,-7.0218,0;3.5441,-6.5888,0;1.7167,-1.0685,0;4.6476,-2.7688,0;-2,-.866,0;
Duplicates	CHEMBL103904_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103904_p7.sdf