CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111681_s0_t1 (12751)

Formula C₁₃H₁₄N₄O₄

MW 290.28

InChIKey RGUYDIKTJUXGLT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.3214

PSA 107.16

MR 77.5117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.86644

PM7_Total_Energy_ev -3708.85235

PM7_Electronic_Energy_ev -23806.52184

PM7_Dipole_Debye 4.84512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 306.71

PM7_COSMO_Volue_cubic_ang 327.12

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 6.849

PM7_Global_Hardness_ev 3.4245

PM7_Global_Softness_ev 0.2920134326179004

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -0.856125

PM7_Electrophilicity_ev 3.121149401372463

OPENEYE_Name 3-[4-(2,5-dihydroxy-1-methyl-pyrrol-3-yl)phenyl]-1-methyl-1-nitroso-urea

SMILES c1cc(ccc1c2c(n(c(c2)O)C)O)NC(=O)N(C)N=O

Canonical_SMILES O=NN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)C

InChI 1/C13H14N4O4/c1-16-11(18)7-10(12(16)19)8-3-5-9(6-4-8)14-13(20)17(2)15-21/h3-7,18-19H,1-2H3,(H,14,20)/f/h14H

InChI_3D 1S/C13H14N4O4/c1-16-11(18)7-10(12(16)19)8-3-5-9(6-4-8)14-13(20)17(2)15-21/h3-7,18-19H,1-2H3,(H,14,20)

AuxInfo 1/1/N:12,13,1,2,3,4,10,5,6,11,7,8,9,16,14,15,17,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;;s7s8s12;s6s9;s9s13s14;s7;s8;d9;d14;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s16;s18;s19;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;1.5883,-.8097,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;4.3495,-3.144,0;;1.0015,0,0;.4993,2.5426,0;4.5285,-4.8668,0;5.9309,-3.8504,0;.5008,1.5426,0;3.3548,-3.2473,0;4.9363,-3.9537,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.7573,-2.2309,0;6.5178,-4.6601,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;4.0719,-4.6629,0;4.985,-5.0707,0;4.3245,-5.3233,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates CHEMBL111681_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t1.sdf

Formula	C₁₃H₁₄N₄O₄
MW	290.28
InChIKey	RGUYDIKTJUXGLT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.3214
PSA	107.16
MR	77.5117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.86644
PM7_Total_Energy_ev	-3708.85235
PM7_Electronic_Energy_ev	-23806.52184
PM7_Dipole_Debye	4.84512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	306.71
PM7_COSMO_Volue_cubic_ang	327.12
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	6.849
PM7_Global_Hardness_ev	3.4245
PM7_Global_Softness_ev	0.2920134326179004
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-0.856125
PM7_Electrophilicity_ev	3.121149401372463
OPENEYE_Name	3-[4-(2,5-dihydroxy-1-methyl-pyrrol-3-yl)phenyl]-1-methyl-1-nitroso-urea
SMILES	c1cc(ccc1c2c(n(c(c2)O)C)O)NC(=O)N(C)N=O
Canonical_SMILES	O=NN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)C
InChI	1/C13H14N4O4/c1-16-11(18)7-10(12(16)19)8-3-5-9(6-4-8)14-13(20)17(2)15-21/h3-7,18-19H,1-2H3,(H,14,20)/f/h14H
InChI_3D	1S/C13H14N4O4/c1-16-11(18)7-10(12(16)19)8-3-5-9(6-4-8)14-13(20)17(2)15-21/h3-7,18-19H,1-2H3,(H,14,20)
AuxInfo	1/1/N:12,13,1,2,3,4,10,5,6,11,7,8,9,16,14,15,17,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;;s7s8s12;s6s9;s9s13s14;s7;s8;d9;d14;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s16;s18;s19;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;1.5883,-.8097,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;4.3495,-3.144,0;;1.0015,0,0;.4993,2.5426,0;4.5285,-4.8668,0;5.9309,-3.8504,0;.5008,1.5426,0;3.3548,-3.2473,0;4.9363,-3.9537,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.7573,-2.2309,0;6.5178,-4.6601,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;4.0719,-4.6629,0;4.985,-5.0707,0;4.3245,-5.3233,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	CHEMBL111681_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t1.sdf