CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111212_s0_t1 (12190)

Formula C₁₄H₁₆N₄O₄

MW 304.3

InChIKey SSCWNOPLRXRDRU-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

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 1.61

logP 2.7115

PSA 107.16

MR 82.3187

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.33053

PM7_Total_Energy_ev -3858.86591

PM7_Electronic_Energy_ev -25705.62538

PM7_Dipole_Debye 5.98653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 323.33

PM7_COSMO_Volue_cubic_ang 347.9

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 3.065788707799767

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

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

Canonical_SMILES CCN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)N=O

InChI 1/C14H16N4O4/c1-3-18(16-22)14(21)15-10-6-4-9(5-7-10)11-8-12(19)17(2)13(11)20/h4-8,19-20H,3H2,1-2H3,(H,15,21)/f/h15H

InChI_3D 1S/C14H16N4O4/c1-3-18(16-22)14(21)15-10-6-4-9(5-7-10)11-8-12(19)17(2)13(11)20/h4-8,19-20H,3H2,1-2H3,(H,15,21)

AuxInfo 1/1/N:12,13,14,1,2,3,4,10,5,6,11,7,8,9,17,15,16,18,19,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;s12;;s7s8s13;s6s9;s9s14s15;s7;s8;d9;d15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s20;/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;4.1206,-5.7798,0;.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;3.6641,-5.5759,0;4.5771,-5.9837,0;3.9167,-6.2364,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;4.985,-5.0707,0;4.0719,-4.6629,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates CHEMBL111212_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t1.sdf

Formula	C₁₄H₁₆N₄O₄
MW	304.3
InChIKey	SSCWNOPLRXRDRU-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
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	1.61
logP	2.7115
PSA	107.16
MR	82.3187
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.33053
PM7_Total_Energy_ev	-3858.86591
PM7_Electronic_Energy_ev	-25705.62538
PM7_Dipole_Debye	5.98653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	323.33
PM7_COSMO_Volue_cubic_ang	347.9
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	3.065788707799767
OPENEYE_Name	3-[4-(2,5-dihydroxy-1-methyl-pyrrol-3-yl)phenyl]-1-ethyl-1-nitroso-urea
SMILES	c1cc(ccc1c2c(n(c(c2)O)C)O)NC(=O)N(CC)N=O
Canonical_SMILES	CCN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)N=O
InChI	1/C14H16N4O4/c1-3-18(16-22)14(21)15-10-6-4-9(5-7-10)11-8-12(19)17(2)13(11)20/h4-8,19-20H,3H2,1-2H3,(H,15,21)/f/h15H
InChI_3D	1S/C14H16N4O4/c1-3-18(16-22)14(21)15-10-6-4-9(5-7-10)11-8-12(19)17(2)13(11)20/h4-8,19-20H,3H2,1-2H3,(H,15,21)
AuxInfo	1/1/N:12,13,14,1,2,3,4,10,5,6,11,7,8,9,17,15,16,18,19,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;s12;;s7s8s13;s6s9;s9s14s15;s7;s8;d9;d15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s17;s19;s20;/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;4.1206,-5.7798,0;.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;3.6641,-5.5759,0;4.5771,-5.9837,0;3.9167,-6.2364,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;4.985,-5.0707,0;4.0719,-4.6629,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	CHEMBL111212_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t1.sdf