CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111212_s0_t0 (12189)

Formula C₁₄H₁₆N₄O₄

MW 304.3

InChIKey JJXWSLWHJYRYLD-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.705

PSA 99.15

MR 82.8757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.17956

PM7_Total_Energy_ev -3860.32805

PM7_Electronic_Energy_ev -26008.99856

PM7_Dipole_Debye 2.27206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 322

PM7_COSMO_Volue_cubic_ang 350.46

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -5.284

PM7_Electronigativity_ev 5.284

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.5998782877772046

OPENEYE_Name 1-ethyl-3-[4-[(3~{R})-1-methyl-2,5-dioxo-pyrrolidin-3-yl]phenyl]-1-nitroso-urea

SMILES c1cc(ccc1C2C(=O)N(C(=O)C2)C)NC(=O)N(CC)N=O

Canonical_SMILES CCN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)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/h4-7,11H,3,8H2,1-2H3,(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/h4-7,11H,3,8H2,1-2H3,(H,15,21)/t11-/m1/s1

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:38cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;s12;;s7s8s13;s6s9;s9s14s15;d7;d8;d9;d15;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:1.6274,-2.3264,0;-.0979,-2.1436,0;1.5216,-3.326,0;-.2038,-3.1432,0;.8172,-1.7403,0;.6054,-3.7395,0;-.3065,.9518,0;1.3133,.9518,0;-.4138,-5.1399,0;;1.0015,0,0;1.098,-7.3112,0;.4993,2.5426,0;.2894,-6.7228,0;-1.433,-6.5404,0;.5008,1.5426,0;.5001,-4.7339,0;-.5191,-6.1344,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2223,-4.5515,0;-1.5383,-7.5348,0;2.0841,-2.1227,0;-.5017,-1.8488,0;1.9267,-3.619,0;-.6613,-3.3449,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.3922,-6.907,0;.8038,-7.7155,0;1.5023,-7.6055,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.0048,-7.1271,0;.5837,-6.3185,0;.9044,-5.0281,0;

Duplicates CHEMBL111212_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t0.sdf

Formula	C₁₄H₁₆N₄O₄
MW	304.3
InChIKey	JJXWSLWHJYRYLD-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.705
PSA	99.15
MR	82.8757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.17956
PM7_Total_Energy_ev	-3860.32805
PM7_Electronic_Energy_ev	-26008.99856
PM7_Dipole_Debye	2.27206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	322
PM7_COSMO_Volue_cubic_ang	350.46
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-5.284
PM7_Electronigativity_ev	5.284
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.5998782877772046
OPENEYE_Name	1-ethyl-3-[4-[(3~{R})-1-methyl-2,5-dioxo-pyrrolidin-3-yl]phenyl]-1-nitroso-urea
SMILES	c1cc(ccc1C2C(=O)N(C(=O)C2)C)NC(=O)N(CC)N=O
Canonical_SMILES	CCN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)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/h4-7,11H,3,8H2,1-2H3,(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/h4-7,11H,3,8H2,1-2H3,(H,15,21)/t11-/m1/s1
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:38cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;s12;;s7s8s13;s6s9;s9s14s15;d7;d8;d9;d15;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:1.6274,-2.3264,0;-.0979,-2.1436,0;1.5216,-3.326,0;-.2038,-3.1432,0;.8172,-1.7403,0;.6054,-3.7395,0;-.3065,.9518,0;1.3133,.9518,0;-.4138,-5.1399,0;;1.0015,0,0;1.098,-7.3112,0;.4993,2.5426,0;.2894,-6.7228,0;-1.433,-6.5404,0;.5008,1.5426,0;.5001,-4.7339,0;-.5191,-6.1344,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2223,-4.5515,0;-1.5383,-7.5348,0;2.0841,-2.1227,0;-.5017,-1.8488,0;1.9267,-3.619,0;-.6613,-3.3449,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.3922,-6.907,0;.8038,-7.7155,0;1.5023,-7.6055,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.0048,-7.1271,0;.5837,-6.3185,0;.9044,-5.0281,0;
Duplicates	CHEMBL111212_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111212_s0_t0.sdf