CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111681_s0_t0 (12750)

Formula C₁₃H₁₄N₄O₄

MW 290.28

InChIKey RBFFGGYOUPSCFK-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 4

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 0.4

logP 1.3149

PSA 99.15

MR 78.0687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.74784

PM7_Total_Energy_ev -3710.31673

PM7_Electronic_Energy_ev -24086.63684

PM7_Dipole_Debye 2.11334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 305.37

PM7_COSMO_Volue_cubic_ang 329.63

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.6588335596947354

OPENEYE_Name 1-methyl-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(C)N=O

Canonical_SMILES O=NN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)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/h3-6,10H,7H2,1-2H3,(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/h3-6,10H,7H2,1-2H3,(H,14,20)/t10-/m1/s1

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:35cCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;;s7s8s12;s6s9;s9s13s14;d7;d8;d9;d14;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:-.0979,-2.1436,0;1.6274,-2.3264,0;-.2038,-3.1432,0;1.5216,-3.326,0;.8172,-1.7403,0;.6054,-3.7395,0;-.3065,.9518,0;1.3133,.9518,0;1.3086,-5.3224,0;;1.0015,0,0;.4993,2.5426,0;.2894,-6.7228,0;2.0119,-6.9052,0;.5008,1.5426,0;.5001,-4.7339,0;1.2033,-6.3168,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2225,-4.9164,0;1.9065,-7.8997,0;-.5017,-1.8488,0;2.0841,-2.1227,0;-.6613,-3.3449,0;1.9267,-3.619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.0864,-6.2659,0;.4924,-7.1797,0;-.1675,-6.9258,0;.0432,-4.9369,0;

Duplicates CHEMBL111681_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t0.sdf

Formula	C₁₃H₁₄N₄O₄
MW	290.28
InChIKey	RBFFGGYOUPSCFK-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	4
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	0.4
logP	1.3149
PSA	99.15
MR	78.0687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.74784
PM7_Total_Energy_ev	-3710.31673
PM7_Electronic_Energy_ev	-24086.63684
PM7_Dipole_Debye	2.11334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	305.37
PM7_COSMO_Volue_cubic_ang	329.63
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.6588335596947354
OPENEYE_Name	1-methyl-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(C)N=O
Canonical_SMILES	O=NN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)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/h3-6,10H,7H2,1-2H3,(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/h3-6,10H,7H2,1-2H3,(H,14,20)/t10-/m1/s1
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:35cCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;;s7s8s12;s6s9;s9s13s14;d7;d8;d9;d14;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:-.0979,-2.1436,0;1.6274,-2.3264,0;-.2038,-3.1432,0;1.5216,-3.326,0;.8172,-1.7403,0;.6054,-3.7395,0;-.3065,.9518,0;1.3133,.9518,0;1.3086,-5.3224,0;;1.0015,0,0;.4993,2.5426,0;.2894,-6.7228,0;2.0119,-6.9052,0;.5008,1.5426,0;.5001,-4.7339,0;1.2033,-6.3168,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2225,-4.9164,0;1.9065,-7.8997,0;-.5017,-1.8488,0;2.0841,-2.1227,0;-.6613,-3.3449,0;1.9267,-3.619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.0864,-6.2659,0;.4924,-7.1797,0;-.1675,-6.9258,0;.0432,-4.9369,0;
Duplicates	CHEMBL111681_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111681_s0_t0.sdf