CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111645_s0_t0 (12701)

Formula C₁₄H₁₅ClN₄O₄

MW 338.75

InChIKey DFTHABQFPUAXOF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

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 0.9

logP 1.9239

PSA 99.15

MR 87.6717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.17834

PM7_Total_Energy_ev -4113.69403

PM7_Electronic_Energy_ev -27776.116

PM7_Dipole_Debye 2.00765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -1.68

PM7_COSMO_Area_square_ang 342.64

PM7_COSMO_Volue_cubic_ang 378.77

PM7_Electron_Affinity_ev 1.68

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 3.9580128717411243

OPENEYE_Name 1-(2-chloroethyl)-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(CCCl)N=O

Canonical_SMILES ClCCN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)N=O

InChI 1/C14H15ClN4O4/c1-18-12(20)8-11(13(18)21)9-2-4-10(5-3-9)16-14(22)19(17-23)7-6-15/h2-5,11H,6-8H2,1H3,(H,16,22)/f/h16H

InChI_3D 1S/C14H15ClN4O4/c1-18-12(20)8-11(13(18)21)9-2-4-10(5-3-9)16-14(22)19(17-23)7-6-15/h2-5,11H,6-8H2,1H3,(H,16,22)/t11-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,14,13,10,5,6,11,7,8,9,23,17,15,16,18,19,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;s13;;s7s8s12;s6s9;s9s13s15;d7;d8;d9;d15;s14;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;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;.4993,2.5426,0;.2894,-6.7228,0;1.098,-7.3112,0;-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;1.9065,-7.8997,0;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;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.0048,-7.1271,0;.5837,-6.3185,0;.8038,-7.7155,0;1.3922,-6.907,0;.9044,-5.0281,0;

Duplicates CHEMBL111645_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t0.sdf

Formula	C₁₄H₁₅ClN₄O₄
MW	338.75
InChIKey	DFTHABQFPUAXOF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
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	0.9
logP	1.9239
PSA	99.15
MR	87.6717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.17834
PM7_Total_Energy_ev	-4113.69403
PM7_Electronic_Energy_ev	-27776.116
PM7_Dipole_Debye	2.00765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-1.68
PM7_COSMO_Area_square_ang	342.64
PM7_COSMO_Volue_cubic_ang	378.77
PM7_Electron_Affinity_ev	1.68
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	3.9580128717411243
OPENEYE_Name	1-(2-chloroethyl)-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(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)Nc1ccc(cc1)[C@H]1CC(=O)N(C1=O)C)N=O
InChI	1/C14H15ClN4O4/c1-18-12(20)8-11(13(18)21)9-2-4-10(5-3-9)16-14(22)19(17-23)7-6-15/h2-5,11H,6-8H2,1H3,(H,16,22)/f/h16H
InChI_3D	1S/C14H15ClN4O4/c1-18-12(20)8-11(13(18)21)9-2-4-10(5-3-9)16-14(22)19(17-23)7-6-15/h2-5,11H,6-8H2,1H3,(H,16,22)/t11-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,14,13,10,5,6,11,7,8,9,23,17,15,16,18,19,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s5s8s10;;;s13;;s7s8s12;s6s9;s9s13s15;d7;d8;d9;d15;s14;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;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;.4993,2.5426,0;.2894,-6.7228,0;1.098,-7.3112,0;-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;1.9065,-7.8997,0;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;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-.0048,-7.1271,0;.5837,-6.3185,0;.8038,-7.7155,0;1.3922,-6.907,0;.9044,-5.0281,0;
Duplicates	CHEMBL111645_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t0.sdf