CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111645_s0_t1 (12702)

Formula C₁₄H₁₅ClN₄O₄

MW 338.75

InChIKey VHZCYQQMAHLMPK-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 8

Unbranched_Chain 3

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 1.72

logP 2.9304

PSA 107.16

MR 87.1147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.53767

PM7_Total_Energy_ev -4112.23955

PM7_Electronic_Energy_ev -27489.96308

PM7_Dipole_Debye 6.6057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 343.44

PM7_COSMO_Volue_cubic_ang 375.42

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 3.4224551569506727

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

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

Canonical_SMILES ClCCN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)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/h2-5,8,20-21H,6-7H2,1H3,(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/h2-5,8,20-21H,6-7H2,1H3,(H,16,22)

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:38nCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;s13;;s7s8s12;s6s9;s9s13s15;s7;s8;d9;d15;s14;s1;s2;s3;s4;s10;s12;s12;s12;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;.4993,2.5426,0;4.5285,-4.8668,0;4.1206,-5.7798,0;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;3.7128,-6.6929,0;.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;4.985,-5.0707,0;4.0719,-4.6629,0;4.5771,-5.9837,0;3.6641,-5.5759,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates CHEMBL111645_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t1.sdf

Formula	C₁₄H₁₅ClN₄O₄
MW	338.75
InChIKey	VHZCYQQMAHLMPK-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	8
Unbranched_Chain	3
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	1.72
logP	2.9304
PSA	107.16
MR	87.1147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.53767
PM7_Total_Energy_ev	-4112.23955
PM7_Electronic_Energy_ev	-27489.96308
PM7_Dipole_Debye	6.6057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	343.44
PM7_COSMO_Volue_cubic_ang	375.42
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	3.4224551569506727
OPENEYE_Name	1-(2-chloroethyl)-3-[4-(2,5-dihydroxy-1-methyl-pyrrol-3-yl)phenyl]-1-nitroso-urea
SMILES	c1cc(ccc1c2c(n(c(c2)O)C)O)NC(=O)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)Nc1ccc(cc1)c1cc(n(c1O)C)O)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/h2-5,8,20-21H,6-7H2,1H3,(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/h2-5,8,20-21H,6-7H2,1H3,(H,16,22)
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:38nCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d7;s5d8s10;;;s13;;s7s8s12;s6s9;s9s13s15;s7;s8;d9;d15;s14;s1;s2;s3;s4;s10;s12;s12;s12;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;.4993,2.5426,0;4.5285,-4.8668,0;4.1206,-5.7798,0;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;3.7128,-6.6929,0;.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;4.985,-5.0707,0;4.0719,-4.6629,0;4.5771,-5.9837,0;3.6641,-5.5759,0;3.1509,-3.7039,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	CHEMBL111645_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111645_s0_t1.sdf