CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12931_p0_t0 (10697)

Formula C₁₁H₁₁ClN₄O₂

MW 266.69

InChIKey DWPQODZAOSWNHB-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.1269

PSA 73.8

MR 75.2844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.40351

PM7_Total_Energy_ev -3100.98073

PM7_Electronic_Energy_ev -18720.78094

PM7_Dipole_Debye 9.05684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 279.07

PM7_COSMO_Volue_cubic_ang 288.78

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.8809114377609752

OPENEYE_Name 1-(3-chlorophenyl)-3-(3-methyl-5-oxo-4~{H}-imidazol-2-yl)urea

SMILES c1cc(cc(c1)Cl)NC(=O)NC2=NC(=O)CN2C

Canonical_SMILES O=C(NC1=NC(=O)CN1C)Nc1cccc(c1)Cl

InChI 1/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)/f/h13,15H

InChI_3D 1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)

AuxInfo 1/1/N:11,1,3,2,4,10,6,5,7,8,9,18,14,12,15,13,16,17/F:m/rA:29nCCCCCCCCCCCNNNNOOClHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s7d8;s8s10s11;s5s9;s8s9;d7;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s11;s14;s15;/rC:5.2321,-1.4244,0;4.4927,-.751,0;6.189,-1.1164,0;5.6574,.5351,0;4.7005,.2272,0;6.4065,-.1351,0;;1.3131,.9519,0;3.0068,.5895,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.9583,.8973,0;2.2646,1.2597,0;-.5889,-.8082,0;2.7976,-.3883,0;7.3584,.1713,0;5.1261,-1.913,0;4.0168,-.9042,0;6.5586,-1.4531,0;5.7613,1.0242,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;4.0629,1.3862,0;2.3692,1.7486,0;

Duplicates DB12931_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t0.sdf

Formula	C₁₁H₁₁ClN₄O₂
MW	266.69
InChIKey	DWPQODZAOSWNHB-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.1269
PSA	73.8
MR	75.2844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.40351
PM7_Total_Energy_ev	-3100.98073
PM7_Electronic_Energy_ev	-18720.78094
PM7_Dipole_Debye	9.05684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	279.07
PM7_COSMO_Volue_cubic_ang	288.78
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.8809114377609752
OPENEYE_Name	1-(3-chlorophenyl)-3-(3-methyl-5-oxo-4~{H}-imidazol-2-yl)urea
SMILES	c1cc(cc(c1)Cl)NC(=O)NC2=NC(=O)CN2C
Canonical_SMILES	O=C(NC1=NC(=O)CN1C)Nc1cccc(c1)Cl
InChI	1/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)/f/h13,15H
InChI_3D	1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
AuxInfo	1/1/N:11,1,3,2,4,10,6,5,7,8,9,18,14,12,15,13,16,17/F:m/rA:29nCCCCCCCCCCCNNNNOOClHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s7d8;s8s10s11;s5s9;s8s9;d7;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s11;s14;s15;/rC:5.2321,-1.4244,0;4.4927,-.751,0;6.189,-1.1164,0;5.6574,.5351,0;4.7005,.2272,0;6.4065,-.1351,0;;1.3131,.9519,0;3.0068,.5895,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.9583,.8973,0;2.2646,1.2597,0;-.5889,-.8082,0;2.7976,-.3883,0;7.3584,.1713,0;5.1261,-1.913,0;4.0168,-.9042,0;6.5586,-1.4531,0;5.7613,1.0242,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;4.0629,1.3862,0;2.3692,1.7486,0;
Duplicates	DB12931_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t0.sdf