CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04336_s0_p0 (4650)

Formula C₁₄H₁₃ClN₄O

MW 288.74

InChIKey HQWKMDKTTCPCMQ-RSHRREJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.2141

PSA 91

MR 81.4375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.14153

PM7_Total_Energy_ev -3201.66685

PM7_Electronic_Energy_ev -20306.82311

PM7_Dipole_Debye 7.78312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 308.7

PM7_COSMO_Volue_cubic_ang 325.78

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.7617990521327016

OPENEYE_Name 1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea

SMILES c1cc(ccc1C(=N)N)NC(=O)Nc2ccc(cc2)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)C(=N)N

InChI 1/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)/f/h16,18-19H,17H2

InChI_3D 1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14,20,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(16,17)/F:m/E:(1,2)(3,4)(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;w13;s13;s10s14;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0104,0;2.5966,4.5079,0;2.5997,6.513,0;3.4672,5.0105,0;;0,2.0104,0;1.7321,5.0104,0;3.4731,6.0156,0;0,-1,0;.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;4.3391,6.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,6.2598,0;2.5959,4.0079,0;2.5982,7.013,0;3.8995,4.7592,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates DB04336_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04336_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04336_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04336_s0_p0.sdf

Formula	C₁₄H₁₃ClN₄O
MW	288.74
InChIKey	HQWKMDKTTCPCMQ-RSHRREJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.2141
PSA	91
MR	81.4375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.14153
PM7_Total_Energy_ev	-3201.66685
PM7_Electronic_Energy_ev	-20306.82311
PM7_Dipole_Debye	7.78312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	308.7
PM7_COSMO_Volue_cubic_ang	325.78
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.7617990521327016
OPENEYE_Name	1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
SMILES	c1cc(ccc1C(=N)N)NC(=O)Nc2ccc(cc2)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)C(=N)N
InChI	1/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)/f/h16,18-19H,17H2
InChI_3D	1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14,20,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(16,17)/F:m/E:(1,2)(3,4)(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;w13;s13;s10s14;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0104,0;2.5966,4.5079,0;2.5997,6.513,0;3.4672,5.0105,0;;0,2.0104,0;1.7321,5.0104,0;3.4731,6.0156,0;0,-1,0;.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;4.3391,6.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,6.2598,0;2.5959,4.0079,0;2.5982,7.013,0;3.8995,4.7592,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	DB04336_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04336_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04336_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04336_s0_p0.sdf