CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02277 (2541)

Formula C₁₅H₁₉ClN₄O

MW 306.79

InChIKey FWIJKWMXNHRSRO-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.161

PSA 58.95

MR 86.4904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.86602

PM7_Total_Energy_ev -3405.42809

PM7_Electronic_Energy_ev -24018.6139

PM7_Dipole_Debye 5.32963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 337.99

PM7_COSMO_Volue_cubic_ang 367.6

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.607531889112188

OPENEYE_Name 1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea

SMILES c1cc(ccc1NC(=O)Nc2cc(nn2C)C(C)(C)C)Cl

Canonical_SMILES O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Cl

InChI 1/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)/f/h17-18H

InChI_3D 1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

AuxInfo 1/1/N:11,12,13,14,3,4,1,2,5,7,6,8,9,10,15,21,18,19,16,17,20/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;;;;;s8s11s12s13;d8;s9s14s16;s6s10;s9s10;d10;s7;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;/rC:.3645,-3.546,0;1.9486,-4.2536,0;-.0455,-4.4638,0;1.5387,-5.1714,0;;1.3594,-3.4456,0;.5395,-5.2812,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;2.2648,1.2595,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;.1317,-6.1942,0;.0716,-3.1407,0;2.4459,-4.2012,0;-.543,-4.514,0;1.8333,-5.5754,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.2646,-2.4808,0;2.0856,-.7581,0;

Duplicates DB02277

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02277.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02277.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02277.sdf

Formula	C₁₅H₁₉ClN₄O
MW	306.79
InChIKey	FWIJKWMXNHRSRO-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.161
PSA	58.95
MR	86.4904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.86602
PM7_Total_Energy_ev	-3405.42809
PM7_Electronic_Energy_ev	-24018.6139
PM7_Dipole_Debye	5.32963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	337.99
PM7_COSMO_Volue_cubic_ang	367.6
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.607531889112188
OPENEYE_Name	1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea
SMILES	c1cc(ccc1NC(=O)Nc2cc(nn2C)C(C)(C)C)Cl
Canonical_SMILES	O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Cl
InChI	1/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)/f/h17-18H
InChI_3D	1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
AuxInfo	1/1/N:11,12,13,14,3,4,1,2,5,7,6,8,9,10,15,21,18,19,16,17,20/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;;;;;s8s11s12s13;d8;s9s14s16;s6s10;s9s10;d10;s7;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;/rC:.3645,-3.546,0;1.9486,-4.2536,0;-.0455,-4.4638,0;1.5387,-5.1714,0;;1.3594,-3.4456,0;.5395,-5.2812,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;2.2648,1.2595,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;.1317,-6.1942,0;.0716,-3.1407,0;2.4459,-4.2012,0;-.543,-4.514,0;1.8333,-5.5754,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.2646,-2.4808,0;2.0856,-.7581,0;
Duplicates	DB02277
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02277.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02277.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02277.sdf