CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01807 (2034)

Formula C₂₀H₂₁ClN₄O

MW 368.87

InChIKey XIWRCSVXKPGGAJ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.17

logP 5.6132

PSA 58.95

MR 106.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.66203

PM7_Total_Energy_ev -4046.07911

PM7_Electronic_Energy_ev -31851.58012

PM7_Dipole_Debye 4.7378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 393.65

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.7441313947876447

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

SMILES c1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)Nc1ccc(cc1)Cl

InChI 1/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)/f/h22-23H

InChI_3D 1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,8,9,6,7,10,13,12,11,14,15,16,20,26,23,24,21,22,25/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;s10;d10;;;;;s14s17s18s19;d14;s11s15s21;s12s16;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.3645,-3.546,0;1.9486,-4.2536,0;-.0455,-4.4638,0;1.5387,-5.1714,0;;2.2648,1.2595,0;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;-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;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.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;2.2646,-2.4808,0;2.0856,-.7581,0;

Duplicates DB01807

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01807.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01807.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01807.sdf

Formula	C₂₀H₂₁ClN₄O
MW	368.87
InChIKey	XIWRCSVXKPGGAJ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.17
logP	5.6132
PSA	58.95
MR	106.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.66203
PM7_Total_Energy_ev	-4046.07911
PM7_Electronic_Energy_ev	-31851.58012
PM7_Dipole_Debye	4.7378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	393.65
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.7441313947876447
OPENEYE_Name	1-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-3-(4-chlorophenyl)urea
SMILES	c1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)Nc1ccc(cc1)Cl
InChI	1/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)/f/h22-23H
InChI_3D	1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,8,9,6,7,10,13,12,11,14,15,16,20,26,23,24,21,22,25/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;s10;d10;;;;;s14s17s18s19;d14;s11s15s21;s12s16;s15s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.3645,-3.546,0;1.9486,-4.2536,0;-.0455,-4.4638,0;1.5387,-5.1714,0;;2.2648,1.2595,0;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;-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;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.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;2.2646,-2.4808,0;2.0856,-.7581,0;
Duplicates	DB01807
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01807.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01807.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01807.sdf