CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194268_s0 (2536870)

Formula C₂₂H₂₁ClN₂O₃

MW 396.87

InChIKey NBJFBUDOMAWYHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 4.3009

PSA 62.13

MR 118.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.90621

PM7_Total_Energy_ev -4509.93505

PM7_Electronic_Energy_ev -38630.43307

PM7_Dipole_Debye 6.96126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 381.97

PM7_COSMO_Volue_cubic_ang 469.28

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.732209745503487

OPENEYE_Name 1-[(3~{S})-3-(4-chlorophenyl)-5-(7-hydroxy-2,2-dimethyl-chromen-8-yl)-3,4-dihydropyrazol-2-yl]ethanone

SMILES c1cc(c(c2c1C=CC(O2)(C)C)C3=NN(C(C3)c4ccc(cc4)Cl)C(=O)C)O

Canonical_SMILES Clc1ccc(cc1)[C@@H]1CC(=NN1C(=O)C)c1c(O)ccc2c1OC(C)(C)C=C2

InChI 1/C22H21ClN2O3/c1-13(26)25-18(14-4-7-16(23)8-5-14)12-17(24-25)20-19(27)9-6-15-10-11-22(2,3)28-21(15)20/h4-11,18,27H,12H2,1-3H3

InChI_3D 1S/C22H21ClN2O3/c1-13(26)25-18(14-4-7-16(23)8-5-14)12-17(24-25)20-19(27)9-6-15-10-11-22(2,3)28-21(15)20/h4-11,18,27H,12H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:20,21,22,2,3,1,5,6,4,13,14,17,16,9,7,12,15,18,11,8,10,19,28,23,24,25,27,26/E:(2,3)(4,5)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;d7s8;s4d8;s5d6;s7;d13;s8;;s15;s9s17;s14;s16;s19;s19;d15;s16s18s23;d16;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:2.7693,-2.4382,0;-2.0079,-.7538,0;-2.7126,.8316,0;3.1797,-1.5256,0;-2.9264,-1.1621,0;-3.6312,.4233,0;1.7751,-2.5457,0;1.5883,-.8097,0;-1.9056,.241,0;1.1828,-1.7315,0;2.5893,-.7114,0;-3.7427,-.5756,0;1.3683,-3.4609,0;.3679,-3.5693,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;-.2244,-2.7549,0;1.3645,3.0439,0;-1.0545,-2.1972,0;-1.4386,-4.0151,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;.1837,-1.832,0;2.9995,.2005,0;-4.6565,-.9818,0;3.0631,-2.8428,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;3.6771,-1.4745,0;-2.9775,-1.6595,0;-4.0346,.7186,0;1.6629,-3.8648,0;.1653,-4.0264,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;-.7756,-1.7822,0;-1.3333,-2.6122,0;-1.4695,-1.9183,0;-1.7987,-3.6682,0;-1.0786,-4.362,0;-1.7855,-4.3751,0;3.497,.2509,0;

Duplicates CHEMBL5194268_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194268_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194268_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194268_s0.sdf

Formula	C₂₂H₂₁ClN₂O₃
MW	396.87
InChIKey	NBJFBUDOMAWYHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	4.3009
PSA	62.13
MR	118.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.90621
PM7_Total_Energy_ev	-4509.93505
PM7_Electronic_Energy_ev	-38630.43307
PM7_Dipole_Debye	6.96126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	381.97
PM7_COSMO_Volue_cubic_ang	469.28
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.732209745503487
OPENEYE_Name	1-[(3~{S})-3-(4-chlorophenyl)-5-(7-hydroxy-2,2-dimethyl-chromen-8-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILES	c1cc(c(c2c1C=CC(O2)(C)C)C3=NN(C(C3)c4ccc(cc4)Cl)C(=O)C)O
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1CC(=NN1C(=O)C)c1c(O)ccc2c1OC(C)(C)C=C2
InChI	1/C22H21ClN2O3/c1-13(26)25-18(14-4-7-16(23)8-5-14)12-17(24-25)20-19(27)9-6-15-10-11-22(2,3)28-21(15)20/h4-11,18,27H,12H2,1-3H3
InChI_3D	1S/C22H21ClN2O3/c1-13(26)25-18(14-4-7-16(23)8-5-14)12-17(24-25)20-19(27)9-6-15-10-11-22(2,3)28-21(15)20/h4-11,18,27H,12H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:20,21,22,2,3,1,5,6,4,13,14,17,16,9,7,12,15,18,11,8,10,19,28,23,24,25,27,26/E:(2,3)(4,5)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;d7s8;s4d8;s5d6;s7;d13;s8;;s15;s9s17;s14;s16;s19;s19;d15;s16s18s23;d16;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:2.7693,-2.4382,0;-2.0079,-.7538,0;-2.7126,.8316,0;3.1797,-1.5256,0;-2.9264,-1.1621,0;-3.6312,.4233,0;1.7751,-2.5457,0;1.5883,-.8097,0;-1.9056,.241,0;1.1828,-1.7315,0;2.5893,-.7114,0;-3.7427,-.5756,0;1.3683,-3.4609,0;.3679,-3.5693,0;1.0015,0,0;.4993,2.5426,0;;-.3065,.9518,0;-.2244,-2.7549,0;1.3645,3.0439,0;-1.0545,-2.1972,0;-1.4386,-4.0151,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;.1837,-1.832,0;2.9995,.2005,0;-4.6565,-.9818,0;3.0631,-2.8428,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;3.6771,-1.4745,0;-2.9775,-1.6595,0;-4.0346,.7186,0;1.6629,-3.8648,0;.1653,-4.0264,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;-.7756,-1.7822,0;-1.3333,-2.6122,0;-1.4695,-1.9183,0;-1.7987,-3.6682,0;-1.0786,-4.362,0;-1.7855,-4.3751,0;3.497,.2509,0;
Duplicates	CHEMBL5194268_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194268_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194268_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194268_s0.sdf