CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187142 (2529037)

Formula C₂₁H₂₂N₄O₂

MW 362.43

InChIKey IDZYTBPRGRHPJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.9259

PSA 71.25

MR 105.918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.80593

PM7_Total_Energy_ev -4210.0726

PM7_Electronic_Energy_ev -35935.42971

PM7_Dipole_Debye 3.16913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 369.4

PM7_COSMO_Volue_cubic_ang 451.84

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.4865362626497616

OPENEYE_Name (3~{R})-1-[(1-butyltriazol-4-yl)methyl]-3-hydroxy-3-phenyl-indolin-2-one

SMILES c1ccc(cc1)C2(c3ccccc3N(C2=O)Cc4cn(nn4)CCCC)O

Canonical_SMILES CCCCn1nnc(c1)CN1c2ccccc2[C@](C1=O)(O)c1ccccc1

InChI 1/C21H22N4O2/c1-2-3-13-24-14-17(22-23-24)15-25-19-12-8-7-11-18(19)21(27,20(25)26)16-9-5-4-6-10-16/h4-12,14,27H,2-3,13,15H2,1H3

InChI_3D 1S/C21H22N4O2/c1-2-3-13-24-14-17(22-23-24)15-25-19-12-8-7-11-18(19)21(27,20(25)26)16-9-5-4-6-10-16/h4-12,14,27H,2-3,13,15H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:17,19,20,1,2,3,4,5,6,7,8,9,21,10,18,11,14,12,13,15,16,22,23,24,25,26,27/E:(5,6)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;;s11s12s15;;s14;s17;s19;s20;s14;d22;s10s21s23;s13s15s18;d15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:5.9503,-2.1928,0;5.0857,-2.6953,0;5.9533,-1.1928,0;;0,1.0058,0;4.2152,-2.1927,0;5.0828,-.6902,0;.868,-.4978,0;.868,1.5138,0;4.2624,3.5293,0;4.2093,-1.1876,0;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;7.5098,6.8716,0;3.0028,2.268,0;6.6992,6.2861,0;5.8885,5.7006,0;5.0778,5.1151,0;2.7242,4.03,0;3.312,4.841,0;4.2671,4.5297,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;6.3833,-2.4428,0;5.0864,-3.1953,0;6.3867,-.9434,0;-.4327,-.2506,0;-.4337,1.2545,0;3.7829,-2.4439,0;5.0843,-.1902,0;.8677,-.9978,0;.868,2.0138,0;4.6664,3.2347,0;7.8026,6.4663,0;7.2171,7.277,0;7.9152,7.1644,0;3.4783,2.1135,0;2.5273,2.4225,0;6.4064,6.6915,0;6.9919,5.8808,0;5.5957,6.106,0;6.1812,5.2953,0;5.3706,4.7098,0;4.7851,5.5205,0;1.4846,-1.9634,0;

Duplicates CHEMBL5187142;CHEMBL5187522

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187142.sdf

Formula	C₂₁H₂₂N₄O₂
MW	362.43
InChIKey	IDZYTBPRGRHPJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.9259
PSA	71.25
MR	105.918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.80593
PM7_Total_Energy_ev	-4210.0726
PM7_Electronic_Energy_ev	-35935.42971
PM7_Dipole_Debye	3.16913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	369.4
PM7_COSMO_Volue_cubic_ang	451.84
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.4865362626497616
OPENEYE_Name	(3~{R})-1-[(1-butyltriazol-4-yl)methyl]-3-hydroxy-3-phenyl-indolin-2-one
SMILES	c1ccc(cc1)C2(c3ccccc3N(C2=O)Cc4cn(nn4)CCCC)O
Canonical_SMILES	CCCCn1nnc(c1)CN1c2ccccc2[C@](C1=O)(O)c1ccccc1
InChI	1/C21H22N4O2/c1-2-3-13-24-14-17(22-23-24)15-25-19-12-8-7-11-18(19)21(27,20(25)26)16-9-5-4-6-10-16/h4-12,14,27H,2-3,13,15H2,1H3
InChI_3D	1S/C21H22N4O2/c1-2-3-13-24-14-17(22-23-24)15-25-19-12-8-7-11-18(19)21(27,20(25)26)16-9-5-4-6-10-16/h4-12,14,27H,2-3,13,15H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:17,19,20,1,2,3,4,5,6,7,8,9,21,10,18,11,14,12,13,15,16,22,23,24,25,26,27/E:(5,6)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;;s11s12s15;;s14;s17;s19;s20;s14;d22;s10s21s23;s13s15s18;d15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:5.9503,-2.1928,0;5.0857,-2.6953,0;5.9533,-1.1928,0;;0,1.0058,0;4.2152,-2.1927,0;5.0828,-.6902,0;.868,-.4978,0;.868,1.5138,0;4.2624,3.5293,0;4.2093,-1.1876,0;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;7.5098,6.8716,0;3.0028,2.268,0;6.6992,6.2861,0;5.8885,5.7006,0;5.0778,5.1151,0;2.7242,4.03,0;3.312,4.841,0;4.2671,4.5297,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;6.3833,-2.4428,0;5.0864,-3.1953,0;6.3867,-.9434,0;-.4327,-.2506,0;-.4337,1.2545,0;3.7829,-2.4439,0;5.0843,-.1902,0;.8677,-.9978,0;.868,2.0138,0;4.6664,3.2347,0;7.8026,6.4663,0;7.2171,7.277,0;7.9152,7.1644,0;3.4783,2.1135,0;2.5273,2.4225,0;6.4064,6.6915,0;6.9919,5.8808,0;5.5957,6.106,0;6.1812,5.2953,0;5.3706,4.7098,0;4.7851,5.5205,0;1.4846,-1.9634,0;
Duplicates	CHEMBL5187142;CHEMBL5187522
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187142.sdf