CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195632 (2538367)

Formula C₂₃H₂₀N₄O₂S

MW 416.5

InChIKey IZHPZALXILXALJ-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.7368

PSA 104.34

MR 121.34

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.14214

PM7_Total_Energy_ev -4605.32159

PM7_Electronic_Energy_ev -37502.28

PM7_Dipole_Debye 3.26147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 433.96

PM7_COSMO_Volue_cubic_ang 486.44

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 2.5032545713528553

OPENEYE_Name ~{N}-[2-[[3-(3-methoxyphenyl)sulfanyl-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide

SMILES c1ccc(c(c1)Nc2ccc3c(c[nH]c3n2)Sc4cccc(c4)OC)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccccc1Nc1ccc2c(n1)[nH]cc2Sc1cccc(c1)OC

InChI 1/C23H20N4O2S/c1-3-22(28)26-19-10-5-4-9-18(19)25-21-12-11-17-20(14-24-23(17)27-21)30-16-8-6-7-15(13-16)29-2/h3-14H,1H2,2H3,(H,26,28)(H2,24,25,27)/f/h24-26H

InChI_3D 1S/C23H20N4O2S/c1-3-22(28)26-19-10-5-4-9-18(19)25-21-12-11-17-20(14-24-23(17)27-21)30-16-8-6-7-15(13-16)29-2/h3-14H,1H2,2H3,(H,26,28)(H2,24,25,27)

AuxInfo 1/1/N:20,23,21,1,2,3,7,8,5,6,4,9,10,11,15,16,12,13,14,17,19,22,18,25,26,27,24,28,29,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;;;s4;d5;d6s13;s7d10;d8s10;d11s12;d12;s9;;d20;s21;;s18d19;s11s18;s13s19;s14s22;d22;s15s23;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s23;s23;s23;s25;s26;s27;/rC:.0102,-4.0058,0;-.8522,-4.5121,0;5.6412,.9359,0;.868,.5079,0;.0088,-3.0058,0;-1.7249,-4.0133,0;5.9475,1.8878,0;4.6579,.7269,0;;4.2973,2.424,0;3.2858,-.5036,0;1.736,0,0;-.8639,-2.507,0;-1.7352,-3.0082,0;5.2805,2.633,0;3.981,1.4699,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1992,-3.0233,0;-4.3354,-2.5196,0;-3.4672,-3.0158,0;6.8022,4.503,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.6034,-2.512,0;-3.4629,-4.0158,0;5.8238,4.2965,0;3.0028,1.262,0;.4443,-4.254,0;-.8493,-5.0121,0;5.9763,.5648,0;.868,1.0079,0;.4411,-2.7546,0;-2.156,-4.2665,0;6.4366,1.9918,0;4.5048,.2509,0;-.4337,.2487,0;3.9638,2.7966,0;3.7858,-.5036,0;-5.6333,-2.7752,0;-5.1971,-3.5233,0;-4.3376,-2.0196,0;6.9055,4.0137,0;6.699,4.9922,0;7.2915,4.6062,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;

Duplicates CHEMBL5195632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195632.sdf

Formula	C₂₃H₂₀N₄O₂S
MW	416.5
InChIKey	IZHPZALXILXALJ-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.7368
PSA	104.34
MR	121.34
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.14214
PM7_Total_Energy_ev	-4605.32159
PM7_Electronic_Energy_ev	-37502.28
PM7_Dipole_Debye	3.26147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	433.96
PM7_COSMO_Volue_cubic_ang	486.44
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	2.5032545713528553
OPENEYE_Name	~{N}-[2-[[3-(3-methoxyphenyl)sulfanyl-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Nc2ccc3c(c[nH]c3n2)Sc4cccc(c4)OC)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccccc1Nc1ccc2c(n1)[nH]cc2Sc1cccc(c1)OC
InChI	1/C23H20N4O2S/c1-3-22(28)26-19-10-5-4-9-18(19)25-21-12-11-17-20(14-24-23(17)27-21)30-16-8-6-7-15(13-16)29-2/h3-14H,1H2,2H3,(H,26,28)(H2,24,25,27)/f/h24-26H
InChI_3D	1S/C23H20N4O2S/c1-3-22(28)26-19-10-5-4-9-18(19)25-21-12-11-17-20(14-24-23(17)27-21)30-16-8-6-7-15(13-16)29-2/h3-14H,1H2,2H3,(H,26,28)(H2,24,25,27)
AuxInfo	1/1/N:20,23,21,1,2,3,7,8,5,6,4,9,10,11,15,16,12,13,14,17,19,22,18,25,26,27,24,28,29,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;;;s4;d5;d6s13;s7d10;d8s10;d11s12;d12;s9;;d20;s21;;s18d19;s11s18;s13s19;s14s22;d22;s15s23;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s23;s23;s23;s25;s26;s27;/rC:.0102,-4.0058,0;-.8522,-4.5121,0;5.6412,.9359,0;.868,.5079,0;.0088,-3.0058,0;-1.7249,-4.0133,0;5.9475,1.8878,0;4.6579,.7269,0;;4.2973,2.424,0;3.2858,-.5036,0;1.736,0,0;-.8639,-2.507,0;-1.7352,-3.0082,0;5.2805,2.633,0;3.981,1.4699,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1992,-3.0233,0;-4.3354,-2.5196,0;-3.4672,-3.0158,0;6.8022,4.503,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.6034,-2.512,0;-3.4629,-4.0158,0;5.8238,4.2965,0;3.0028,1.262,0;.4443,-4.254,0;-.8493,-5.0121,0;5.9763,.5648,0;.868,1.0079,0;.4411,-2.7546,0;-2.156,-4.2665,0;6.4366,1.9918,0;4.5048,.2509,0;-.4337,.2487,0;3.9638,2.7966,0;3.7858,-.5036,0;-5.6333,-2.7752,0;-5.1971,-3.5233,0;-4.3376,-2.0196,0;6.9055,4.0137,0;6.699,4.9922,0;7.2915,4.6062,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;
Duplicates	CHEMBL5195632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195632.sdf