CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186333 (2528179)

Formula C₂₉H₂₆N₆O₄

MW 522.56

InChIKey FKFWVUXFUKUSBI-BQHFDJSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.98

logP 5.2257

PSA 123.16

MR 149.625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.53045

PM7_Total_Energy_ev -6208.00488

PM7_Electronic_Energy_ev -55026.63739

PM7_Dipole_Debye 0.87886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 543.71

PM7_COSMO_Volue_cubic_ang 604.19

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 2.7087221576139004

OPENEYE_Name ~{N}-[2-[[3-(3,5-dimethoxybenzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

SMILES c1cc(nc2c1c(c[nH]2)C(=O)c3cc(cc(c3)OC)OC)Nc4ccc(cc4NC(=O)C=C)c5cnn(c5)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1cc(OC)cc(c1)OC)c1cnn(c1)C

InChI 1/C29H26N6O4/c1-5-27(36)33-25-12-17(19-14-31-35(2)16-19)6-8-24(25)32-26-9-7-22-23(15-30-29(22)34-26)28(37)18-10-20(38-3)13-21(11-18)39-4/h5-16H,1H2,2-4H3,(H,33,36)(H2,30,32,34)/f/h30,32-33H

InChI_3D 1S/C29H26N6O4/c1-5-27(36)33-25-12-17(19-14-31-35(2)16-19)6-8-24(25)32-26-9-7-22-23(15-30-29(22)34-26)28(37)18-10-20(38-3)13-21(11-18)39-4/h5-16H,1H2,2-4H3,(H,33,36)(H2,30,32,34)

AuxInfo 1/1/N:23,27,28,29,24,2,1,3,4,6,7,5,8,9,11,10,13,15,14,19,20,12,16,17,18,22,26,25,21,32,30,34,35,31,33,37,36,38,39/E:(3,4)(10,11)(20,21)(38,39)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;;;s1;s2d5;s9d10s13;d6s7;d11s12;s3;s5d17;s6d8;d7s8;d12;s4;;d23;s15s16;s24;;;;d9;s21d22;s11s21;s10s27s30;s17s22;s18s26;d25;d26;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s34;s35;/rC:.868,.5079,0;-3.2473,.8699,0;-2.3805,.3711,0;;-4.1171,-.6315,0;4.6512,.7277,0;4.293,2.4255,0;5.9423,1.8869,0;-5.8953,.4736,0;-5.0831,1.8725,0;3.2858,-.5036,0;1.736,0,0;-4.1155,.3737,0;-4.9801,.8763,0;3.981,1.4699,0;2.6938,.311,0;-2.3821,-.6341,0;-3.2504,-1.1405,0;5.6303,.9313,0;5.2753,2.6388,0;1.736,-1.0071,0;0,-1.0058,0;-4.9871,-4.1378,0;-4.1203,-3.6392,0;3.0028,1.262,0;-4.1187,-2.6392,0;-6.4658,2.9996,0;7.276,.3913,0;4.9177,4.3335,0;-6.566,1.2158,0;.868,-1.5037,0;2.6938,-1.3184,0;-6.0619,2.0848,0;-.8653,-1.507,0;-3.2519,-2.1405,0;2.3337,2.0052,0;-4.984,-2.1378,0;6.2972,.1862,0;5.5857,3.5894,0;.868,1.0079,0;-3.2465,1.3699,0;-1.9475,.621,0;-.4337,.2487,0;-4.5512,-.8795,0;4.496,.2524,0;3.9579,2.7965,0;6.4319,1.9887,0;-5.9999,-.0154,0;-4.7105,2.206,0;3.7858,-.5036,0;-5.4197,-3.8871,0;-4.9878,-4.6378,0;-3.6877,-3.8898,0;-6.9232,2.7976,0;-6.6678,3.457,0;-6.0084,3.2015,0;7.3785,-.0981,0;7.1735,.8806,0;7.7654,.4938,0;5.2898,4.6675,0;4.5456,3.9995,0;4.5837,4.7056,0;2.8483,-1.7939,0;-.8646,-2.007,0;-2.8193,-2.3912,0;

Duplicates CHEMBL5186333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186333.sdf

Formula	C₂₉H₂₆N₆O₄
MW	522.56
InChIKey	FKFWVUXFUKUSBI-BQHFDJSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.98
logP	5.2257
PSA	123.16
MR	149.625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.53045
PM7_Total_Energy_ev	-6208.00488
PM7_Electronic_Energy_ev	-55026.63739
PM7_Dipole_Debye	0.87886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	543.71
PM7_COSMO_Volue_cubic_ang	604.19
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	2.7087221576139004
OPENEYE_Name	~{N}-[2-[[3-(3,5-dimethoxybenzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
SMILES	c1cc(nc2c1c(c[nH]2)C(=O)c3cc(cc(c3)OC)OC)Nc4ccc(cc4NC(=O)C=C)c5cnn(c5)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1cc(OC)cc(c1)OC)c1cnn(c1)C
InChI	1/C29H26N6O4/c1-5-27(36)33-25-12-17(19-14-31-35(2)16-19)6-8-24(25)32-26-9-7-22-23(15-30-29(22)34-26)28(37)18-10-20(38-3)13-21(11-18)39-4/h5-16H,1H2,2-4H3,(H,33,36)(H2,30,32,34)/f/h30,32-33H
InChI_3D	1S/C29H26N6O4/c1-5-27(36)33-25-12-17(19-14-31-35(2)16-19)6-8-24(25)32-26-9-7-22-23(15-30-29(22)34-26)28(37)18-10-20(38-3)13-21(11-18)39-4/h5-16H,1H2,2-4H3,(H,33,36)(H2,30,32,34)
AuxInfo	1/1/N:23,27,28,29,24,2,1,3,4,6,7,5,8,9,11,10,13,15,14,19,20,12,16,17,18,22,26,25,21,32,30,34,35,31,33,37,36,38,39/E:(3,4)(10,11)(20,21)(38,39)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;;;s1;s2d5;s9d10s13;d6s7;d11s12;s3;s5d17;s6d8;d7s8;d12;s4;;d23;s15s16;s24;;;;d9;s21d22;s11s21;s10s27s30;s17s22;s18s26;d25;d26;s19s28;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s34;s35;/rC:.868,.5079,0;-3.2473,.8699,0;-2.3805,.3711,0;;-4.1171,-.6315,0;4.6512,.7277,0;4.293,2.4255,0;5.9423,1.8869,0;-5.8953,.4736,0;-5.0831,1.8725,0;3.2858,-.5036,0;1.736,0,0;-4.1155,.3737,0;-4.9801,.8763,0;3.981,1.4699,0;2.6938,.311,0;-2.3821,-.6341,0;-3.2504,-1.1405,0;5.6303,.9313,0;5.2753,2.6388,0;1.736,-1.0071,0;0,-1.0058,0;-4.9871,-4.1378,0;-4.1203,-3.6392,0;3.0028,1.262,0;-4.1187,-2.6392,0;-6.4658,2.9996,0;7.276,.3913,0;4.9177,4.3335,0;-6.566,1.2158,0;.868,-1.5037,0;2.6938,-1.3184,0;-6.0619,2.0848,0;-.8653,-1.507,0;-3.2519,-2.1405,0;2.3337,2.0052,0;-4.984,-2.1378,0;6.2972,.1862,0;5.5857,3.5894,0;.868,1.0079,0;-3.2465,1.3699,0;-1.9475,.621,0;-.4337,.2487,0;-4.5512,-.8795,0;4.496,.2524,0;3.9579,2.7965,0;6.4319,1.9887,0;-5.9999,-.0154,0;-4.7105,2.206,0;3.7858,-.5036,0;-5.4197,-3.8871,0;-4.9878,-4.6378,0;-3.6877,-3.8898,0;-6.9232,2.7976,0;-6.6678,3.457,0;-6.0084,3.2015,0;7.3785,-.0981,0;7.1735,.8806,0;7.7654,.4938,0;5.2898,4.6675,0;4.5456,3.9995,0;4.5837,4.7056,0;2.8483,-1.7939,0;-.8646,-2.007,0;-2.8193,-2.3912,0;
Duplicates	CHEMBL5186333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186333.sdf