CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196143 (2538896)

Formula C₃₁H₃₂N₆O₅

MW 568.63

InChIKey JBAYNSATTUMRBL-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.76

logP 4.4966

PSA 128.89

MR 168.409

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.35172

PM7_Total_Energy_ev -6831.15688

PM7_Electronic_Energy_ev -63594.28588

PM7_Dipole_Debye 3.9192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.729

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 586.56

PM7_COSMO_Volue_cubic_ang 666.52

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 7.729

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 2.574372636103152

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

SMILES c1cc(nc2c1c(c[nH]2)C(=O)c3cc(cc(c3)OC)OC)Nc4ccc(cc4NC(=O)C=C)N5CCN(CC5)C(=O)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1cc(OC)cc(c1)OC)N1CCN(CC1)C(=O)C

InChI 1/C31H32N6O5/c1-5-29(39)34-27-16-21(37-12-10-36(11-13-37)19(2)38)6-8-26(27)33-28-9-7-24-25(18-32-31(24)35-28)30(40)20-14-22(41-3)17-23(15-20)42-4/h5-9,14-18H,1,10-13H2,2-4H3,(H,34,39)(H2,32,33,35)/f/h32-34H

InChI_3D 1S/C31H32N6O5/c1-5-29(39)34-27-16-21(37-12-10-36(11-13-37)19(2)38)6-8-26(27)33-28-9-7-24-25(18-32-31(24)35-28)30(40)20-14-22(41-3)17-23(15-20)42-4/h5-9,14-18H,1,10-13H2,2-4H3,(H,34,39)(H2,32,33,35)

AuxInfo 1/1/N:20,29,30,31,21,2,1,3,4,27,28,25,26,5,6,7,8,9,24,11,13,16,17,10,12,14,15,19,23,22,18,33,36,37,32,35,34,40,39,38,41,42/E:(3,4)(10,11)(12,13)(14,15)(22,23)(41,42)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1;d5s6;d9s10;s2d7;s3;s7d14;s5d8;d6s8;d10;s4;;d20;s11s12;s21;;;;s25;s26;s24;;;s18d19;s9s18;s13s25s26;s24s27s28;s14s19;s15s23;d22;d23;d24;s16s30;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s36;s37;/rC:.868,.5079,0;-3.2473,.8699,0;-2.3805,.3711,0;;4.6512,.7277,0;4.293,2.4255,0;-4.1171,-.6315,0;5.9423,1.8869,0;3.2858,-.5036,0;1.736,0,0;3.981,1.4699,0;2.6938,.311,0;-4.1155,.3737,0;-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;-7.5824,2.3893,0;-4.9743,1.8763,0;-5.8462,.3765,0;-5.8432,2.3815,0;-6.7151,.8817,0;-8.45,1.8919,0;7.276,.3913,0;4.9177,4.3335,0;.868,-1.5037,0;2.6938,-1.3184,0;-4.9801,.8763,0;-6.7179,1.8867,0;-.8653,-1.507,0;-3.2519,-2.1405,0;2.3337,2.0052,0;-4.984,-2.1378,0;-7.5794,3.3892,0;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;4.496,.2524,0;3.9579,2.7965,0;-4.5512,-.8795,0;6.4319,1.9887,0;3.7858,-.5036,0;-5.4197,-3.8871,0;-4.9878,-4.6378,0;-3.6877,-3.8898,0;-4.4823,1.7871,0;-4.8014,2.3455,0;-6.1684,-.0058,0;-5.5252,-.0068,0;-5.5199,2.7629,0;-6.162,2.7667,0;-7.2076,.9681,0;-6.8866,.412,0;-8.6987,2.3256,0;-8.2013,1.4581,0;-8.8837,1.6432,0;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 CHEMBL5196143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196143.sdf

Formula	C₃₁H₃₂N₆O₅
MW	568.63
InChIKey	JBAYNSATTUMRBL-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.76
logP	4.4966
PSA	128.89
MR	168.409
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.35172
PM7_Total_Energy_ev	-6831.15688
PM7_Electronic_Energy_ev	-63594.28588
PM7_Dipole_Debye	3.9192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.729
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	586.56
PM7_COSMO_Volue_cubic_ang	666.52
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	7.729
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	2.574372636103152
OPENEYE_Name	~{N}-[5-(4-acetylpiperazin-1-yl)-2-[[3-(3,5-dimethoxybenzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(nc2c1c(c[nH]2)C(=O)c3cc(cc(c3)OC)OC)Nc4ccc(cc4NC(=O)C=C)N5CCN(CC5)C(=O)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1cc(OC)cc(c1)OC)N1CCN(CC1)C(=O)C
InChI	1/C31H32N6O5/c1-5-29(39)34-27-16-21(37-12-10-36(11-13-37)19(2)38)6-8-26(27)33-28-9-7-24-25(18-32-31(24)35-28)30(40)20-14-22(41-3)17-23(15-20)42-4/h5-9,14-18H,1,10-13H2,2-4H3,(H,34,39)(H2,32,33,35)/f/h32-34H
InChI_3D	1S/C31H32N6O5/c1-5-29(39)34-27-16-21(37-12-10-36(11-13-37)19(2)38)6-8-26(27)33-28-9-7-24-25(18-32-31(24)35-28)30(40)20-14-22(41-3)17-23(15-20)42-4/h5-9,14-18H,1,10-13H2,2-4H3,(H,34,39)(H2,32,33,35)
AuxInfo	1/1/N:20,29,30,31,21,2,1,3,4,27,28,25,26,5,6,7,8,9,24,11,13,16,17,10,12,14,15,19,23,22,18,33,36,37,32,35,34,40,39,38,41,42/E:(3,4)(10,11)(12,13)(14,15)(22,23)(41,42)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1;d5s6;d9s10;s2d7;s3;s7d14;s5d8;d6s8;d10;s4;;d20;s11s12;s21;;;;s25;s26;s24;;;s18d19;s9s18;s13s25s26;s24s27s28;s14s19;s15s23;d22;d23;d24;s16s30;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s36;s37;/rC:.868,.5079,0;-3.2473,.8699,0;-2.3805,.3711,0;;4.6512,.7277,0;4.293,2.4255,0;-4.1171,-.6315,0;5.9423,1.8869,0;3.2858,-.5036,0;1.736,0,0;3.981,1.4699,0;2.6938,.311,0;-4.1155,.3737,0;-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;-7.5824,2.3893,0;-4.9743,1.8763,0;-5.8462,.3765,0;-5.8432,2.3815,0;-6.7151,.8817,0;-8.45,1.8919,0;7.276,.3913,0;4.9177,4.3335,0;.868,-1.5037,0;2.6938,-1.3184,0;-4.9801,.8763,0;-6.7179,1.8867,0;-.8653,-1.507,0;-3.2519,-2.1405,0;2.3337,2.0052,0;-4.984,-2.1378,0;-7.5794,3.3892,0;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;4.496,.2524,0;3.9579,2.7965,0;-4.5512,-.8795,0;6.4319,1.9887,0;3.7858,-.5036,0;-5.4197,-3.8871,0;-4.9878,-4.6378,0;-3.6877,-3.8898,0;-4.4823,1.7871,0;-4.8014,2.3455,0;-6.1684,-.0058,0;-5.5252,-.0068,0;-5.5199,2.7629,0;-6.162,2.7667,0;-7.2076,.9681,0;-6.8866,.412,0;-8.6987,2.3256,0;-8.2013,1.4581,0;-8.8837,1.6432,0;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	CHEMBL5196143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196143.sdf