CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190998_m2_p0 (2533266)

Formula C₂₉H₂₈N₆O

MW 476.58

InChIKey AMVKRJWHWXEXDG-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.02918

PSA 88.05

MR 151.552

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.4936

PM7_Total_Energy_ev -5350.30493

PM7_Electronic_Energy_ev -50860.19682

PM7_Dipole_Debye 10.43487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.234

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 498.9

PM7_COSMO_Volue_cubic_ang 597.84

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.234

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 2.80978555917481

OPENEYE_Name ~{N}-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]prop-2-enamide

SMILES C(#N)c1cc2c(c([nH]c2nc1)c3ccc(cc3)N4CCN(CC4)C)c5ccc(c(c5)NC(=O)C=C)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1C)c1c([nH]c2c1cc(C#N)cn2)c1ccc(cc1)N1CCN(CC1)C

InChI 1/C29H28N6O/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36)/f/h32-33H

InChI_3D 1S/C29H28N6O/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36)

AuxInfo 1/1/N:21,28,29,22,5,2,3,4,6,7,26,27,24,25,8,9,1,10,16,11,13,14,17,12,18,23,15,19,20,30,31,35,32,34,33,36/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;;s1d8s10;s8;s3d4;s2d9;s12s14;s5;s6d7;s9d16;s13d15;d12;;d21;s22;;;s24;s25;s16;;t1;d10s20;s19s20;s17s24s25;s26s27s29;s18s23;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s32;s35;/rC:-.8675,1.5033,0;4.2125,3.1904,0;4.7834,-.3652,0;4.7832,1.3698,0;4.5257,4.1402,0;5.7886,-.3652,0;5.7884,1.3698,0;.868,1.5137,0;2.5631,3.7291,0;;0,1.0058,0;1.736,1.0058,0;4.2858,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;3.8542,4.8882,0;6.2962,.5024,0;2.8695,4.6864,0;3.2858,.5022,0;1.736,-.0013,0;-.4234,5.7618,0;.555,5.9683,0;1.223,5.2241,0;7.7939,-.3649,0;7.7937,1.3699,0;8.799,-.3649,0;8.7988,1.3699,0;4.1675,5.8378,0;10.3064,.5026,0;-1.735,2.0008,0;.868,-.4979,0;2.6938,-.3126,0;7.2962,.5024,0;9.3064,.5026,0;2.2015,5.4306,0;.9126,4.2735,0;4.5465,2.8184,0;4.5327,-.7979,0;4.5326,1.8024,0;5.0151,4.2427,0;6.0373,-.7989,0;6.0371,1.8036,0;.868,2.0137,0;2.0742,3.6245,0;-.4327,-.2506,0;-.7575,6.1339,0;-.5787,5.2865,0;.7102,6.4436,0;7.3237,-.5351,0;7.8802,-.8574,0;7.8801,1.8624,0;7.3236,1.54,0;8.7112,-.8571,0;9.2681,-.5377,0;9.268,1.5428,0;8.711,1.8622,0;4.6423,5.6812,0;3.6926,5.9945,0;4.3241,6.3127,0;10.3064,.0026,0;10.3064,1.0026,0;10.8064,.5026,0;2.8483,-.7881,0;2.3567,5.9059,0;

Duplicates CHEMBL5190998_m2_p0;CHEMBL5222157_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p0.sdf

Formula	C₂₉H₂₈N₆O
MW	476.58
InChIKey	AMVKRJWHWXEXDG-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.02918
PSA	88.05
MR	151.552
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.4936
PM7_Total_Energy_ev	-5350.30493
PM7_Electronic_Energy_ev	-50860.19682
PM7_Dipole_Debye	10.43487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.234
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	498.9
PM7_COSMO_Volue_cubic_ang	597.84
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.234
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	2.80978555917481
OPENEYE_Name	~{N}-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]prop-2-enamide
SMILES	C(#N)c1cc2c(c([nH]c2nc1)c3ccc(cc3)N4CCN(CC4)C)c5ccc(c(c5)NC(=O)C=C)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1C)c1c([nH]c2c1cc(C#N)cn2)c1ccc(cc1)N1CCN(CC1)C
InChI	1/C29H28N6O/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36)/f/h32-33H
InChI_3D	1S/C29H28N6O/c1-4-26(36)32-25-16-22(6-5-19(25)2)27-24-15-20(17-30)18-31-29(24)33-28(27)21-7-9-23(10-8-21)35-13-11-34(3)12-14-35/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,31,33)(H,32,36)
AuxInfo	1/1/N:21,28,29,22,5,2,3,4,6,7,26,27,24,25,8,9,1,10,16,11,13,14,17,12,18,23,15,19,20,30,31,35,32,34,33,36/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;;s1d8s10;s8;s3d4;s2d9;s12s14;s5;s6d7;s9d16;s13d15;d12;;d21;s22;;;s24;s25;s16;;t1;d10s20;s19s20;s17s24s25;s26s27s29;s18s23;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s32;s35;/rC:-.8675,1.5033,0;4.2125,3.1904,0;4.7834,-.3652,0;4.7832,1.3698,0;4.5257,4.1402,0;5.7886,-.3652,0;5.7884,1.3698,0;.868,1.5137,0;2.5631,3.7291,0;;0,1.0058,0;1.736,1.0058,0;4.2858,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;3.8542,4.8882,0;6.2962,.5024,0;2.8695,4.6864,0;3.2858,.5022,0;1.736,-.0013,0;-.4234,5.7618,0;.555,5.9683,0;1.223,5.2241,0;7.7939,-.3649,0;7.7937,1.3699,0;8.799,-.3649,0;8.7988,1.3699,0;4.1675,5.8378,0;10.3064,.5026,0;-1.735,2.0008,0;.868,-.4979,0;2.6938,-.3126,0;7.2962,.5024,0;9.3064,.5026,0;2.2015,5.4306,0;.9126,4.2735,0;4.5465,2.8184,0;4.5327,-.7979,0;4.5326,1.8024,0;5.0151,4.2427,0;6.0373,-.7989,0;6.0371,1.8036,0;.868,2.0137,0;2.0742,3.6245,0;-.4327,-.2506,0;-.7575,6.1339,0;-.5787,5.2865,0;.7102,6.4436,0;7.3237,-.5351,0;7.8802,-.8574,0;7.8801,1.8624,0;7.3236,1.54,0;8.7112,-.8571,0;9.2681,-.5377,0;9.268,1.5428,0;8.711,1.8622,0;4.6423,5.6812,0;3.6926,5.9945,0;4.3241,6.3127,0;10.3064,.0026,0;10.3064,1.0026,0;10.8064,.5026,0;2.8483,-.7881,0;2.3567,5.9059,0;
Duplicates	CHEMBL5190998_m2_p0;CHEMBL5222157_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p0.sdf