CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190998_m2_p7 (2533267)

Formula C₂₉H₂₉N₆O

MW 477.59

InChIKey AMVKRJWHWXEXDG-XHURHTTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.24338

PSA 89.25

MR 152.515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.32636

PM7_Total_Energy_ev -5357.34814

PM7_Electronic_Energy_ev -51907.10957

PM7_Dipole_Debye 36.05515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 492.29

PM7_COSMO_Volue_cubic_ang 606.59

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 6.307

PM7_Global_Hardness_ev 3.1535

PM7_Global_Softness_ev 0.31710797526557793

PM7_Chemical_Potential_ev -7.1775

PM7_Electronigativity_ev 7.1775

PM7_Back_Donation_Energy_ev -0.788375

PM7_Electrophilicity_ev 8.168147494846995

OPENEYE_Name ~{N}-[5-[5-cyano-2-[4-(4-methylpiperazin-4-ium-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)N4CC[NH+](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)N1CC[NH+](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)/p+1/fC29H29N6O/h32-34H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-.8675,1.5033,0;4.2125,3.1904,0;5.5332,1.3698,0;5.5334,-.3652,0;4.5257,4.1402,0;6.5384,1.3699,0;6.5386,-.3651,0;.868,1.5137,0;2.5631,3.7291,0;;0,1.0058,0;1.736,1.0058,0;5.0358,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;3.8542,4.8882,0;7.0462,.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;8.5439,-.3649,0;8.5437,1.3699,0;9.549,-.3648,0;9.5488,1.37,0;4.1675,5.8378,0;11.3947,1.6301,0;-1.735,2.0008,0;.868,-.4979,0;2.6938,-.3126,0;8.0462,.5025,0;10.0564,.5026,0;2.2015,5.4306,0;.9126,4.2735,0;4.5465,2.8184,0;5.2826,1.8025,0;5.2827,-.7978,0;5.0151,4.2427,0;6.7871,1.8037,0;6.7873,-.7988,0;.868,2.0137,0;2.0742,3.6245,0;-.4327,-.2506,0;-.7575,6.1339,0;-.5787,5.2865,0;.7102,6.4436,0;8.0737,-.5351,0;8.6302,-.8574,0;8.6301,1.8624,0;8.0736,1.54,0;9.4612,-.8571,0;10.0181,-.5376,0;10.018,1.5428,0;9.461,1.8622,0;4.6423,5.6812,0;3.6926,5.9945,0;4.3241,6.3127,0;11.7169,1.2477,0;11.0726,2.0125,0;11.7771,1.9523,0;2.8483,-.7881,0;2.3567,5.9059,0;10.4388,.1805,0;

Duplicates CHEMBL5190998_m2_p7;CHEMBL5222157_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p7.sdf

Formula	C₂₉H₂₉N₆O
MW	477.59
InChIKey	AMVKRJWHWXEXDG-XHURHTTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.24338
PSA	89.25
MR	152.515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.32636
PM7_Total_Energy_ev	-5357.34814
PM7_Electronic_Energy_ev	-51907.10957
PM7_Dipole_Debye	36.05515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	492.29
PM7_COSMO_Volue_cubic_ang	606.59
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	6.307
PM7_Global_Hardness_ev	3.1535
PM7_Global_Softness_ev	0.31710797526557793
PM7_Chemical_Potential_ev	-7.1775
PM7_Electronigativity_ev	7.1775
PM7_Back_Donation_Energy_ev	-0.788375
PM7_Electrophilicity_ev	8.168147494846995
OPENEYE_Name	~{N}-[5-[5-cyano-2-[4-(4-methylpiperazin-4-ium-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)N4CC[NH+](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)N1CC[NH+](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)/p+1/fC29H29N6O/h32-34H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-.8675,1.5033,0;4.2125,3.1904,0;5.5332,1.3698,0;5.5334,-.3652,0;4.5257,4.1402,0;6.5384,1.3699,0;6.5386,-.3651,0;.868,1.5137,0;2.5631,3.7291,0;;0,1.0058,0;1.736,1.0058,0;5.0358,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;3.8542,4.8882,0;7.0462,.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;8.5439,-.3649,0;8.5437,1.3699,0;9.549,-.3648,0;9.5488,1.37,0;4.1675,5.8378,0;11.3947,1.6301,0;-1.735,2.0008,0;.868,-.4979,0;2.6938,-.3126,0;8.0462,.5025,0;10.0564,.5026,0;2.2015,5.4306,0;.9126,4.2735,0;4.5465,2.8184,0;5.2826,1.8025,0;5.2827,-.7978,0;5.0151,4.2427,0;6.7871,1.8037,0;6.7873,-.7988,0;.868,2.0137,0;2.0742,3.6245,0;-.4327,-.2506,0;-.7575,6.1339,0;-.5787,5.2865,0;.7102,6.4436,0;8.0737,-.5351,0;8.6302,-.8574,0;8.6301,1.8624,0;8.0736,1.54,0;9.4612,-.8571,0;10.0181,-.5376,0;10.018,1.5428,0;9.461,1.8622,0;4.6423,5.6812,0;3.6926,5.9945,0;4.3241,6.3127,0;11.7169,1.2477,0;11.0726,2.0125,0;11.7771,1.9523,0;2.8483,-.7881,0;2.3567,5.9059,0;10.4388,.1805,0;
Duplicates	CHEMBL5190998_m2_p7;CHEMBL5222157_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190998_m2_p7.sdf