CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191874_m2_p7 (2534217)

Formula C₃₆H₃₇N₆O₂

MW 585.73

InChIKey WSWPLBSJKHVPNF-YHVLSCHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 6.6926

PSA 94.56

MR 185.283

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.0092

PM7_Total_Energy_ev -6621.11896

PM7_Electronic_Energy_ev -69757.75247

PM7_Dipole_Debye 41.7776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.173

PM7_LUMO_Energy_ev -3.965

PM7_COSMO_Area_square_ang 604.87

PM7_COSMO_Volue_cubic_ang 737.46

PM7_Electron_Affinity_ev 3.965

PM7_Ionization_Energy_ev 10.173

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -7.069

PM7_Electronigativity_ev 7.069

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 8.049413820876289

OPENEYE_Name ~{N}-benzyl-2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cc3c(c([nH]c3nc2)c4ccc(cc4)N5CC[NH+](CC5)C)c6ccc(c(c6)NC(=O)C=C)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1C)c1c([nH]c2c1cc(cn2)C(=O)NCc1ccccc1)c1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C36H36N6O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43)/p+1/fC36H37N6O2/h38-41H/q+1

InChI_3D 1S/C36H36N6O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43)/p+1

AuxInfo 1/1/N:26,34,35,27,1,2,3,7,8,9,4,5,6,10,11,32,33,30,31,12,13,36,14,21,20,16,17,19,22,15,23,29,18,24,25,28,37,42,41,38,40,39,44,43/E:(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;;d12;s5d6;s4d13;s15s17;s12d14;d7s8;s9;s10d11;s13d21;s16d18;s15;;d26;s19;s27;;;s30;s31;s21;;s20;s14d25;s24s25;s22s30s31;s32s33s35;s23s29;s28s36;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s38;s41;s42;s40;/rC:-5.211,2.9958,0;-4.3478,3.5009,0;-5.211,1.9958,0;4.2125,3.1904,0;5.5332,1.3698,0;5.5334,-.3652,0;-3.4759,3.0008,0;-4.339,1.4957,0;4.5257,4.1402,0;6.5384,1.3699,0;6.5386,-.3651,0;.868,1.5137,0;2.5631,3.7291,0;;1.736,1.0058,0;5.0358,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;0,1.0058,0;-3.467,1.9957,0;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;-.8675,1.5033,0;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;-2.5995,1.4982,0;.868,-.4979,0;2.6938,-.3126,0;8.0462,.5025,0;10.0564,.5026,0;2.2015,5.4306,0;-1.732,1.0008,0;-.8704,2.5033,0;.9126,4.2735,0;-5.6447,3.2446,0;-4.35,4.0009,0;-5.6436,1.7452,0;4.5465,2.8184,0;5.2826,1.8025,0;5.2827,-.7978,0;-3.0443,3.2534,0;-4.339,.9957,0;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;-2.3508,1.932,0;-2.8483,1.0645,0;2.8483,-.7881,0;2.3567,5.9059,0;-1.7306,.5008,0;10.4388,.1805,0;

Duplicates CHEMBL5191874_m2_p7;CHEMBL5222461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191874_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191874_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191874_m2_p7.sdf

Formula	C₃₆H₃₇N₆O₂
MW	585.73
InChIKey	WSWPLBSJKHVPNF-YHVLSCHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	6.6926
PSA	94.56
MR	185.283
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.0092
PM7_Total_Energy_ev	-6621.11896
PM7_Electronic_Energy_ev	-69757.75247
PM7_Dipole_Debye	41.7776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.173
PM7_LUMO_Energy_ev	-3.965
PM7_COSMO_Area_square_ang	604.87
PM7_COSMO_Volue_cubic_ang	737.46
PM7_Electron_Affinity_ev	3.965
PM7_Ionization_Energy_ev	10.173
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-7.069
PM7_Electronigativity_ev	7.069
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	8.049413820876289
OPENEYE_Name	~{N}-benzyl-2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc3c(c([nH]c3nc2)c4ccc(cc4)N5CC[NH+](CC5)C)c6ccc(c(c6)NC(=O)C=C)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1C)c1c([nH]c2c1cc(cn2)C(=O)NCc1ccccc1)c1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C36H36N6O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43)/p+1/fC36H37N6O2/h38-41H/q+1
InChI_3D	1S/C36H36N6O2/c1-4-32(43)39-31-21-27(11-10-24(31)2)33-30-20-28(36(44)38-22-25-8-6-5-7-9-25)23-37-35(30)40-34(33)26-12-14-29(15-13-26)42-18-16-41(3)17-19-42/h4-15,20-21,23H,1,16-19,22H2,2-3H3,(H,37,40)(H,38,44)(H,39,43)/p+1
AuxInfo	1/1/N:26,34,35,27,1,2,3,7,8,9,4,5,6,10,11,32,33,30,31,12,13,36,14,21,20,16,17,19,22,15,23,29,18,24,25,28,37,42,41,38,40,39,44,43/E:(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;;d12;s5d6;s4d13;s15s17;s12d14;d7s8;s9;s10d11;s13d21;s16d18;s15;;d26;s19;s27;;;s30;s31;s21;;s20;s14d25;s24s25;s22s30s31;s32s33s35;s23s29;s28s36;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s38;s41;s42;s40;/rC:-5.211,2.9958,0;-4.3478,3.5009,0;-5.211,1.9958,0;4.2125,3.1904,0;5.5332,1.3698,0;5.5334,-.3652,0;-3.4759,3.0008,0;-4.339,1.4957,0;4.5257,4.1402,0;6.5384,1.3699,0;6.5386,-.3651,0;.868,1.5137,0;2.5631,3.7291,0;;1.736,1.0058,0;5.0358,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;0,1.0058,0;-3.467,1.9957,0;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;-.8675,1.5033,0;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;-2.5995,1.4982,0;.868,-.4979,0;2.6938,-.3126,0;8.0462,.5025,0;10.0564,.5026,0;2.2015,5.4306,0;-1.732,1.0008,0;-.8704,2.5033,0;.9126,4.2735,0;-5.6447,3.2446,0;-4.35,4.0009,0;-5.6436,1.7452,0;4.5465,2.8184,0;5.2826,1.8025,0;5.2827,-.7978,0;-3.0443,3.2534,0;-4.339,.9957,0;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;-2.3508,1.932,0;-2.8483,1.0645,0;2.8483,-.7881,0;2.3567,5.9059,0;-1.7306,.5008,0;10.4388,.1805,0;
Duplicates	CHEMBL5191874_m2_p7;CHEMBL5222461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191874_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191874_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191874_m2_p7.sdf