CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191553_m2_p7 (2533888)

Formula C₃₀H₃₂N₅O₃

MW 510.61

InChIKey LWFCZIOZUYXFTB-PJGWPLIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 5.1583

PSA 91.76

MR 159.08

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.45613

PM7_Total_Energy_ev -5925.81973

PM7_Electronic_Energy_ev -58048.34159

PM7_Dipole_Debye 35.92208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -3.974

PM7_COSMO_Area_square_ang 519.82

PM7_COSMO_Volue_cubic_ang 635.6

PM7_Electron_Affinity_ev 3.974

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 6.223

PM7_Global_Hardness_ev 3.1115

PM7_Global_Softness_ev 0.32138839787883655

PM7_Chemical_Potential_ev -7.0855

PM7_Electronigativity_ev 7.0855

PM7_Back_Donation_Energy_ev -0.777875

PM7_Electrophilicity_ev 8.067541418929776

OPENEYE_Name methyl 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-carboxylate

SMILES c1cc(c(cc1c2c3cc(cnc3[nH]c2c4ccc(cc4)N5CC[NH+](CC5)C)C(=O)OC)NC(=O)C=C)C

Canonical_SMILES COC(=O)c1cnc2c(c1)c(c1ccc(c(c1)NC(=O)C=C)C)c([nH]2)c1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C30H31N5O3/c1-5-26(36)32-25-17-21(7-6-19(25)2)27-24-16-22(30(37)38-4)18-31-29(24)33-28(27)20-8-10-23(11-9-20)35-14-12-34(3)13-15-35/h5-11,16-18H,1,12-15H2,2-4H3,(H,31,33)(H,32,36)/p+1/fC30H32N5O3/h32-34H/q+1

InChI_3D 1S/C30H31N5O3/c1-5-26(36)32-25-17-21(7-6-19(25)2)27-24-16-22(30(37)38-4)18-31-29(24)33-28(27)20-8-10-23(11-9-20)35-14-12-34(3)13-15-35/h5-11,16-18H,1,12-15H2,2-4H3,(H,31,33)(H,32,36)/p+1

AuxInfo 1/1/N:20,28,29,30,21,4,1,2,3,5,6,26,27,24,25,7,8,9,15,11,12,14,16,10,17,23,13,18,19,22,31,35,32,34,33,37,36,38/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s2d3;s1d8;s10s12;s7d9;s4;s5d6;s8d15;s11d13;s10;;d20;s14;s21;;;s24;s25;s15;;;s9d19;s18s19;s16s24s25;s26s27s29;s17s23;d22;d23;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s35;s34;/rC: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;;1.736,1.0058,0;5.0358,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;0,1.0058,0;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;-.8704,2.5033,0;.9126,4.2735,0;-1.732,1.0008,0;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;-2.8483,1.0645,0;-2.3508,1.932,0;-3.0333,1.747,0;2.8483,-.7881,0;2.3567,5.9059,0;10.4388,.1805,0;

Duplicates CHEMBL5191553_m2_p7;CHEMBL5222459_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p7.sdf

Formula	C₃₀H₃₂N₅O₃
MW	510.61
InChIKey	LWFCZIOZUYXFTB-PJGWPLIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	5.1583
PSA	91.76
MR	159.08
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.45613
PM7_Total_Energy_ev	-5925.81973
PM7_Electronic_Energy_ev	-58048.34159
PM7_Dipole_Debye	35.92208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-3.974
PM7_COSMO_Area_square_ang	519.82
PM7_COSMO_Volue_cubic_ang	635.6
PM7_Electron_Affinity_ev	3.974
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	6.223
PM7_Global_Hardness_ev	3.1115
PM7_Global_Softness_ev	0.32138839787883655
PM7_Chemical_Potential_ev	-7.0855
PM7_Electronigativity_ev	7.0855
PM7_Back_Donation_Energy_ev	-0.777875
PM7_Electrophilicity_ev	8.067541418929776
OPENEYE_Name	methyl 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-carboxylate
SMILES	c1cc(c(cc1c2c3cc(cnc3[nH]c2c4ccc(cc4)N5CC[NH+](CC5)C)C(=O)OC)NC(=O)C=C)C
Canonical_SMILES	COC(=O)c1cnc2c(c1)c(c1ccc(c(c1)NC(=O)C=C)C)c([nH]2)c1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C30H31N5O3/c1-5-26(36)32-25-17-21(7-6-19(25)2)27-24-16-22(30(37)38-4)18-31-29(24)33-28(27)20-8-10-23(11-9-20)35-14-12-34(3)13-15-35/h5-11,16-18H,1,12-15H2,2-4H3,(H,31,33)(H,32,36)/p+1/fC30H32N5O3/h32-34H/q+1
InChI_3D	1S/C30H31N5O3/c1-5-26(36)32-25-17-21(7-6-19(25)2)27-24-16-22(30(37)38-4)18-31-29(24)33-28(27)20-8-10-23(11-9-20)35-14-12-34(3)13-15-35/h5-11,16-18H,1,12-15H2,2-4H3,(H,31,33)(H,32,36)/p+1
AuxInfo	1/1/N:20,28,29,30,21,4,1,2,3,5,6,26,27,24,25,7,8,9,15,11,12,14,16,10,17,23,13,18,19,22,31,35,32,34,33,37,36,38/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s2d3;s1d8;s10s12;s7d9;s4;s5d6;s8d15;s11d13;s10;;d20;s14;s21;;;s24;s25;s15;;;s9d19;s18s19;s16s24s25;s26s27s29;s17s23;d22;d23;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s35;s34;/rC: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;;1.736,1.0058,0;5.0358,.5023,0;3.2346,2.9811,0;2.6938,1.3168,0;0,1.0058,0;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;-.8704,2.5033,0;.9126,4.2735,0;-1.732,1.0008,0;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;-2.8483,1.0645,0;-2.3508,1.932,0;-3.0333,1.747,0;2.8483,-.7881,0;2.3567,5.9059,0;10.4388,.1805,0;
Duplicates	CHEMBL5191553_m2_p7;CHEMBL5222459_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p7.sdf