CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191553_m2_p0 (2533887)

Formula C₃₀H₃₁N₅O₃

MW 509.61

InChIKey LWFCZIOZUYXFTB-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 4.9441

PSA 90.56

MR 158.117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.6857

PM7_Total_Energy_ev -5918.72983

PM7_Electronic_Energy_ev -57016.34843

PM7_Dipole_Debye 8.80926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 525.82

PM7_COSMO_Volue_cubic_ang 627.29

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 2.5940567603748326

OPENEYE_Name methyl 2-[4-(4-methylpiperazin-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)N5CCN(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)N1CCN(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)/f/h32-33H

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)

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9807,2.4771,0;5.5334,-.3652,0;5.5332,1.3698,0;4.2939,3.4269,0;6.5386,-.3651,0;6.5384,1.3699,0;.868,1.5137,0;2.3314,3.0159,0;;1.736,1.0058,0;5.0358,.5023,0;3.0029,2.2678,0;2.6938,1.3168,0;0,1.0058,0;3.6224,4.1749,0;7.0462,.5024,0;2.6377,3.9732,0;3.2858,.5022,0;1.736,-.0013,0;-.6552,5.0485,0;.3232,5.255,0;-.8675,1.5033,0;.9913,4.5108,0;8.5439,-.3649,0;8.5437,1.3699,0;9.549,-.3648,0;9.5488,1.37,0;3.9357,5.1246,0;11.0564,.5027,0;-2.5995,1.4982,0;.868,-.4979,0;2.6938,-.3126,0;8.0462,.5025,0;10.0564,.5026,0;1.9697,4.7173,0;-.8704,2.5033,0;.6808,3.5602,0;-1.732,1.0008,0;4.3147,2.1051,0;5.2827,-.7978,0;5.2826,1.8025,0;4.7833,3.5294,0;6.7873,-.7988,0;6.7871,1.8037,0;.868,2.0137,0;1.8424,2.9112,0;-.4327,-.2506,0;-.9892,5.4206,0;-.8104,4.5732,0;.4784,5.7303,0;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;4.4105,4.9679,0;3.4608,5.2812,0;4.0923,5.5994,0;11.0564,.0027,0;11.0564,1.0027,0;11.5564,.5027,0;-2.8483,1.0645,0;-2.3508,1.932,0;-3.0333,1.747,0;2.8483,-.7881,0;2.1249,5.1926,0;

Duplicates CHEMBL5191553_m2_p0;CHEMBL5222459_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p0.sdf

Formula	C₃₀H₃₁N₅O₃
MW	509.61
InChIKey	LWFCZIOZUYXFTB-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	4.9441
PSA	90.56
MR	158.117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.6857
PM7_Total_Energy_ev	-5918.72983
PM7_Electronic_Energy_ev	-57016.34843
PM7_Dipole_Debye	8.80926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	525.82
PM7_COSMO_Volue_cubic_ang	627.29
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	2.5940567603748326
OPENEYE_Name	methyl 2-[4-(4-methylpiperazin-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)N5CCN(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)N1CCN(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)/f/h32-33H
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)
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9807,2.4771,0;5.5334,-.3652,0;5.5332,1.3698,0;4.2939,3.4269,0;6.5386,-.3651,0;6.5384,1.3699,0;.868,1.5137,0;2.3314,3.0159,0;;1.736,1.0058,0;5.0358,.5023,0;3.0029,2.2678,0;2.6938,1.3168,0;0,1.0058,0;3.6224,4.1749,0;7.0462,.5024,0;2.6377,3.9732,0;3.2858,.5022,0;1.736,-.0013,0;-.6552,5.0485,0;.3232,5.255,0;-.8675,1.5033,0;.9913,4.5108,0;8.5439,-.3649,0;8.5437,1.3699,0;9.549,-.3648,0;9.5488,1.37,0;3.9357,5.1246,0;11.0564,.5027,0;-2.5995,1.4982,0;.868,-.4979,0;2.6938,-.3126,0;8.0462,.5025,0;10.0564,.5026,0;1.9697,4.7173,0;-.8704,2.5033,0;.6808,3.5602,0;-1.732,1.0008,0;4.3147,2.1051,0;5.2827,-.7978,0;5.2826,1.8025,0;4.7833,3.5294,0;6.7873,-.7988,0;6.7871,1.8037,0;.868,2.0137,0;1.8424,2.9112,0;-.4327,-.2506,0;-.9892,5.4206,0;-.8104,4.5732,0;.4784,5.7303,0;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;4.4105,4.9679,0;3.4608,5.2812,0;4.0923,5.5994,0;11.0564,.0027,0;11.0564,1.0027,0;11.5564,.5027,0;-2.8483,1.0645,0;-2.3508,1.932,0;-3.0333,1.747,0;2.8483,-.7881,0;2.1249,5.1926,0;
Duplicates	CHEMBL5191553_m2_p0;CHEMBL5222459_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191553_m2_p0.sdf