CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190181_p0 (2532353)

Formula C₃₃H₃₁N₅O₃

MW 545.64

InChIKey GPPDTZYGLGQQHD-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 5.47468

PSA 107.35

MR 160.267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.31934

PM7_Total_Energy_ev -6287.14959

PM7_Electronic_Energy_ev -60707.55782

PM7_Dipole_Debye 13.87135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 562.25

PM7_COSMO_Volue_cubic_ang 668.3

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.8915346358792187

OPENEYE_Name ~{N}-[2-[[2-[(2-cyano-4-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methylamino]ethyl]acetamide

SMILES C(#N)c1cc(ccn1)COc2cc(ccc2CNCCNC(=O)C)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES N#Cc1nccc(c1)COc1cc(ccc1CNCCNC(=O)C)C(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)/f/h36H

InChI_3D 1S/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)

AuxInfo 1/1/N:29,2,3,4,5,6,7,8,11,9,10,12,27,15,33,32,28,13,14,1,30,31,26,22,17,19,21,16,18,20,23,24,25,34,38,37,35,36,40,39,41/E:(3,4)(6,7)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;d12;s1s13;d6s7;s8s17;s9d14;d18;s10;s12d13;d11s20;s14d21;s19;;s20;s27;s26;s21;s22;;s32;t1;s15d16;s23s25s28;s26s32;s30s33;d25;d26;s24s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;/rC:7.4629,-2.9916,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;5.4488,-.7613,0;7.0997,-1.295,0;5.3883,1.8858,0;5.1396,-1.7177,0;6.7905,-2.2515,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;8.8724,7.0705,0;2.6938,-.3125,0;3.2858,.5023,0;9.1772,8.0229,0;7.6531,3.2609,0;6.735,.3967,0;9.24,5.3779,0;8.9352,4.4255,0;8.1353,-3.7318,0;5.8089,-2.4677,0;2.6938,1.3169,0;9.5448,6.3303,0;8.6304,3.4731,0;2.3337,3.0111,0;7.8952,6.8583,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;5.1143,-.3897,0;7.5885,-1.1896,0;5.233,1.4105,0;4.6504,-1.821,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;8.701,8.1753,0;9.6534,7.8705,0;9.3296,8.4991,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;8.7638,5.5303,0;9.7162,5.2255,0;9.4114,4.2731,0;8.459,4.5779,0;10.0334,6.4364,0;8.9666,3.103,0;

Duplicates CHEMBL5190181_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p0.sdf

Formula	C₃₃H₃₁N₅O₃
MW	545.64
InChIKey	GPPDTZYGLGQQHD-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	5.47468
PSA	107.35
MR	160.267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.31934
PM7_Total_Energy_ev	-6287.14959
PM7_Electronic_Energy_ev	-60707.55782
PM7_Dipole_Debye	13.87135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	562.25
PM7_COSMO_Volue_cubic_ang	668.3
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.8915346358792187
OPENEYE_Name	~{N}-[2-[[2-[(2-cyano-4-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methylamino]ethyl]acetamide
SMILES	C(#N)c1cc(ccn1)COc2cc(ccc2CNCCNC(=O)C)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	N#Cc1nccc(c1)COc1cc(ccc1CNCCNC(=O)C)C(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)/f/h36H
InChI_3D	1S/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)
AuxInfo	1/1/N:29,2,3,4,5,6,7,8,11,9,10,12,27,15,33,32,28,13,14,1,30,31,26,22,17,19,21,16,18,20,23,24,25,34,38,37,35,36,40,39,41/E:(3,4)(6,7)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;d12;s1s13;d6s7;s8s17;s9d14;d18;s10;s12d13;d11s20;s14d21;s19;;s20;s27;s26;s21;s22;;s32;t1;s15d16;s23s25s28;s26s32;s30s33;d25;d26;s24s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;/rC:7.4629,-2.9916,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;5.4488,-.7613,0;7.0997,-1.295,0;5.3883,1.8858,0;5.1396,-1.7177,0;6.7905,-2.2515,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;8.8724,7.0705,0;2.6938,-.3125,0;3.2858,.5023,0;9.1772,8.0229,0;7.6531,3.2609,0;6.735,.3967,0;9.24,5.3779,0;8.9352,4.4255,0;8.1353,-3.7318,0;5.8089,-2.4677,0;2.6938,1.3169,0;9.5448,6.3303,0;8.6304,3.4731,0;2.3337,3.0111,0;7.8952,6.8583,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;5.1143,-.3897,0;7.5885,-1.1896,0;5.233,1.4105,0;4.6504,-1.821,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;8.701,8.1753,0;9.6534,7.8705,0;9.3296,8.4991,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;8.7638,5.5303,0;9.7162,5.2255,0;9.4114,4.2731,0;8.459,4.5779,0;10.0334,6.4364,0;8.9666,3.103,0;
Duplicates	CHEMBL5190181_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p0.sdf