CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193198_p0 (2535673)

Formula C₃₅H₄₃N₅O₂

MW 565.76

InChIKey GMCGVFZGCFVHRD-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.96

logP 7.1285

PSA 80.12

MR 175.76

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.04304

PM7_Total_Energy_ev -6400.66495

PM7_Electronic_Energy_ev -68211.13678

PM7_Dipole_Debye 5.86184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 584.4

PM7_COSMO_Volue_cubic_ang 738.76

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.892265965439519

OPENEYE_Name ~{N}-[3-[1-[3-(2-butyl-5-formyl-6-phenyl-imidazo[4,5-b]pyridin-3-yl)propyl]-4-piperidyl]phenyl]-2-methyl-propanamide

SMILES c1ccc(cc1)c2cc3c(nc2C=O)n(c(n3)CCCC)CCCN4CCC(CC4)c5cccc(c5)NC(=O)C(C)C

Canonical_SMILES CCCCc1nc2c(n1CCCN1CCC(CC1)c1cccc(c1)NC(=O)C(C)C)nc(c(c2)c1ccccc1)C=O

InChI 1/C35H43N5O2/c1-4-5-15-33-37-31-23-30(27-11-7-6-8-12-27)32(24-41)38-34(31)40(33)19-10-18-39-20-16-26(17-21-39)28-13-9-14-29(22-28)36-35(42)25(2)3/h6-9,11-14,22-26H,4-5,10,15-21H2,1-3H3,(H,36,42)/f/h36H

InChI_3D 1S/C35H43N5O2/c1-4-5-15-33-37-31-23-30(27-11-7-6-8-12-27)32(24-41)38-34(31)40(33)19-10-18-39-20-16-26(17-21-39)28-13-9-14-29(22-28)36-35(42)25(2)3/h6-9,11-14,22-26H,4-5,10,15-21H2,1-3H3,(H,36,42)

AuxInfo 1/1/N:26,27,28,30,31,1,2,3,4,32,5,6,7,8,29,21,22,34,33,23,24,10,9,19,35,25,11,13,15,12,14,16,18,17,20,40,36,37,39,38,41,42/E:(2,3)(7,8)(11,12)(16,17)(20,21)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;d9s11;s7d10;s9;d8s10;s12;d14;;s16;;;;s21;s22;s13s21s22;;;;s18;s26;s29s30;;s32;s32;s20s27s28;s14d18;d16s17;s17s18s33;s23s24s34;s15s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;/rC:-3.2621,1.8707,0;-2.3989,2.3758,0;-3.2621,.8707,0;7.1323,-7.6253,0;-1.5269,1.8757,0;-2.3901,.3706,0;6.2825,-7.0982,0;7.0977,-8.6299,0;.868,.5079,0;5.3637,-8.5701,0;-1.5181,.8706,0;;5.3983,-7.5655,0;1.736,0,0;6.2132,-9.1074,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;7.027,-10.6364,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;4.5508,-7.0347,0;4.2856,2.4965,0;7.9919,-11.6702,0;5.9931,-11.6013,0;4.2858,-.5035,0;4.2857,1.4965,0;4.2857,.4965,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;6.9925,-11.6358,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;3.9297,-5.1227,0;6.1787,-10.1068,0;-.8639,-2.507,0;7.9097,-10.1665,0;-3.6958,2.1195,0;-2.4011,2.8757,0;-3.6947,.6201,0;7.5733,-7.3897,0;-1.0954,2.1282,0;-2.3901,-.1294,0;6.2997,-6.5985,0;7.5226,-8.8934,0;.868,1.0079,0;4.9216,-8.8037,0;-1.2987,-1.2576,0;3.5556,-7.3293,0;3.077,-6.8996,0;5.6639,-6.0592,0;5.5292,-6.6881,0;2.8205,-6.1092,0;2.9521,-5.4808,0;4.931,-4.8379,0;5.4069,-5.2689,0;4.364,-7.4985,0;3.7856,2.4964,0;4.7856,2.4965,0;4.2856,2.9965,0;8.0092,-11.1705,0;7.9747,-12.1699,0;8.4916,-11.6875,0;5.9759,-12.101,0;6.0104,-11.1016,0;5.4934,-11.5841,0;4.7858,-.5035,0;4.2858,-1.0035,0;4.7857,1.4965,0;3.7857,1.4964,0;3.7857,.4964,0;4.7857,.4965,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;6.9753,-12.1355,0;5.7374,-10.3417,0;

Duplicates CHEMBL5193198_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p0.sdf

Formula	C₃₅H₄₃N₅O₂
MW	565.76
InChIKey	GMCGVFZGCFVHRD-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.96
logP	7.1285
PSA	80.12
MR	175.76
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.04304
PM7_Total_Energy_ev	-6400.66495
PM7_Electronic_Energy_ev	-68211.13678
PM7_Dipole_Debye	5.86184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	584.4
PM7_COSMO_Volue_cubic_ang	738.76
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.892265965439519
OPENEYE_Name	~{N}-[3-[1-[3-(2-butyl-5-formyl-6-phenyl-imidazo[4,5-b]pyridin-3-yl)propyl]-4-piperidyl]phenyl]-2-methyl-propanamide
SMILES	c1ccc(cc1)c2cc3c(nc2C=O)n(c(n3)CCCC)CCCN4CCC(CC4)c5cccc(c5)NC(=O)C(C)C
Canonical_SMILES	CCCCc1nc2c(n1CCCN1CCC(CC1)c1cccc(c1)NC(=O)C(C)C)nc(c(c2)c1ccccc1)C=O
InChI	1/C35H43N5O2/c1-4-5-15-33-37-31-23-30(27-11-7-6-8-12-27)32(24-41)38-34(31)40(33)19-10-18-39-20-16-26(17-21-39)28-13-9-14-29(22-28)36-35(42)25(2)3/h6-9,11-14,22-26H,4-5,10,15-21H2,1-3H3,(H,36,42)/f/h36H
InChI_3D	1S/C35H43N5O2/c1-4-5-15-33-37-31-23-30(27-11-7-6-8-12-27)32(24-41)38-34(31)40(33)19-10-18-39-20-16-26(17-21-39)28-13-9-14-29(22-28)36-35(42)25(2)3/h6-9,11-14,22-26H,4-5,10,15-21H2,1-3H3,(H,36,42)
AuxInfo	1/1/N:26,27,28,30,31,1,2,3,4,32,5,6,7,8,29,21,22,34,33,23,24,10,9,19,35,25,11,13,15,12,14,16,18,17,20,40,36,37,39,38,41,42/E:(2,3)(7,8)(11,12)(16,17)(20,21)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;d9s11;s7d10;s9;d8s10;s12;d14;;s16;;;;s21;s22;s13s21s22;;;;s18;s26;s29s30;;s32;s32;s20s27s28;s14d18;d16s17;s17s18s33;s23s24s34;s15s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;/rC:-3.2621,1.8707,0;-2.3989,2.3758,0;-3.2621,.8707,0;7.1323,-7.6253,0;-1.5269,1.8757,0;-2.3901,.3706,0;6.2825,-7.0982,0;7.0977,-8.6299,0;.868,.5079,0;5.3637,-8.5701,0;-1.5181,.8706,0;;5.3983,-7.5655,0;1.736,0,0;6.2132,-9.1074,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;7.027,-10.6364,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;4.5508,-7.0347,0;4.2856,2.4965,0;7.9919,-11.6702,0;5.9931,-11.6013,0;4.2858,-.5035,0;4.2857,1.4965,0;4.2857,.4965,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;6.9925,-11.6358,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;3.9297,-5.1227,0;6.1787,-10.1068,0;-.8639,-2.507,0;7.9097,-10.1665,0;-3.6958,2.1195,0;-2.4011,2.8757,0;-3.6947,.6201,0;7.5733,-7.3897,0;-1.0954,2.1282,0;-2.3901,-.1294,0;6.2997,-6.5985,0;7.5226,-8.8934,0;.868,1.0079,0;4.9216,-8.8037,0;-1.2987,-1.2576,0;3.5556,-7.3293,0;3.077,-6.8996,0;5.6639,-6.0592,0;5.5292,-6.6881,0;2.8205,-6.1092,0;2.9521,-5.4808,0;4.931,-4.8379,0;5.4069,-5.2689,0;4.364,-7.4985,0;3.7856,2.4964,0;4.7856,2.4965,0;4.2856,2.9965,0;8.0092,-11.1705,0;7.9747,-12.1699,0;8.4916,-11.6875,0;5.9759,-12.101,0;6.0104,-11.1016,0;5.4934,-11.5841,0;4.7858,-.5035,0;4.2858,-1.0035,0;4.7857,1.4965,0;3.7857,1.4964,0;3.7857,.4964,0;4.7857,.4965,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;6.9753,-12.1355,0;5.7374,-10.3417,0;
Duplicates	CHEMBL5193198_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p0.sdf