CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193198_p7 (2535674)

Formula C₃₅H₄₄N₅O₂

MW 566.77

InChIKey GMCGVFZGCFVHRD-QYHFPWOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.96

logP 7.3427

PSA 81.32

MR 176.723

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.44595

PM7_Total_Energy_ev -6408.5765

PM7_Electronic_Energy_ev -68545.69515

PM7_Dipole_Debye 8.36871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 603.48

PM7_COSMO_Volue_cubic_ang 724.1

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.238

PM7_Electronigativity_ev 7.238

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 6.926050237969329

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

SMILES c1ccc(cc1)c2cc3c(nc2C=O)n(c(n3)CCCC)CCC[NH+]4CCC(CC4)c5cccc(c5)NC(=O)C(C)C

Canonical_SMILES CCCCc1nc2c(n1CCC[N@@H+]1CC[C@H](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)/p+1/fC35H44N5O2/h36,39H/q+1

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)/p+1

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-3.2621,1.8707,0;-2.3989,2.3758,0;-3.2621,.8707,0;5.2279,-10.5273,0;-1.5269,1.8757,0;-2.3901,.3706,0;4.9176,-9.5767,0;4.5542,-11.2733,0;.868,.5079,0;3.2666,-10.1104,0;-1.5181,.8706,0;;3.9404,-9.3644,0;1.736,0,0;3.5701,-11.0686,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;3.2074,-12.7623,0;2.7882,-6.911,0;4.3955,-7.5642,0;3.1666,-5.9797,0;4.774,-6.6329,0;3.4045,-7.6985,0;4.2856,2.4965,0;3.2792,-14.1747,0;1.795,-12.8341,0;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;2.5371,-13.5044,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;4.1614,-5.836,0;2.8998,-11.8108,0;-.8639,-2.507,0;4.1852,-12.9717,0;-3.6958,2.1195,0;-2.4011,2.8757,0;-3.6947,.6201,0;5.717,-10.6313,0;-1.0954,2.1282,0;-2.3901,-.1294,0;5.2527,-9.2056,0;4.7094,-11.7486,0;.868,1.0079,0;2.778,-10.0043,0;-1.2987,-1.2576,0;2.4536,-7.2825,0;2.3644,-6.6456,0;4.8843,-7.6696,0;4.3761,-8.0638,0;2.6775,-5.8758,0;3.1831,-5.48,0;5.1107,-6.2634,0;5.1969,-6.8996,0;2.9628,-7.9328,0;3.7856,2.4964,0;4.7856,2.4965,0;4.2856,2.9965,0;3.6144,-13.8036,0;2.9441,-14.5457,0;3.6503,-14.5098,0;1.4599,-13.2052,0;2.1301,-12.4631,0;1.4239,-12.499,0;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;2.202,-13.8755,0;2.4109,-11.7061,0;4.6038,-5.603,0;

Duplicates CHEMBL5193198_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p7.sdf

Formula	C₃₅H₄₄N₅O₂
MW	566.77
InChIKey	GMCGVFZGCFVHRD-QYHFPWOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.96
logP	7.3427
PSA	81.32
MR	176.723
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.44595
PM7_Total_Energy_ev	-6408.5765
PM7_Electronic_Energy_ev	-68545.69515
PM7_Dipole_Debye	8.36871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	603.48
PM7_COSMO_Volue_cubic_ang	724.1
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.238
PM7_Electronigativity_ev	7.238
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	6.926050237969329
OPENEYE_Name	~{N}-[3-[1-[3-(2-butyl-5-formyl-6-phenyl-imidazo[4,5-b]pyridin-3-yl)propyl]piperidin-1-ium-4-yl]phenyl]-2-methyl-propanamide
SMILES	c1ccc(cc1)c2cc3c(nc2C=O)n(c(n3)CCCC)CCC[NH+]4CCC(CC4)c5cccc(c5)NC(=O)C(C)C
Canonical_SMILES	CCCCc1nc2c(n1CCC[N@@H+]1CC[C@H](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)/p+1/fC35H44N5O2/h36,39H/q+1
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)/p+1
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/rC:-3.2621,1.8707,0;-2.3989,2.3758,0;-3.2621,.8707,0;5.2279,-10.5273,0;-1.5269,1.8757,0;-2.3901,.3706,0;4.9176,-9.5767,0;4.5542,-11.2733,0;.868,.5079,0;3.2666,-10.1104,0;-1.5181,.8706,0;;3.9404,-9.3644,0;1.736,0,0;3.5701,-11.0686,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;3.2074,-12.7623,0;2.7882,-6.911,0;4.3955,-7.5642,0;3.1666,-5.9797,0;4.774,-6.6329,0;3.4045,-7.6985,0;4.2856,2.4965,0;3.2792,-14.1747,0;1.795,-12.8341,0;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;2.5371,-13.5044,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;4.1614,-5.836,0;2.8998,-11.8108,0;-.8639,-2.507,0;4.1852,-12.9717,0;-3.6958,2.1195,0;-2.4011,2.8757,0;-3.6947,.6201,0;5.717,-10.6313,0;-1.0954,2.1282,0;-2.3901,-.1294,0;5.2527,-9.2056,0;4.7094,-11.7486,0;.868,1.0079,0;2.778,-10.0043,0;-1.2987,-1.2576,0;2.4536,-7.2825,0;2.3644,-6.6456,0;4.8843,-7.6696,0;4.3761,-8.0638,0;2.6775,-5.8758,0;3.1831,-5.48,0;5.1107,-6.2634,0;5.1969,-6.8996,0;2.9628,-7.9328,0;3.7856,2.4964,0;4.7856,2.4965,0;4.2856,2.9965,0;3.6144,-13.8036,0;2.9441,-14.5457,0;3.6503,-14.5098,0;1.4599,-13.2052,0;2.1301,-12.4631,0;1.4239,-12.499,0;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;2.202,-13.8755,0;2.4109,-11.7061,0;4.6038,-5.603,0;
Duplicates	CHEMBL5193198_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193198_p7.sdf