CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197170_p7 (2540024)

Formula C₂₇H₃₆N₅O₂

MW 462.61

InChIKey GLYHKPNATCXTDU-ITGFXJBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.2544

PSA 75.43

MR 145.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.6254

PM7_Total_Energy_ev -5318.09096

PM7_Electronic_Energy_ev -50072.8573

PM7_Dipole_Debye 21.80007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.585

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 496.6

PM7_COSMO_Volue_cubic_ang 578.81

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 10.585

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -7.1525

PM7_Electronigativity_ev 7.1525

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 7.452040240349599

OPENEYE_Name 1-isopropyl-5-[2-[1-[2-oxo-2-(1-piperidyl)ethyl]piperidin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one

SMILES c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CC[NH+](CC4)CC(=O)N5CCCCC5

Canonical_SMILES O=C(N1CCCCC1)C[N@@H+]1CC[C@H](CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C

InChI 1/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)/p+1/fC27H36N5O2/h29-30H/q+1

InChI_3D 1S/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)/p+1

AuxInfo 1/1/N:24,25,14,15,16,8,9,1,17,18,3,19,20,21,22,2,10,26,27,23,11,5,4,6,12,13,7,28,29,32,31,30,33,34/E:(1,2)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;s14;s14;;;s15;s16;s17;s18;s6s17s18;;;s13;s24s25;s3d7;s6s7;s10s12s27;s13s19s20;s21s22s26;d12;d13;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s32;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;9.3272,-1.7859,0;10.8246,.8256,0;11.3297,-.0375,0;9.8245,.8255,0;5.9742,-.1578,0;4.8603,-1.488,0;10.8297,-.9095,0;9.3245,-.0465,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;8.3272,-1.7889,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;9.8246,-.9184,0;6.5772,-1.7942,0;.8723,4.513,0;9.8298,-2.6505,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;10.7367,1.3179,0;11.2937,.9985,0;11.7111,.2858,0;11.714,-.3573,0;9.3543,.9956,0;9.9108,1.318,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;11.3004,-1.0782,0;10.7463,-1.4025,0;8.9412,-.3675,0;8.9412,.2745,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;8.3287,-2.2889,0;8.3257,-1.2889,0;-1.3042,3.7688,0;2.8483,-1.7939,0;6.6635,-2.2867,0;

Duplicates CHEMBL5197170_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p7.sdf

Formula	C₂₇H₃₆N₅O₂
MW	462.61
InChIKey	GLYHKPNATCXTDU-ITGFXJBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.2544
PSA	75.43
MR	145.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.6254
PM7_Total_Energy_ev	-5318.09096
PM7_Electronic_Energy_ev	-50072.8573
PM7_Dipole_Debye	21.80007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.585
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	496.6
PM7_COSMO_Volue_cubic_ang	578.81
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	10.585
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-7.1525
PM7_Electronigativity_ev	7.1525
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	7.452040240349599
OPENEYE_Name	1-isopropyl-5-[2-[1-[2-oxo-2-(1-piperidyl)ethyl]piperidin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CC[NH+](CC4)CC(=O)N5CCCCC5
Canonical_SMILES	O=C(N1CCCCC1)C[N@@H+]1CC[C@H](CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C
InChI	1/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)/p+1/fC27H36N5O2/h29-30H/q+1
InChI_3D	1S/C27H35N5O2/c1-19(2)32-17-21(6-7-25(32)33)22-8-11-28-27-23(22)16-24(29-27)20-9-14-30(15-10-20)18-26(34)31-12-4-3-5-13-31/h6-8,11,16-17,19-20H,3-5,9-10,12-15,18H2,1-2H3,(H,28,29)/p+1
AuxInfo	1/1/N:24,25,14,15,16,8,9,1,17,18,3,19,20,21,22,2,10,26,27,23,11,5,4,6,12,13,7,28,29,32,31,30,33,34/E:(1,2)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;s14;s14;;;s15;s16;s17;s18;s6s17s18;;;s13;s24s25;s3d7;s6s7;s10s12s27;s13s19s20;s21s22s26;d12;d13;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s32;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;9.3272,-1.7859,0;10.8246,.8256,0;11.3297,-.0375,0;9.8245,.8255,0;5.9742,-.1578,0;4.8603,-1.488,0;10.8297,-.9095,0;9.3245,-.0465,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;8.3272,-1.7889,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;9.8246,-.9184,0;6.5772,-1.7942,0;.8723,4.513,0;9.8298,-2.6505,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;10.7367,1.3179,0;11.2937,.9985,0;11.7111,.2858,0;11.714,-.3573,0;9.3543,.9956,0;9.9108,1.318,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;11.3004,-1.0782,0;10.7463,-1.4025,0;8.9412,-.3675,0;8.9412,.2745,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;8.3287,-2.2889,0;8.3257,-1.2889,0;-1.3042,3.7688,0;2.8483,-1.7939,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5197170_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197170_p7.sdf