CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198038_p7 (2540943)

Formula C₂₄H₃₂N₅O₂

MW 422.55

InChIKey HUUCUGRZFSMNOH-FSWCWFFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

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 2.32

logP 3.3922

PSA 75.43

MR 128.843

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.53467

PM7_Total_Energy_ev -4895.14886

PM7_Electronic_Energy_ev -43920.32909

PM7_Dipole_Debye 24.66783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 460.64

PM7_COSMO_Volue_cubic_ang 530.6

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 6.793

PM7_Global_Hardness_ev 3.3965

PM7_Global_Softness_ev 0.2944207272191962

PM7_Chemical_Potential_ev -7.2085

PM7_Electronigativity_ev 7.2085

PM7_Back_Donation_Energy_ev -0.849125

PM7_Electrophilicity_ev 7.649414433976152

OPENEYE_Name 2-[4-[4-(1-isopropyl-6-oxo-3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-acetamide

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

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

InChI 1/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)/p+1/fC24H32N5O2/h26,28H/q+1

InChI_3D 1S/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)/p+1

AuxInfo 1/1/N:19,20,21,22,8,9,1,14,15,3,16,17,2,10,23,24,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31/E:(1,2)(3,4)(8,9)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;;s13;s19s20;s3d7;s6s7;s10s12s24;s16s17s23;s13s21s22;d12;d13;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s28;/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;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;9.322,-.0539,0;10.8246,-.9154,0;8.3272,-1.7889,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.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;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;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;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;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 CHEMBL5198038_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p7.sdf

Formula	C₂₄H₃₂N₅O₂
MW	422.55
InChIKey	HUUCUGRZFSMNOH-FSWCWFFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
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	2.32
logP	3.3922
PSA	75.43
MR	128.843
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.53467
PM7_Total_Energy_ev	-4895.14886
PM7_Electronic_Energy_ev	-43920.32909
PM7_Dipole_Debye	24.66783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	460.64
PM7_COSMO_Volue_cubic_ang	530.6
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	6.793
PM7_Global_Hardness_ev	3.3965
PM7_Global_Softness_ev	0.2944207272191962
PM7_Chemical_Potential_ev	-7.2085
PM7_Electronigativity_ev	7.2085
PM7_Back_Donation_Energy_ev	-0.849125
PM7_Electrophilicity_ev	7.649414433976152
OPENEYE_Name	2-[4-[4-(1-isopropyl-6-oxo-3-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CC[NH+](CC4)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)C[N@@H+]1CC[C@H](CC1)c1cc2c([nH]1)nccc2c1ccc(=O)n(c1)C(C)C
InChI	1/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)/p+1/fC24H32N5O2/h26,28H/q+1
InChI_3D	1S/C24H31N5O2/c1-16(2)29-14-18(5-6-22(29)30)19-7-10-25-24-20(19)13-21(26-24)17-8-11-28(12-9-17)15-23(31)27(3)4/h5-7,10,13-14,16-17H,8-9,11-12,15H2,1-4H3,(H,25,26)/p+1
AuxInfo	1/1/N:19,20,21,22,8,9,1,14,15,3,16,17,2,10,23,24,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31/E:(1,2)(3,4)(8,9)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;;s13;s19s20;s3d7;s6s7;s10s12s24;s16s17s23;s13s21s22;d12;d13;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s28;/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;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;9.322,-.0539,0;10.8246,-.9154,0;8.3272,-1.7889,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.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;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;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;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;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	CHEMBL5198038_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198038_p7.sdf