CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198594_p7 (2541521)

Formula C₂₈H₃₈N₅O₃

MW 492.64

InChIKey POZCQCWDUCWGPI-ODIKLFAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.628

PSA 84.66

MR 147.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.60566

PM7_Total_Energy_ev -5762.69101

PM7_Electronic_Energy_ev -55189.17931

PM7_Dipole_Debye 28.06534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.66

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 527.51

PM7_COSMO_Volue_cubic_ang 615.42

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 10.66

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -7.244

PM7_Electronigativity_ev 7.244

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 7.68084543325527

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

SMILES c1cnc2c(c1c3ccc(=O)n(c3)CCC4CCOCC4)cc([nH]2)C5CC[NH+](CC5)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)C[N@@H+]1CC[C@H](CC1)c1[nH]c2c(c1)c(ccn2)c1ccc(=O)n(c1)CCC1CCOCC1

InChI 1/C28H37N5O3/c1-31(2)27(35)19-32-12-7-21(8-13-32)25-17-24-23(5-11-29-28(24)30-25)22-3-4-26(34)33(18-22)14-6-20-9-15-36-16-10-20/h3-5,11,17-18,20-21H,6-10,12-16,19H2,1-2H3,(H,29,30)/p+1/fC28H38N5O3/h30,32H/q+1

InChI_3D 1S/C28H37N5O3/c1-31(2)27(35)19-32-12-7-21(8-13-32)25-17-24-23(5-11-29-28(24)30-25)22-3-4-26(34)33(18-22)14-6-20-9-15-36-16-10-20/h3-5,11,17-18,20-21H,6-10,12-16,19H2,1-2H3,(H,29,30)/p+1

AuxInfo 1/1/N:24,25,8,9,1,27,14,15,16,17,3,18,19,28,20,21,2,10,26,23,22,11,5,4,6,12,13,7,29,30,33,32,31,34,35,36/E:(1,2)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;;;s14;s15;s16;s17;s6s14s15;s16s17;;;s13;s23;s27;s3d7;s6s7;s10s12s28;s18s19s26;s13s24s25;d12;d13;s20s21;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;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;.0027,2.0092,0;-.0017,3.0092,0;1.7378,2.0118,0;.868,1.5079,0;.8681,3.5131,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;5.6259,5.6661,0;5.3287,3.9567,0;6.7449,-.8031,0;5.631,-2.1333,0;6.6162,5.4939,0;6.3191,3.7846,0;5.0358,-.5035,0;4.9871,4.8966,0;9.322,-.0539,0;10.8246,-.9154,0;8.3272,-1.7889,0;3.4729,4.0194,0;2.6076,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;1.7423,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.8637,4.513,0;9.8298,-2.6505,0;6.9678,4.5523,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;-.43,1.7585,0;-.4354,3.2579,0;2.1704,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;5.1918,5.9142,0;5.7953,6.1365,0;5.3294,3.4567,0;4.8364,3.8697,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;6.614,5.9939,0;7.1081,5.5839,0;6.7517,3.5339,0;6.1483,3.3146,0;4.948,-.0113,0;4.6645,5.2785,0;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;3.7235,3.5868,0;3.2222,4.4521,0;2.8582,3.0855,0;2.3569,3.9508,0;2.8483,-1.7939,0;6.6635,-2.2867,0;

Duplicates CHEMBL5198594_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198594_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198594_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198594_p7.sdf

Formula	C₂₈H₃₈N₅O₃
MW	492.64
InChIKey	POZCQCWDUCWGPI-ODIKLFAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.628
PSA	84.66
MR	147.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.60566
PM7_Total_Energy_ev	-5762.69101
PM7_Electronic_Energy_ev	-55189.17931
PM7_Dipole_Debye	28.06534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.66
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	527.51
PM7_COSMO_Volue_cubic_ang	615.42
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	10.66
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-7.244
PM7_Electronigativity_ev	7.244
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	7.68084543325527
OPENEYE_Name	~{N},~{N}-dimethyl-2-[4-[4-[6-oxo-1-(2-tetrahydropyran-4-ylethyl)-3-pyridyl]-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)CCC4CCOCC4)cc([nH]2)C5CC[NH+](CC5)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)C[N@@H+]1CC[C@H](CC1)c1[nH]c2c(c1)c(ccn2)c1ccc(=O)n(c1)CCC1CCOCC1
InChI	1/C28H37N5O3/c1-31(2)27(35)19-32-12-7-21(8-13-32)25-17-24-23(5-11-29-28(24)30-25)22-3-4-26(34)33(18-22)14-6-20-9-15-36-16-10-20/h3-5,11,17-18,20-21H,6-10,12-16,19H2,1-2H3,(H,29,30)/p+1/fC28H38N5O3/h30,32H/q+1
InChI_3D	1S/C28H37N5O3/c1-31(2)27(35)19-32-12-7-21(8-13-32)25-17-24-23(5-11-29-28(24)30-25)22-3-4-26(34)33(18-22)14-6-20-9-15-36-16-10-20/h3-5,11,17-18,20-21H,6-10,12-16,19H2,1-2H3,(H,29,30)/p+1
AuxInfo	1/1/N:24,25,8,9,1,27,14,15,16,17,3,18,19,28,20,21,2,10,26,23,22,11,5,4,6,12,13,7,29,30,33,32,31,34,35,36/E:(1,2)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;;;s14;s15;s16;s17;s6s14s15;s16s17;;;s13;s23;s27;s3d7;s6s7;s10s12s28;s18s19s26;s13s24s25;d12;d13;s20s21;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;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;.0027,2.0092,0;-.0017,3.0092,0;1.7378,2.0118,0;.868,1.5079,0;.8681,3.5131,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;5.6259,5.6661,0;5.3287,3.9567,0;6.7449,-.8031,0;5.631,-2.1333,0;6.6162,5.4939,0;6.3191,3.7846,0;5.0358,-.5035,0;4.9871,4.8966,0;9.322,-.0539,0;10.8246,-.9154,0;8.3272,-1.7889,0;3.4729,4.0194,0;2.6076,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;1.7423,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.8637,4.513,0;9.8298,-2.6505,0;6.9678,4.5523,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;-.43,1.7585,0;-.4354,3.2579,0;2.1704,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;5.1918,5.9142,0;5.7953,6.1365,0;5.3294,3.4567,0;4.8364,3.8697,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;6.614,5.9939,0;7.1081,5.5839,0;6.7517,3.5339,0;6.1483,3.3146,0;4.948,-.0113,0;4.6645,5.2785,0;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;3.7235,3.5868,0;3.2222,4.4521,0;2.8582,3.0855,0;2.3569,3.9508,0;2.8483,-1.7939,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5198594_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198594_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198594_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198594_p7.sdf