CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192311_p7 (2534685)

Formula C₂₆H₃₃N₄O₃

MW 449.57

InChIKey FZIQIRCTEKPOEZ-GBKRDALANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.7362

PSA 82.89

MR 137.964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.35488

PM7_Total_Energy_ev -5262.49862

PM7_Electronic_Energy_ev -48314.21094

PM7_Dipole_Debye 25.38505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 481.36

PM7_COSMO_Volue_cubic_ang 553.59

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -7.341

PM7_Electronigativity_ev 7.341

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 8.074660023973628

OPENEYE_Name [4-[2-[1-(2-hydroxyethyl)piperidin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-3-methoxy-phenyl]-pyrrolidin-1-yl-methanone

SMILES c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CC[NH+](CC4)CCO)OC)C(=O)N5CCCC5

Canonical_SMILES OCC[N@@H+]1CC[C@H](CC1)c1[nH]c2c(c1)c(ccn2)c1ccc(cc1OC)C(=O)N1CCCC1

InChI 1/C26H32N4O3/c1-33-24-16-19(26(32)30-10-2-3-11-30)4-5-21(24)20-6-9-27-25-22(20)17-23(28-25)18-7-12-29(13-8-18)14-15-31/h4-6,9,16-18,31H,2-3,7-8,10-15H2,1H3,(H,27,28)/p+1/fC26H33N4O3/h28-29H/q+1

InChI_3D 1S/C26H32N4O3/c1-33-24-16-19(26(32)30-10-2-3-11-30)4-5-21(24)20-6-9-27-25-22(20)17-23(28-25)18-7-12-29(13-8-18)14-15-31/h4-6,9,16-18,31H,2-3,7-8,10-15H2,1H3,(H,27,28)/p+1

AuxInfo 1/1/N:24,15,16,2,1,3,17,18,6,19,20,21,22,25,26,5,4,23,10,9,8,7,12,11,13,14,27,28,30,29,32,31,33/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s2d5;s5d8;d4;s7;s10;;s15;;;s15;s16;s17;s18;s12s17s18;;;s25;s6d13;s12s13;s14s19s20;s21s22s25;d14;s26;s11s24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s28;s32;s30;/rC:1.74,2.0079,0;1.7401,3.008,0;;2.6938,.311,0;.0049,3.013,0;0,-1.0058,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.8769,3.513,0;-.004,2.0079,0;3.2858,-.5036,0;1.736,-1.0071,0;.8846,5.263,0;-1.0575,6.9782,0;-1.5634,6.1139,0;5.9742,-.1578,0;4.8603,-1.488,0;-.0813,6.762,0;-.8995,5.364,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.736,2.013,0;8.3272,-1.7889,0;9.3272,-1.7859,0;.868,-1.5037,0;2.6938,-1.3184,0;.0208,5.7668,0;6.5772,-1.7942,0;1.7529,5.7592,0;10.3272,-1.783,0;-.8715,1.5105,0;2.1726,1.7573,0;2.1738,3.2567,0;-.4337,.2487,0;2.8483,.7865,0;-.4266,3.2656,0;-.4327,-1.2564,0;-1.5129,7.1847,0;-.8994,7.4526,0;-1.9008,5.7449,0;-1.9659,6.4105,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;-.0258,7.2589,0;.4187,6.7597,0;-.6525,4.9293,0;-1.3062,5.0732,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-1.4847,2.4453,0;-1.9873,1.5807,0;-2.1683,2.2643,0;8.3287,-2.2889,0;8.3257,-1.2889,0;9.3257,-1.286,0;9.3287,-2.2859,0;2.8483,-1.7939,0;10.5759,-1.3492,0;6.6635,-2.2867,0;

Duplicates CHEMBL5192311_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192311_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192311_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192311_p7.sdf

Formula	C₂₆H₃₃N₄O₃
MW	449.57
InChIKey	FZIQIRCTEKPOEZ-GBKRDALANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.7362
PSA	82.89
MR	137.964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.35488
PM7_Total_Energy_ev	-5262.49862
PM7_Electronic_Energy_ev	-48314.21094
PM7_Dipole_Debye	25.38505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	481.36
PM7_COSMO_Volue_cubic_ang	553.59
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-7.341
PM7_Electronigativity_ev	7.341
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	8.074660023973628
OPENEYE_Name	[4-[2-[1-(2-hydroxyethyl)piperidin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-3-methoxy-phenyl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CC[NH+](CC4)CCO)OC)C(=O)N5CCCC5
Canonical_SMILES	OCC[N@@H+]1CC[C@H](CC1)c1[nH]c2c(c1)c(ccn2)c1ccc(cc1OC)C(=O)N1CCCC1
InChI	1/C26H32N4O3/c1-33-24-16-19(26(32)30-10-2-3-11-30)4-5-21(24)20-6-9-27-25-22(20)17-23(28-25)18-7-12-29(13-8-18)14-15-31/h4-6,9,16-18,31H,2-3,7-8,10-15H2,1H3,(H,27,28)/p+1/fC26H33N4O3/h28-29H/q+1
InChI_3D	1S/C26H32N4O3/c1-33-24-16-19(26(32)30-10-2-3-11-30)4-5-21(24)20-6-9-27-25-22(20)17-23(28-25)18-7-12-29(13-8-18)14-15-31/h4-6,9,16-18,31H,2-3,7-8,10-15H2,1H3,(H,27,28)/p+1
AuxInfo	1/1/N:24,15,16,2,1,3,17,18,6,19,20,21,22,25,26,5,4,23,10,9,8,7,12,11,13,14,27,28,30,29,32,31,33/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s2d5;s5d8;d4;s7;s10;;s15;;;s15;s16;s17;s18;s12s17s18;;;s25;s6d13;s12s13;s14s19s20;s21s22s25;d14;s26;s11s24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s28;s32;s30;/rC:1.74,2.0079,0;1.7401,3.008,0;;2.6938,.311,0;.0049,3.013,0;0,-1.0058,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.8769,3.513,0;-.004,2.0079,0;3.2858,-.5036,0;1.736,-1.0071,0;.8846,5.263,0;-1.0575,6.9782,0;-1.5634,6.1139,0;5.9742,-.1578,0;4.8603,-1.488,0;-.0813,6.762,0;-.8995,5.364,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.736,2.013,0;8.3272,-1.7889,0;9.3272,-1.7859,0;.868,-1.5037,0;2.6938,-1.3184,0;.0208,5.7668,0;6.5772,-1.7942,0;1.7529,5.7592,0;10.3272,-1.783,0;-.8715,1.5105,0;2.1726,1.7573,0;2.1738,3.2567,0;-.4337,.2487,0;2.8483,.7865,0;-.4266,3.2656,0;-.4327,-1.2564,0;-1.5129,7.1847,0;-.8994,7.4526,0;-1.9008,5.7449,0;-1.9659,6.4105,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;-.0258,7.2589,0;.4187,6.7597,0;-.6525,4.9293,0;-1.3062,5.0732,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-1.4847,2.4453,0;-1.9873,1.5807,0;-2.1683,2.2643,0;8.3287,-2.2889,0;8.3257,-1.2889,0;9.3257,-1.286,0;9.3287,-2.2859,0;2.8483,-1.7939,0;10.5759,-1.3492,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5192311_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192311_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192311_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192311_p7.sdf