CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199352 (2542309)

Formula C₂₄H₂₇N₃O₃

MW 405.5

InChIKey CMEHQENZWKFMDN-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.3064

PSA 67.45

MR 120.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.18554

PM7_Total_Energy_ev -4756.07915

PM7_Electronic_Energy_ev -41561.6153

PM7_Dipole_Debye 6.47559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 421.77

PM7_COSMO_Volue_cubic_ang 490.28

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.801937777777778

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

SMILES c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CCOCC4)OC)C(=O)N5CCCC5

Canonical_SMILES COc1cc(ccc1c1ccnc2c1cc([nH]2)C1CCOCC1)C(=O)N1CCCC1

InChI 1/C24H27N3O3/c1-29-22-14-17(24(28)27-10-2-3-11-27)4-5-19(22)18-6-9-25-23-20(18)15-21(26-23)16-7-12-30-13-8-16/h4-6,9,14-16H,2-3,7-8,10-13H2,1H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H27N3O3/c1-29-22-14-17(24(28)27-10-2-3-11-27)4-5-19(22)18-6-9-25-23-20(18)15-21(26-23)16-7-12-30-13-8-16/h4-6,9,14-16H,2-3,7-8,10-13H2,1H3,(H,25,26)

AuxInfo 1/1/N:24,15,16,2,1,3,17,18,6,19,20,21,22,5,4,23,10,9,8,7,12,11,13,14,25,26,27,28,30,29/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s2d5;s5d8;d4;s7;s10;;s15;;;s15;s16;s17;s18;s12s17s18;;s6d13;s12s13;s14s19s20;d14;s21s22;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;s26;/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;.868,-1.5037,0;2.6938,-1.3184,0;.0208,5.7668,0;1.7529,5.7592,0;6.5772,-1.7942,0;-.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;2.8483,-1.7939,0;

Duplicates CHEMBL5199352

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199352.sdf

Formula	C₂₄H₂₇N₃O₃
MW	405.5
InChIKey	CMEHQENZWKFMDN-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.3064
PSA	67.45
MR	120.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.18554
PM7_Total_Energy_ev	-4756.07915
PM7_Electronic_Energy_ev	-41561.6153
PM7_Dipole_Debye	6.47559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	421.77
PM7_COSMO_Volue_cubic_ang	490.28
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.801937777777778
OPENEYE_Name	[3-methoxy-4-(2-tetrahydropyran-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CCOCC4)OC)C(=O)N5CCCC5
Canonical_SMILES	COc1cc(ccc1c1ccnc2c1cc([nH]2)C1CCOCC1)C(=O)N1CCCC1
InChI	1/C24H27N3O3/c1-29-22-14-17(24(28)27-10-2-3-11-27)4-5-19(22)18-6-9-25-23-20(18)15-21(26-23)16-7-12-30-13-8-16/h4-6,9,14-16H,2-3,7-8,10-13H2,1H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H27N3O3/c1-29-22-14-17(24(28)27-10-2-3-11-27)4-5-19(22)18-6-9-25-23-20(18)15-21(26-23)16-7-12-30-13-8-16/h4-6,9,14-16H,2-3,7-8,10-13H2,1H3,(H,25,26)
AuxInfo	1/1/N:24,15,16,2,1,3,17,18,6,19,20,21,22,5,4,23,10,9,8,7,12,11,13,14,25,26,27,28,30,29/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s2d5;s5d8;d4;s7;s10;;s15;;;s15;s16;s17;s18;s12s17s18;;s6d13;s12s13;s14s19s20;d14;s21s22;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;s26;/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;.868,-1.5037,0;2.6938,-1.3184,0;.0208,5.7668,0;1.7529,5.7592,0;6.5772,-1.7942,0;-.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;2.8483,-1.7939,0;
Duplicates	CHEMBL5199352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199352.sdf