CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193898 (2536451)

Formula C₂₆H₂₅N₃O₃S

MW 459.56

InChIKey GTJUOLGBAZXXCG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.6719

PSA 91.51

MR 133.23

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.20593

PM7_Total_Energy_ev -5151.33539

PM7_Electronic_Energy_ev -43269.92152

PM7_Dipole_Debye 8.52188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 462.6

PM7_COSMO_Volue_cubic_ang 531.8

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.31476057327955

OPENEYE_Name [5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenyl-1-piperidyl)methanone

SMILES c1ccc(cc1)C2CCN(CC2)C(=O)c3cc4cc(cnc4[nH]3)c5ccc(cc5)S(=O)(=O)C

Canonical_SMILES O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C)N1CCC(CC1)c1ccccc1

InChI 1/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28)

AuxInfo 1/1/N:26,1,2,3,6,7,4,5,8,9,21,22,23,24,10,11,12,16,14,25,13,15,17,18,19,20,27,28,29,30,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;;s21;s22;s16s21s22;;s12d19;s18s19;s20s23s24;d20;;;s17s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s28;/rC:5.1412,6.8133,0;6.0816,6.4731,0;4.3727,6.1734,0;-.8675,2.5033,0;-1.7306,.9982,0;6.2553,5.483,0;4.5464,5.1833,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;5.4885,4.8331,0;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;6.2934,2.2449,0;4.7908,3.1123,0;5.7909,1.3743,0;4.2883,2.2417,0;5.7908,3.1094,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;5.0549,7.3058,0;6.4645,6.7947,0;3.9033,6.3455,0;-.4348,2.7539,0;-1.7284,.4982,0;6.7255,5.313,0;4.1621,4.8634,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;6.6758,2.567,0;6.6768,1.9239,0;4.3211,3.2837,0;4.8786,3.6045,0;6.2611,1.2042,0;5.706,.8816,0;3.904,1.9218,0;3.9059,2.5638,0;6.2605,3.2809,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;2.8483,-.7881,0;

Duplicates CHEMBL5193898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193898.sdf

Formula	C₂₆H₂₅N₃O₃S
MW	459.56
InChIKey	GTJUOLGBAZXXCG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.6719
PSA	91.51
MR	133.23
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.20593
PM7_Total_Energy_ev	-5151.33539
PM7_Electronic_Energy_ev	-43269.92152
PM7_Dipole_Debye	8.52188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	462.6
PM7_COSMO_Volue_cubic_ang	531.8
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.31476057327955
OPENEYE_Name	[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenyl-1-piperidyl)methanone
SMILES	c1ccc(cc1)C2CCN(CC2)C(=O)c3cc4cc(cnc4[nH]3)c5ccc(cc5)S(=O)(=O)C
Canonical_SMILES	O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C)N1CCC(CC1)c1ccccc1
InChI	1/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H25N3O3S/c1-33(31,32)23-9-7-19(8-10-23)22-15-21-16-24(28-25(21)27-17-22)26(30)29-13-11-20(12-14-29)18-5-3-2-4-6-18/h2-10,15-17,20H,11-14H2,1H3,(H,27,28)
AuxInfo	1/1/N:26,1,2,3,6,7,4,5,8,9,21,22,23,24,10,11,12,16,14,25,13,15,17,18,19,20,27,28,29,30,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;;s21;s22;s16s21s22;;s12d19;s18s19;s20s23s24;d20;;;s17s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s28;/rC:5.1412,6.8133,0;6.0816,6.4731,0;4.3727,6.1734,0;-.8675,2.5033,0;-1.7306,.9982,0;6.2553,5.483,0;4.5464,5.1833,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;5.4885,4.8331,0;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;6.2934,2.2449,0;4.7908,3.1123,0;5.7909,1.3743,0;4.2883,2.2417,0;5.7908,3.1094,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;5.0549,7.3058,0;6.4645,6.7947,0;3.9033,6.3455,0;-.4348,2.7539,0;-1.7284,.4982,0;6.7255,5.313,0;4.1621,4.8634,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;6.6758,2.567,0;6.6768,1.9239,0;4.3211,3.2837,0;4.8786,3.6045,0;6.2611,1.2042,0;5.706,.8816,0;3.904,1.9218,0;3.9059,2.5638,0;6.2605,3.2809,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;2.8483,-.7881,0;
Duplicates	CHEMBL5193898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193898.sdf