CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185566_p0 (2527361)

Formula C₂₆H₃₃N₅O₃S

MW 495.64

InChIKey GKMSRGRQESBIQF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.77

PSA 97.99

MR 149.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.11391

PM7_Total_Energy_ev -5631.50155

PM7_Electronic_Energy_ev -50022.26291

PM7_Dipole_Debye 8.68938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 507.44

PM7_COSMO_Volue_cubic_ang 585.27

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.1703527737799293

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

SMILES c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)N4CCC(CC4)N5CCN(CC5)CC)S(=O)(=O)C

Canonical_SMILES CCN1CCN(CC1)C1CCN(CC1)C(=O)c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C

InChI 1/C26H33N5O3S/c1-3-29-12-14-30(15-13-29)22-8-10-31(11-9-22)26(32)24-17-20-16-21(18-27-25(20)28-24)19-4-6-23(7-5-19)35(2,33)34/h4-7,16-18,22H,3,8-15H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H33N5O3S/c1-3-29-12-14-30(15-13-29)22-8-10-31(11-9-22)26(32)24-17-20-16-21(18-27-25(20)28-24)19-4-6-23(7-5-19)35(2,33)34/h4-7,16-18,22H,3,8-15H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:24,25,26,1,2,3,4,15,16,17,18,21,22,19,20,5,6,7,9,8,10,23,11,12,13,14,27,28,31,30,29,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:35.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7s9;s3d4;d6;s8;s12;;;s15;s16;;;s19;s20;s15s16;;;s24;s7d13;s12s13;s14s17s18;s19s20s23;s21s22s26;d14;;;s11s25d33d34;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-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;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;6.2936,-1.2401,0;4.7911,-2.1077,0;5.791,-.3696,0;4.2885,-1.2372,0;6.2575,-4.4683,0;4.5488,-4.1688,0;6.084,-5.4583,0;4.3752,-5.1589,0;5.7912,-2.1047,0;4.7967,-7.7784,0;-4.3464,3.4984,0;4.9694,-6.7935,0;.868,-.4979,0;2.6938,-.3126,0;4.7859,-.3637,0;5.489,-3.8285,0;5.142,-5.8085,0;4.7857,1.3683,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;6.676,-1.5622,0;6.6769,-.9191,0;4.3215,-2.2792,0;4.8789,-2.5999,0;6.2611,-.1995,0;5.7061,.1231,0;3.9042,-.9173,0;3.9061,-1.5594,0;6.5063,-4.0346,0;6.7277,-4.6384,0;4.0488,-4.1689,0;4.4623,-3.6764,0;6.584,-5.4569,0;6.1732,-5.9503,0;4.124,-5.5912,0;3.9055,-4.9874,0;6.2608,-2.2762,0;5.2892,-7.8648,0;4.3042,-7.6921,0;4.7104,-8.2709,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;4.4769,-6.7071,0;5.4619,-6.8798,0;2.8483,-.7881,0;

Duplicates CHEMBL5185566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p0.sdf

Formula	C₂₆H₃₃N₅O₃S
MW	495.64
InChIKey	GKMSRGRQESBIQF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.77
PSA	97.99
MR	149.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.11391
PM7_Total_Energy_ev	-5631.50155
PM7_Electronic_Energy_ev	-50022.26291
PM7_Dipole_Debye	8.68938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	507.44
PM7_COSMO_Volue_cubic_ang	585.27
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.1703527737799293
OPENEYE_Name	[4-(4-ethylpiperazin-1-yl)-1-piperidyl]-[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILES	c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)N4CCC(CC4)N5CCN(CC5)CC)S(=O)(=O)C
Canonical_SMILES	CCN1CCN(CC1)C1CCN(CC1)C(=O)c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C
InChI	1/C26H33N5O3S/c1-3-29-12-14-30(15-13-29)22-8-10-31(11-9-22)26(32)24-17-20-16-21(18-27-25(20)28-24)19-4-6-23(7-5-19)35(2,33)34/h4-7,16-18,22H,3,8-15H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H33N5O3S/c1-3-29-12-14-30(15-13-29)22-8-10-31(11-9-22)26(32)24-17-20-16-21(18-27-25(20)28-24)19-4-6-23(7-5-19)35(2,33)34/h4-7,16-18,22H,3,8-15H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:24,25,26,1,2,3,4,15,16,17,18,21,22,19,20,5,6,7,9,8,10,23,11,12,13,14,27,28,31,30,29,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:35.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7s9;s3d4;d6;s8;s12;;;s15;s16;;;s19;s20;s15s16;;;s24;s7d13;s12s13;s14s17s18;s19s20s23;s21s22s26;d14;;;s11s25d33d34;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-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;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;6.2936,-1.2401,0;4.7911,-2.1077,0;5.791,-.3696,0;4.2885,-1.2372,0;6.2575,-4.4683,0;4.5488,-4.1688,0;6.084,-5.4583,0;4.3752,-5.1589,0;5.7912,-2.1047,0;4.7967,-7.7784,0;-4.3464,3.4984,0;4.9694,-6.7935,0;.868,-.4979,0;2.6938,-.3126,0;4.7859,-.3637,0;5.489,-3.8285,0;5.142,-5.8085,0;4.7857,1.3683,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;6.676,-1.5622,0;6.6769,-.9191,0;4.3215,-2.2792,0;4.8789,-2.5999,0;6.2611,-.1995,0;5.7061,.1231,0;3.9042,-.9173,0;3.9061,-1.5594,0;6.5063,-4.0346,0;6.7277,-4.6384,0;4.0488,-4.1689,0;4.4623,-3.6764,0;6.584,-5.4569,0;6.1732,-5.9503,0;4.124,-5.5912,0;3.9055,-4.9874,0;6.2608,-2.2762,0;5.2892,-7.8648,0;4.3042,-7.6921,0;4.7104,-8.2709,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;4.4769,-6.7071,0;5.4619,-6.8798,0;2.8483,-.7881,0;
Duplicates	CHEMBL5185566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p0.sdf