CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185566_p7 (2527362)

Formula C₂₆H₃₄N₅O₃S

MW 496.65

InChIKey GKMSRGRQESBIQF-OYWAPYSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.9842

PSA 99.19

MR 150.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.38925

PM7_Total_Energy_ev -5638.77076

PM7_Electronic_Energy_ev -50571.4534

PM7_Dipole_Debye 46.80721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 509.17

PM7_COSMO_Volue_cubic_ang 589.84

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 6.92

PM7_Global_Hardness_ev 3.46

PM7_Global_Softness_ev 0.28901734104046245

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.865

PM7_Electrophilicity_ev 7.736775867052023

OPENEYE_Name [4-(4-ethylpiperazin-4-ium-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)N5CC[NH+](CC5)CC)S(=O)(=O)C

Canonical_SMILES CC[N@@H+]1CCN(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)/p+1/fC26H34N5O3S/h28-29H/q+1

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)/p+1

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;4.7908,3.1123,0;6.2934,2.2449,0;4.2883,2.2417,0;5.7909,1.3743,0;8.1996,3.0655,0;7.6046,4.6951,0;9.1437,3.4103,0;8.5487,5.0398,0;5.7908,3.1094,0;11.9063,3.4562,0;-4.3464,3.4984,0;10.9669,3.7991,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;7.4347,3.7097,0;9.323,4.3991,0;4.7859,-.3637,0;-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;4.8786,3.6045,0;4.3211,3.2837,0;6.6768,1.9239,0;6.6758,2.567,0;3.9059,2.5638,0;3.904,1.9218,0;5.706,.8816,0;6.2611,1.2042,0;7.8163,2.7445,0;8.4497,2.6325,0;7.5168,5.1873,0;7.1046,4.6937,0;9.2301,2.9178,0;9.6437,3.4089,0;8.9302,5.3631,0;8.2975,5.4721,0;5.7045,3.6019,0;11.7348,2.9865,0;12.376,3.2848,0;12.0777,3.9259,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;11.1383,4.2688,0;10.7954,3.3294,0;2.8483,-.7881,0;9.5717,4.8329,0;

Duplicates CHEMBL5185566_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p7.sdf

Formula	C₂₆H₃₄N₅O₃S
MW	496.65
InChIKey	GKMSRGRQESBIQF-OYWAPYSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.9842
PSA	99.19
MR	150.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.38925
PM7_Total_Energy_ev	-5638.77076
PM7_Electronic_Energy_ev	-50571.4534
PM7_Dipole_Debye	46.80721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	509.17
PM7_COSMO_Volue_cubic_ang	589.84
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	6.92
PM7_Global_Hardness_ev	3.46
PM7_Global_Softness_ev	0.28901734104046245
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.865
PM7_Electrophilicity_ev	7.736775867052023
OPENEYE_Name	[4-(4-ethylpiperazin-4-ium-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)N5CC[NH+](CC5)CC)S(=O)(=O)C
Canonical_SMILES	CC[N@@H+]1CCN(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)/p+1/fC26H34N5O3S/h28-29H/q+1
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)/p+1
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;4.7908,3.1123,0;6.2934,2.2449,0;4.2883,2.2417,0;5.7909,1.3743,0;8.1996,3.0655,0;7.6046,4.6951,0;9.1437,3.4103,0;8.5487,5.0398,0;5.7908,3.1094,0;11.9063,3.4562,0;-4.3464,3.4984,0;10.9669,3.7991,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;7.4347,3.7097,0;9.323,4.3991,0;4.7859,-.3637,0;-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;4.8786,3.6045,0;4.3211,3.2837,0;6.6768,1.9239,0;6.6758,2.567,0;3.9059,2.5638,0;3.904,1.9218,0;5.706,.8816,0;6.2611,1.2042,0;7.8163,2.7445,0;8.4497,2.6325,0;7.5168,5.1873,0;7.1046,4.6937,0;9.2301,2.9178,0;9.6437,3.4089,0;8.9302,5.3631,0;8.2975,5.4721,0;5.7045,3.6019,0;11.7348,2.9865,0;12.376,3.2848,0;12.0777,3.9259,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;11.1383,4.2688,0;10.7954,3.3294,0;2.8483,-.7881,0;9.5717,4.8329,0;
Duplicates	CHEMBL5185566_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185566_p7.sdf