CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197075_p0 (2539923)

Formula C₁₉H₂₂N₄O₃S

MW 386.47

InChIKey OPHVXVMXQQZEKA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 3.25

PSA 95.7

MR 107.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.64287

PM7_Total_Energy_ev -4436.61448

PM7_Electronic_Energy_ev -35033.43234

PM7_Dipole_Debye 5.45125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 390.13

PM7_COSMO_Volue_cubic_ang 445.02

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.217734365382248

OPENEYE_Name ~{N}-(2-morpholinoethyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

SMILES c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCCN4CCOCC4

Canonical_SMILES O=S(=O)(c1ccc(cc1)c1ccnc2c1cc[nH]2)NCCN1CCOCC1

InChI 1/C19H22N4O3S/c24-27(25,22-9-10-23-11-13-26-14-12-23)16-3-1-15(2-4-16)17-5-7-20-19-18(17)6-8-21-19/h1-8,22H,9-14H2,(H,20,21)/f/h21H

InChI_3D 1S/C19H22N4O3S/c24-27(25,22-9-10-23-11-13-26-14-12-23)16-3-1-15(2-4-16)17-5-7-20-19-18(17)6-8-21-19/h1-8,22H,9-14H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,18,14,15,16,17,10,12,11,9,13,20,21,23,22,24,25,26,27/E:(1,2)(3,4)(11,12)(13,14)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s6;s1d2;s5d9s10;s3d4;s9;;;s14;s15;;s18;s7d13;s8s13;s14s15s18;s19;;;s16s17;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s23;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.868,3.5183,0;1.736,-1.0071,0;3.4632,8.0183,0;4.3307,6.5158,0;4.3337,8.5209,0;5.2012,7.0184,0;2.6001,6.5183,0;1.734,6.0183,0;.868,-1.5037,0;2.6938,-1.3184,0;3.4661,7.0183,0;.868,5.5183,0;-.132,4.5183,0;1.868,4.5183,0;5.2071,8.0235,0;.868,4.5183,0;-.4321,1.7548,0;2.1682,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.9709,7.9305,0;3.2917,8.488,0;4.6517,6.1324,0;4.0085,6.1334,0;4.0116,8.9033,0;4.6536,8.9052,0;5.6939,7.1033,0;5.3713,6.5482,0;2.3501,6.9513,0;2.8501,6.0853,0;1.984,5.5853,0;1.484,6.4513,0;2.8483,-1.7939,0;.435,5.7683,0;

Duplicates CHEMBL5197075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p0.sdf

Formula	C₁₉H₂₂N₄O₃S
MW	386.47
InChIKey	OPHVXVMXQQZEKA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	3.25
PSA	95.7
MR	107.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.64287
PM7_Total_Energy_ev	-4436.61448
PM7_Electronic_Energy_ev	-35033.43234
PM7_Dipole_Debye	5.45125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	390.13
PM7_COSMO_Volue_cubic_ang	445.02
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.217734365382248
OPENEYE_Name	~{N}-(2-morpholinoethyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCCN4CCOCC4
Canonical_SMILES	O=S(=O)(c1ccc(cc1)c1ccnc2c1cc[nH]2)NCCN1CCOCC1
InChI	1/C19H22N4O3S/c24-27(25,22-9-10-23-11-13-26-14-12-23)16-3-1-15(2-4-16)17-5-7-20-19-18(17)6-8-21-19/h1-8,22H,9-14H2,(H,20,21)/f/h21H
InChI_3D	1S/C19H22N4O3S/c24-27(25,22-9-10-23-11-13-26-14-12-23)16-3-1-15(2-4-16)17-5-7-20-19-18(17)6-8-21-19/h1-8,22H,9-14H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,18,14,15,16,17,10,12,11,9,13,20,21,23,22,24,25,26,27/E:(1,2)(3,4)(11,12)(13,14)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s6;s1d2;s5d9s10;s3d4;s9;;;s14;s15;;s18;s7d13;s8s13;s14s15s18;s19;;;s16s17;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s23;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.868,3.5183,0;1.736,-1.0071,0;3.4632,8.0183,0;4.3307,6.5158,0;4.3337,8.5209,0;5.2012,7.0184,0;2.6001,6.5183,0;1.734,6.0183,0;.868,-1.5037,0;2.6938,-1.3184,0;3.4661,7.0183,0;.868,5.5183,0;-.132,4.5183,0;1.868,4.5183,0;5.2071,8.0235,0;.868,4.5183,0;-.4321,1.7548,0;2.1682,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.9709,7.9305,0;3.2917,8.488,0;4.6517,6.1324,0;4.0085,6.1334,0;4.0116,8.9033,0;4.6536,8.9052,0;5.6939,7.1033,0;5.3713,6.5482,0;2.3501,6.9513,0;2.8501,6.0853,0;1.984,5.5853,0;1.484,6.4513,0;2.8483,-1.7939,0;.435,5.7683,0;
Duplicates	CHEMBL5197075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p0.sdf