CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197075_p7 (2539924)

Formula C₁₉H₂₃N₄O₃S

MW 387.48

InChIKey OPHVXVMXQQZEKA-QZXTVCSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 3.4642

PSA 96.9

MR 108.205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.05317

PM7_Total_Energy_ev -4443.93967

PM7_Electronic_Energy_ev -35749.42512

PM7_Dipole_Debye 19.26231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.876

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 387.13

PM7_COSMO_Volue_cubic_ang 445.96

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 10.876

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -7.3955

PM7_Electronigativity_ev 7.3955

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 7.857121139204137

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

SMILES c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCC[NH+]4CCOCC4

Canonical_SMILES O=S(=O)(c1ccc(cc1)c1ccnc2c1cc[nH]2)NCC[NH+]1CCOCC1

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)/p+1/fC19H23N4O3S/h21,23H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.7554,8.1618,0;4.4558,6.4529,0;5.7455,7.9883,0;5.4459,6.2793,0;2.6001,6.5183,0;1.734,6.0183,0;.868,-1.5037,0;2.6938,-1.3184,0;4.1156,7.3933,0;.868,5.5183,0;-.132,4.5183,0;1.868,4.5183,0;6.0958,7.0461,0;.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;4.3217,8.4106,0;4.9255,8.632,0;4.4558,5.9529,0;3.9633,6.3666,0;5.7441,8.4883,0;6.2375,8.0775,0;5.8782,6.028,0;5.2744,5.8096,0;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;3.7935,7.7757,0;

Duplicates CHEMBL5197075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p7.sdf

Formula	C₁₉H₂₃N₄O₃S
MW	387.48
InChIKey	OPHVXVMXQQZEKA-QZXTVCSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	3.4642
PSA	96.9
MR	108.205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.05317
PM7_Total_Energy_ev	-4443.93967
PM7_Electronic_Energy_ev	-35749.42512
PM7_Dipole_Debye	19.26231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.876
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	387.13
PM7_COSMO_Volue_cubic_ang	445.96
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	10.876
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-7.3955
PM7_Electronigativity_ev	7.3955
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	7.857121139204137
OPENEYE_Name	~{N}-(2-morpholin-4-ium-4-ylethyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCC[NH+]4CCOCC4
Canonical_SMILES	O=S(=O)(c1ccc(cc1)c1ccnc2c1cc[nH]2)NCC[NH+]1CCOCC1
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)/p+1/fC19H23N4O3S/h21,23H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.7554,8.1618,0;4.4558,6.4529,0;5.7455,7.9883,0;5.4459,6.2793,0;2.6001,6.5183,0;1.734,6.0183,0;.868,-1.5037,0;2.6938,-1.3184,0;4.1156,7.3933,0;.868,5.5183,0;-.132,4.5183,0;1.868,4.5183,0;6.0958,7.0461,0;.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;4.3217,8.4106,0;4.9255,8.632,0;4.4558,5.9529,0;3.9633,6.3666,0;5.7441,8.4883,0;6.2375,8.0775,0;5.8782,6.028,0;5.2744,5.8096,0;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;3.7935,7.7757,0;
Duplicates	CHEMBL5197075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197075_p7.sdf