CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111922_p0_t0 (13023)

Formula C₁₉H₂₈N₄O₂S

MW 376.52

InChIKey JRGQURVZDDDHRO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7946

PSA 77.68

MR 111.459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.34574

PM7_Total_Energy_ev -4222.53416

PM7_Electronic_Energy_ev -37462.91808

PM7_Dipole_Debye 7.79434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 368.28

PM7_COSMO_Volue_cubic_ang 459.66

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.064341259976449

OPENEYE_Name 6-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonyl-2~{H}-indazole

SMILES c1cc(cc2c1c[nH]n2)S(=O)(=O)N3CCCC3CCN4CCC(CC4)C

Canonical_SMILES C[C@@H]1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n[nH]c2

InChI 1/C19H28N4O2S/c1-15-6-10-22(11-7-15)12-8-17-3-2-9-23(17)26(24,25)18-5-4-16-14-20-21-19(16)13-18/h4-5,13-15,17H,2-3,6-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H28N4O2S/c1-15-6-10-22(11-7-15)12-8-17-3-2-9-23(17)26(24,25)18-5-4-16-14-20-21-19(16)13-18/h4-5,13-15,17H,2-3,6-12H2,1H3,(H,20,21)/t17-/m1/s1

AuxInfo 1/1/N:17,8,9,1,2,10,11,18,12,13,14,19,3,4,15,5,16,7,6,21,20,22,23,24,25,26/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:54cCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s3s5;s2d3;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;d6;s4s20;s13s14s19;s12s16;;;s7s23d24d25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.624,3.0775,0;-4.1271,3.9471,0;-2.2828,7.2632,0;-.5479,7.2728,0;-3.9497,2.3392,0;-2.2773,6.2581,0;-.5423,6.2676,0;-1.4181,7.7655,0;-3.146,3.7455,0;-.3019,9.1133,0;-1.396,3.7552,0;-1.4015,4.7552,0;2.6938,1.3168,0;3.2858,.5022,0;-1.407,5.7551,0;-3.0362,2.747,0;-1.0206,2.7439,0;-2.0156,1.0089,0;-1.5181,1.8764,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-5.03,3.3693,0;-4.9562,2.7039,0;-3.9755,4.4235,0;-4.5849,4.148,0;-2.4555,7.7325,0;-2.7749,7.1742,0;-.0549,7.1892,0;-.3804,7.7439,0;-4.3527,2.0432,0;-3.6984,1.9069,0;-2.77,6.3431,0;-2.4476,5.7879,0;-.3669,5.7994,0;-.0506,6.3581,0;-1.7412,8.1471,0;-3.0968,4.2431,0;.0832,8.7944,0;-.687,9.4322,0;.017,9.4984,0;-1.3933,3.2552,0;-.896,3.7579,0;-1.9015,4.7524,0;-.9015,4.7579,0;3.7858,.5022,0;

Duplicates CHEMBL111922_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t0.sdf

Formula	C₁₉H₂₈N₄O₂S
MW	376.52
InChIKey	JRGQURVZDDDHRO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7946
PSA	77.68
MR	111.459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.34574
PM7_Total_Energy_ev	-4222.53416
PM7_Electronic_Energy_ev	-37462.91808
PM7_Dipole_Debye	7.79434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	368.28
PM7_COSMO_Volue_cubic_ang	459.66
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.064341259976449
OPENEYE_Name	6-[(1~{S},2~{R})-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonyl-2~{H}-indazole
SMILES	c1cc(cc2c1c[nH]n2)S(=O)(=O)N3CCCC3CCN4CCC(CC4)C
Canonical_SMILES	C[C@@H]1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)n[nH]c2
InChI	1/C19H28N4O2S/c1-15-6-10-22(11-7-15)12-8-17-3-2-9-23(17)26(24,25)18-5-4-16-14-20-21-19(16)13-18/h4-5,13-15,17H,2-3,6-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H28N4O2S/c1-15-6-10-22(11-7-15)12-8-17-3-2-9-23(17)26(24,25)18-5-4-16-14-20-21-19(16)13-18/h4-5,13-15,17H,2-3,6-12H2,1H3,(H,20,21)/t17-/m1/s1
AuxInfo	1/1/N:17,8,9,1,2,10,11,18,12,13,14,19,3,4,15,5,16,7,6,21,20,22,23,24,25,26/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:54cCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s3s5;s2d3;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;d6;s4s20;s13s14s19;s12s16;;;s7s23d24d25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.624,3.0775,0;-4.1271,3.9471,0;-2.2828,7.2632,0;-.5479,7.2728,0;-3.9497,2.3392,0;-2.2773,6.2581,0;-.5423,6.2676,0;-1.4181,7.7655,0;-3.146,3.7455,0;-.3019,9.1133,0;-1.396,3.7552,0;-1.4015,4.7552,0;2.6938,1.3168,0;3.2858,.5022,0;-1.407,5.7551,0;-3.0362,2.747,0;-1.0206,2.7439,0;-2.0156,1.0089,0;-1.5181,1.8764,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-5.03,3.3693,0;-4.9562,2.7039,0;-3.9755,4.4235,0;-4.5849,4.148,0;-2.4555,7.7325,0;-2.7749,7.1742,0;-.0549,7.1892,0;-.3804,7.7439,0;-4.3527,2.0432,0;-3.6984,1.9069,0;-2.77,6.3431,0;-2.4476,5.7879,0;-.3669,5.7994,0;-.0506,6.3581,0;-1.7412,8.1471,0;-3.0968,4.2431,0;.0832,8.7944,0;-.687,9.4322,0;.017,9.4984,0;-1.3933,3.2552,0;-.896,3.7579,0;-1.9015,4.7524,0;-.9015,4.7579,0;3.7858,.5022,0;
Duplicates	CHEMBL111922_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t0.sdf