CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111922_p0_t1 (13024)

Formula C₁₉H₂₉N₄O₂S

MW 377.52

InChIKey JRGQURVZDDDHRO-XWJKKJTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.0088

PSA 78.88

MR 112.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.79665

PM7_Total_Energy_ev -4230.47001

PM7_Electronic_Energy_ev -36295.60552

PM7_Dipole_Debye 18.207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.202

PM7_LUMO_Energy_ev -3.582

PM7_COSMO_Area_square_ang 387.06

PM7_COSMO_Volue_cubic_ang 460.11

PM7_Electron_Affinity_ev 3.582

PM7_Ionization_Energy_ev 11.202

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -7.392

PM7_Electronigativity_ev 7.392

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 7.170822047244094

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

SMILES c1cc(cc2c1cn[nH]2)S(=O)(=O)N3CCCC3CC[NH+]4CCC(CC4)C

Canonical_SMILES C[C@@H]1CC[N@H+](CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]nc2

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)/p+1/fC19H29N4O2S/h21-22H/q+1

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)/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,8,9,1,2,10,11,18,12,13,14,19,3,4,15,5,16,7,6,20,21,23,22,24,25,26/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s3d5;s2d3;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;d4;s6s20;s12s16;s13s14s19;;;s7s22d24d25;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;s23;/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;-3.4728,3.5774,0;-3.9723,2.7094,0;-4.8821,-1.995,0;-6.5138,-1.4053,0;-2.4949,3.3683,0;-4.5404,-1.0496,0;-6.1722,-.4599,0;-5.867,-2.168,0;-3.3029,1.9643,0;-7.3797,-3.0479,0;-2.8026,1.0985,0;-3.6685,.5982,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3856,2.3739,0;-5.1838,-.2773,0;-1.365,.6358,0;-.37,2.3708,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-3.9296,3.7805,0;-3.3181,4.0528,0;-4.307,2.3379,0;-4.377,3.003,0;-4.8819,-2.495,0;-4.3896,-2.0811,0;-6.9476,-1.1567,0;-6.8336,-1.7897,0;-2.4431,3.8656,0;-1.9949,3.3697,0;-4.1074,-1.2995,0;-4.2184,-.6671,0;-6.1753,.0401,0;-6.6649,-.3752,0;-5.6954,-2.6376,0;-3.7075,1.6706,0;-7.6311,-2.6157,0;-7.1283,-3.4801,0;-7.8119,-3.2993,0;-2.3697,1.3486,0;-2.5525,.6655,0;-3.4183,.1653,0;-3.9186,1.0311,0;2.8483,1.7923,0;-5.3568,.1918,0;

Duplicates CHEMBL111922_p0_t1;CHEMBL111922_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t1.sdf

Formula	C₁₉H₂₉N₄O₂S
MW	377.52
InChIKey	JRGQURVZDDDHRO-XWJKKJTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.0088
PSA	78.88
MR	112.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.79665
PM7_Total_Energy_ev	-4230.47001
PM7_Electronic_Energy_ev	-36295.60552
PM7_Dipole_Debye	18.207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.202
PM7_LUMO_Energy_ev	-3.582
PM7_COSMO_Area_square_ang	387.06
PM7_COSMO_Volue_cubic_ang	460.11
PM7_Electron_Affinity_ev	3.582
PM7_Ionization_Energy_ev	11.202
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-7.392
PM7_Electronigativity_ev	7.392
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	7.170822047244094
OPENEYE_Name	6-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1~{H}-indazole
SMILES	c1cc(cc2c1cn[nH]2)S(=O)(=O)N3CCCC3CC[NH+]4CCC(CC4)C
Canonical_SMILES	C[C@@H]1CC[N@H+](CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]nc2
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)/p+1/fC19H29N4O2S/h21-22H/q+1
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)/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,8,9,1,2,10,11,18,12,13,14,19,3,4,15,5,16,7,6,20,21,23,22,24,25,26/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s3d5;s2d3;;s8;;;s8;s10;s11;s10s11;s9;s15;s16;s18;d4;s6s20;s12s16;s13s14s19;;;s7s22d24d25;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;s23;/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;-3.4728,3.5774,0;-3.9723,2.7094,0;-4.8821,-1.995,0;-6.5138,-1.4053,0;-2.4949,3.3683,0;-4.5404,-1.0496,0;-6.1722,-.4599,0;-5.867,-2.168,0;-3.3029,1.9643,0;-7.3797,-3.0479,0;-2.8026,1.0985,0;-3.6685,.5982,0;3.2858,.5022,0;2.6938,1.3168,0;-2.3856,2.3739,0;-5.1838,-.2773,0;-1.365,.6358,0;-.37,2.3708,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-3.9296,3.7805,0;-3.3181,4.0528,0;-4.307,2.3379,0;-4.377,3.003,0;-4.8819,-2.495,0;-4.3896,-2.0811,0;-6.9476,-1.1567,0;-6.8336,-1.7897,0;-2.4431,3.8656,0;-1.9949,3.3697,0;-4.1074,-1.2995,0;-4.2184,-.6671,0;-6.1753,.0401,0;-6.6649,-.3752,0;-5.6954,-2.6376,0;-3.7075,1.6706,0;-7.6311,-2.6157,0;-7.1283,-3.4801,0;-7.8119,-3.2993,0;-2.3697,1.3486,0;-2.5525,.6655,0;-3.4183,.1653,0;-3.9186,1.0311,0;2.8483,1.7923,0;-5.3568,.1918,0;
Duplicates	CHEMBL111922_p0_t1;CHEMBL111922_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p0_t1.sdf