CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111922_p7_t0 (13025)

Formula C₁₉H₂₉N₄O₂S

MW 377.52

InChIKey JRGQURVZDDDHRO-AVXJXYGKNA-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 101.50126

PM7_Total_Energy_ev -4230.6522

PM7_Electronic_Energy_ev -38368.50473

PM7_Dipole_Debye 8.19809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.363

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 362.29

PM7_COSMO_Volue_cubic_ang 456.14

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 11.363

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -7.4175

PM7_Electronigativity_ev 7.4175

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 6.972412400202763

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

SMILES c1cc(cc2c1c[nH]n2)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)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)/p+1/fC19H29N4O2S/h20,22H/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:17,8,9,1,2,10,11,18,12,13,14,19,3,4,15,5,16,7,6,21,20,22,23,24,25,26/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:55cCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-3.3228,2.3313,0;-2.8259,3.2008,0;-2.9735,8.2339,0;-1.543,9.2158,0;-2.6485,1.593,0;-2.4046,7.4051,0;-.9742,8.387,0;-2.5398,9.135,0;-1.8448,2.9993,0;-2.3727,10.877,0;-1.6726,4.7408,0;-1.5742,5.736,0;2.6938,1.3168,0;3.2858,.5022,0;-1.4021,7.4775,0;-1.735,2.0008,0;-.37,2.3708,0;-1.365,.6358,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-3.7288,2.623,0;-3.655,1.9577,0;-2.6742,3.6773,0;-3.2837,3.4018,0;-3.3798,8.5252,0;-3.3306,7.884,0;-1.0881,9.4233,0;-1.6689,9.6997,0;-3.0515,1.297,0;-2.3971,1.1607,0;-2.8601,7.1989,0;-2.2816,6.9205,0;-.5661,8.098,0;-.618,8.738,0;-3.0214,9.2693,0;-1.3448,3.0021,0;-1.875,10.8293,0;-2.8705,10.9247,0;-2.325,11.3747,0;-1.175,4.6916,0;-2.1702,4.79,0;-1.0767,5.6868,0;-2.0718,5.7852,0;3.7858,.5022,0;-.9201,7.3445,0;

Duplicates CHEMBL111922_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p7_t0.sdf

Formula	C₁₉H₂₉N₄O₂S
MW	377.52
InChIKey	JRGQURVZDDDHRO-AVXJXYGKNA-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	101.50126
PM7_Total_Energy_ev	-4230.6522
PM7_Electronic_Energy_ev	-38368.50473
PM7_Dipole_Debye	8.19809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.363
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	362.29
PM7_COSMO_Volue_cubic_ang	456.14
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	11.363
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-7.4175
PM7_Electronigativity_ev	7.4175
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	6.972412400202763
OPENEYE_Name	6-[(1~{S},2~{R})-2-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-2~{H}-indazole
SMILES	c1cc(cc2c1c[nH]n2)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)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)/p+1/fC19H29N4O2S/h20,22H/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:17,8,9,1,2,10,11,18,12,13,14,19,3,4,15,5,16,7,6,21,20,22,23,24,25,26/E:(6,7)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:55cCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-3.3228,2.3313,0;-2.8259,3.2008,0;-2.9735,8.2339,0;-1.543,9.2158,0;-2.6485,1.593,0;-2.4046,7.4051,0;-.9742,8.387,0;-2.5398,9.135,0;-1.8448,2.9993,0;-2.3727,10.877,0;-1.6726,4.7408,0;-1.5742,5.736,0;2.6938,1.3168,0;3.2858,.5022,0;-1.4021,7.4775,0;-1.735,2.0008,0;-.37,2.3708,0;-1.365,.6358,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-3.7288,2.623,0;-3.655,1.9577,0;-2.6742,3.6773,0;-3.2837,3.4018,0;-3.3798,8.5252,0;-3.3306,7.884,0;-1.0881,9.4233,0;-1.6689,9.6997,0;-3.0515,1.297,0;-2.3971,1.1607,0;-2.8601,7.1989,0;-2.2816,6.9205,0;-.5661,8.098,0;-.618,8.738,0;-3.0214,9.2693,0;-1.3448,3.0021,0;-1.875,10.8293,0;-2.8705,10.9247,0;-2.325,11.3747,0;-1.175,4.6916,0;-2.1702,4.79,0;-1.0767,5.6868,0;-2.0718,5.7852,0;3.7858,.5022,0;-.9201,7.3445,0;
Duplicates	CHEMBL111922_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111922_p7_t0.sdf