CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194745_s0_p7 (2537377)

Formula C₂₃H₃₇N₃O₂S

MW 419.62

InChIKey QGUPEQLFTNNQQK-IVFFALAGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.8193

PSA 78.98

MR 128.254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.36398

PM7_Total_Energy_ev -4634.62513

PM7_Electronic_Energy_ev -41965.54342

PM7_Dipole_Debye 59.56764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.715

PM7_LUMO_Energy_ev -6.675

PM7_COSMO_Area_square_ang 447.92

PM7_COSMO_Volue_cubic_ang 525.99

PM7_Electron_Affinity_ev 6.675

PM7_Ionization_Energy_ev 12.715

PM7_Energy_Gap_ev 6.04

PM7_Global_Hardness_ev 3.02

PM7_Global_Softness_ev 0.33112582781456956

PM7_Chemical_Potential_ev -9.695

PM7_Electronigativity_ev 9.695

PM7_Back_Donation_Energy_ev -0.755

PM7_Electrophilicity_ev 15.561759105960265

OPENEYE_Name [(1~{R},2~{S})-2-[(1~{S})-1-cyclohexylsulfonylindolin-5-yl]cyclopropyl]-(piperidin-1-ium-4-ylmethyl)ammonium

SMILES c1cc2c(cc1C3CC3[NH2+]CC4CC[NH2+]CC4)CCN2S(=O)(=O)C5CCCCC5

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1)C1CCCCC1

InChI 1/C23H35N3O2S/c27-29(28,20-4-2-1-3-5-20)26-13-10-19-14-18(6-7-23(19)26)21-15-22(21)25-16-17-8-11-24-12-9-17/h6-7,14,17,20-22,24-25H,1-5,8-13,15-16H2/p+2/fC23H37N3O2S/h24-25H/q+2

InChI_3D 1S/C23H35N3O2S/c27-29(28,20-4-2-1-3-5-20)26-13-10-19-14-18(6-7-23(19)26)21-15-22(21)25-16-17-8-11-24-12-9-17/h6-7,14,17,20-22,24-25H,1-5,8-13,15-16H2/p+2/t21-,22+/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,1,2,13,14,7,17,18,16,3,15,23,20,4,5,22,19,21,6,24,26,25,27,28,29/E:(2,3)(4,5)(8,9)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s5;;s8;s8;s9;s10;;;;s7;s13;s14;s4s15;s13s14;s15s19;s11s12;s20;s17s18;s6s16;s21s23;;;s22s25d27d28;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s26;s24;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;5.2506,4.9943,0;5.2864,3.9949,0;4.3699,5.4681,0;4.4329,3.4639,0;3.5164,4.9371,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;3.5436,3.9323,0;-4.5442,1.2586,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;5.4065,5.4694,0;5.7456,4.9243,0;5.7755,4.0989,0;5.4733,3.5312,0;4.0364,5.8406,0;4.6792,5.8609,0;4.7675,3.0924,0;4.1259,3.0693,0;3.0267,4.836,0;3.3309,5.4014,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;3.0487,4.0038,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;

Duplicates CHEMBL5194745_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p7.sdf

Formula	C₂₃H₃₇N₃O₂S
MW	419.62
InChIKey	QGUPEQLFTNNQQK-IVFFALAGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.8193
PSA	78.98
MR	128.254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.36398
PM7_Total_Energy_ev	-4634.62513
PM7_Electronic_Energy_ev	-41965.54342
PM7_Dipole_Debye	59.56764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.715
PM7_LUMO_Energy_ev	-6.675
PM7_COSMO_Area_square_ang	447.92
PM7_COSMO_Volue_cubic_ang	525.99
PM7_Electron_Affinity_ev	6.675
PM7_Ionization_Energy_ev	12.715
PM7_Energy_Gap_ev	6.04
PM7_Global_Hardness_ev	3.02
PM7_Global_Softness_ev	0.33112582781456956
PM7_Chemical_Potential_ev	-9.695
PM7_Electronigativity_ev	9.695
PM7_Back_Donation_Energy_ev	-0.755
PM7_Electrophilicity_ev	15.561759105960265
OPENEYE_Name	[(1~{R},2~{S})-2-[(1~{S})-1-cyclohexylsulfonylindolin-5-yl]cyclopropyl]-(piperidin-1-ium-4-ylmethyl)ammonium
SMILES	c1cc2c(cc1C3CC3[NH2+]CC4CC[NH2+]CC4)CCN2S(=O)(=O)C5CCCCC5
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1)C1CCCCC1
InChI	1/C23H35N3O2S/c27-29(28,20-4-2-1-3-5-20)26-13-10-19-14-18(6-7-23(19)26)21-15-22(21)25-16-17-8-11-24-12-9-17/h6-7,14,17,20-22,24-25H,1-5,8-13,15-16H2/p+2/fC23H37N3O2S/h24-25H/q+2
InChI_3D	1S/C23H35N3O2S/c27-29(28,20-4-2-1-3-5-20)26-13-10-19-14-18(6-7-23(19)26)21-15-22(21)25-16-17-8-11-24-12-9-17/h6-7,14,17,20-22,24-25H,1-5,8-13,15-16H2/p+2/t21-,22+/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,1,2,13,14,7,17,18,16,3,15,23,20,4,5,22,19,21,6,24,26,25,27,28,29/E:(2,3)(4,5)(8,9)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s5;;s8;s8;s9;s10;;;;s7;s13;s14;s4s15;s13s14;s15s19;s11s12;s20;s17s18;s6s16;s21s23;;;s22s25d27d28;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s26;s24;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;5.2506,4.9943,0;5.2864,3.9949,0;4.3699,5.4681,0;4.4329,3.4639,0;3.5164,4.9371,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;3.5436,3.9323,0;-4.5442,1.2586,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;5.4065,5.4694,0;5.7456,4.9243,0;5.7755,4.0989,0;5.4733,3.5312,0;4.0364,5.8406,0;4.6792,5.8609,0;4.7675,3.0924,0;4.1259,3.0693,0;3.0267,4.836,0;3.3309,5.4014,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;3.0487,4.0038,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;
Duplicates	CHEMBL5194745_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p7.sdf