CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197243_s0_p0 (2540102)

Formula C₂₁H₂₅N₃O₂S

MW 383.51

InChIKey QRGQPFQPMURFTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.9684

PSA 69.82

MR 113.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.43535

PM7_Total_Energy_ev -4240.22193

PM7_Electronic_Energy_ev -35187.2294

PM7_Dipole_Debye 7.54609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 395.98

PM7_COSMO_Volue_cubic_ang 470.15

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.657099188925479

OPENEYE_Name (1~{R},2~{S})-~{N}-(azetidin-3-ylmethyl)-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropanamine

SMILES c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCC5CNC5

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CNC1)c1ccccc1

InChI 1/C21H25N3O2S/c25-27(26,18-4-2-1-3-5-18)24-9-8-17-10-16(6-7-21(17)24)19-11-20(19)23-14-15-12-22-13-15/h1-7,10,15,19-20,22-23H,8-9,11-14H2

InChI_3D 1S/C21H25N3O2S/c25-27(26,18-4-2-1-3-5-18)24-9-8-17-10-16(6-7-21(17)24)19-11-20(19)23-14-15-12-22-13-15/h1-7,10,15,19-20,22-23H,8-9,11-14H2/t19-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,6,7,4,5,13,15,8,14,16,17,21,19,9,10,12,18,20,11,22,24,23,25,26,27/E:(2,3)(4,5)(12,13)(25,26)/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;s10;;s13;;;s9s14;s16s17;s14s18;s19;s16s17;s11s15;s20s21;;;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s24;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-2.1565,-1.6437,0;3.2858,.5023,0;-4.4161,-5.4442,0;-3.0501,-5.8097,0;-1.5143,-.8772,0;-3.5504,-4.9439,0;-1.1699,-1.818,0;-2.0351,-4.0683,0;-3.9159,-6.3099,0;2.6938,1.3169,0;-1.1693,-3.568,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.5896,-1.3939,0;-2.3275,-2.1135,0;3.6573,.8369,0;3.6574,.1677,0;-4.6663,-5.0112,0;-4.849,-5.6943,0;-2.7999,-6.2426,0;-2.6172,-5.5595,0;-1.8361,-.4945,0;-3.8005,-4.511,0;-.6776,-1.7307,0;-1.785,-4.5013,0;-2.2853,-3.6354,0;-4.0451,-6.7929,0;-.7362,-3.8179,0;

Duplicates CHEMBL5197243_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197243_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197243_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197243_s0_p0.sdf

Formula	C₂₁H₂₅N₃O₂S
MW	383.51
InChIKey	QRGQPFQPMURFTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.9684
PSA	69.82
MR	113.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.43535
PM7_Total_Energy_ev	-4240.22193
PM7_Electronic_Energy_ev	-35187.2294
PM7_Dipole_Debye	7.54609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	395.98
PM7_COSMO_Volue_cubic_ang	470.15
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.657099188925479
OPENEYE_Name	(1~{R},2~{S})-~{N}-(azetidin-3-ylmethyl)-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]cyclopropanamine
SMILES	c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCC5CNC5
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CNC1)c1ccccc1
InChI	1/C21H25N3O2S/c25-27(26,18-4-2-1-3-5-18)24-9-8-17-10-16(6-7-21(17)24)19-11-20(19)23-14-15-12-22-13-15/h1-7,10,15,19-20,22-23H,8-9,11-14H2
InChI_3D	1S/C21H25N3O2S/c25-27(26,18-4-2-1-3-5-18)24-9-8-17-10-16(6-7-21(17)24)19-11-20(19)23-14-15-12-22-13-15/h1-7,10,15,19-20,22-23H,8-9,11-14H2/t19-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,6,7,4,5,13,15,8,14,16,17,21,19,9,10,12,18,20,11,22,24,23,25,26,27/E:(2,3)(4,5)(12,13)(25,26)/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;s10;;s13;;;s9s14;s16s17;s14s18;s19;s16s17;s11s15;s20s21;;;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s24;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;0,1.0058,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-2.1565,-1.6437,0;3.2858,.5023,0;-4.4161,-5.4442,0;-3.0501,-5.8097,0;-1.5143,-.8772,0;-3.5504,-4.9439,0;-1.1699,-1.818,0;-2.0351,-4.0683,0;-3.9159,-6.3099,0;2.6938,1.3169,0;-1.1693,-3.568,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.5896,-1.3939,0;-2.3275,-2.1135,0;3.6573,.8369,0;3.6574,.1677,0;-4.6663,-5.0112,0;-4.849,-5.6943,0;-2.7999,-6.2426,0;-2.6172,-5.5595,0;-1.8361,-.4945,0;-3.8005,-4.511,0;-.6776,-1.7307,0;-1.785,-4.5013,0;-2.2853,-3.6354,0;-4.0451,-6.7929,0;-.7362,-3.8179,0;
Duplicates	CHEMBL5197243_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197243_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197243_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197243_s0_p0.sdf