CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194745_s0_p0 (2537376)

Formula C₂₃H₃₅N₃O₂S

MW 417.61

InChIKey QGUPEQLFTNNQQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 68

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 3.46

logP 5.0222

PSA 69.82

MR 126.033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.16295

PM7_Total_Energy_ev -4623.00396

PM7_Electronic_Energy_ev -41292.89397

PM7_Dipole_Debye 2.58123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 443.76

PM7_COSMO_Volue_cubic_ang 521.82

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.138409463148317

OPENEYE_Name (1~{R},2~{S})-2-[(1~{S})-1-cyclohexylsulfonylindolin-5-yl]-~{N}-(4-piperidylmethyl)cyclopropanamine

SMILES c1cc2c(cc1C3CC3NCC4CCNCC4)CCN2S(=O)(=O)C5CCCCC5

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1)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

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/t21-,22+/m0/s1

AuxInfo 1/0/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)/CRV:29.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6901,4.0767,0;-4.0174,2.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3374,4.8457,0;-4.6647,3.7284,0;-1.5143,-.8772,0;-3.0334,3.1374,0;-2.1591,-.1104,0;3.5436,3.9323,0;-3.0289,1.3874,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;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;-2.2571,3.8265,0;-2.3689,4.4599,0;-4.4498,2.7083,0;-3.8448,2.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9043,5.0955,0;-3.5073,5.3159,0;-5.0991,3.976,0;-4.9848,3.3442,0;-1.3424,-1.3467,0;-2.5409,3.0509,0;-1.8384,.2732,0;3.0487,4.0038,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;

Duplicates CHEMBL5194745_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p0.sdf

Formula	C₂₃H₃₅N₃O₂S
MW	417.61
InChIKey	QGUPEQLFTNNQQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	68
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	3.46
logP	5.0222
PSA	69.82
MR	126.033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.16295
PM7_Total_Energy_ev	-4623.00396
PM7_Electronic_Energy_ev	-41292.89397
PM7_Dipole_Debye	2.58123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	443.76
PM7_COSMO_Volue_cubic_ang	521.82
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.138409463148317
OPENEYE_Name	(1~{R},2~{S})-2-[(1~{S})-1-cyclohexylsulfonylindolin-5-yl]-~{N}-(4-piperidylmethyl)cyclopropanamine
SMILES	c1cc2c(cc1C3CC3NCC4CCNCC4)CCN2S(=O)(=O)C5CCCCC5
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1)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
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/t21-,22+/m0/s1
AuxInfo	1/0/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)/CRV:29.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6901,4.0767,0;-4.0174,2.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3374,4.8457,0;-4.6647,3.7284,0;-1.5143,-.8772,0;-3.0334,3.1374,0;-2.1591,-.1104,0;3.5436,3.9323,0;-3.0289,1.3874,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;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;-2.2571,3.8265,0;-2.3689,4.4599,0;-4.4498,2.7083,0;-3.8448,2.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9043,5.0955,0;-3.5073,5.3159,0;-5.0991,3.976,0;-4.9848,3.3442,0;-1.3424,-1.3467,0;-2.5409,3.0509,0;-1.8384,.2732,0;3.0487,4.0038,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;
Duplicates	CHEMBL5194745_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194745_s0_p0.sdf