CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191047_s0_p0 (2533318)

Formula C₂₇H₃₁N₃O₂S

MW 461.62

InChIKey IEFMRNLTUCWGOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 69

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 4.1

logP 5.9018

PSA 69.82

MR 140.462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.84869

PM7_Total_Energy_ev -5059.22234

PM7_Electronic_Energy_ev -47730.87599

PM7_Dipole_Debye 8.57664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 458.04

PM7_COSMO_Volue_cubic_ang 574.5

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.2782585890375033

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

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)N3c4ccc(cc4CC3)C5CC5NCC6CCNCC6

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1)c1ccc2c(c1)cccc2

InChI 1/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2

InChI_3D 1S/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2/t25-,26+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,18,19,17,22,23,21,10,9,20,27,25,11,12,13,14,16,24,26,15,28,30,29,31,32,33/E:(9,10)(12,13)(31,32)/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3s5;d4s9s11;s6d10;s10;s7d14;s8d9;s14;;;;s17;s18;s19;s13s20;s18s19;s20s24;s25;s22s23;s15s21;s26s27;;;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s30;/rC:5.2195,6.2918,0;5.8922,5.5442,0;4.2414,6.0812,0;5.5868,4.5862,0;2.9503,4.9208,0;0,1.0058,0;.868,1.5138,0;2.6381,3.9657,0;4.2977,3.4275,0;.868,-.4978,0;3.9283,5.1298,0;4.602,4.3831,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-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;-3.0289,1.3874,0;-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;5.3735,6.7675,0;6.381,5.6495,0;3.907,6.453,0;5.9213,4.2145,0;2.6159,5.2925,0;-.4337,1.2545,0;.868,2.0138,0;2.149,3.8619,0;4.6331,3.0568,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-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;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;

Duplicates CHEMBL5191047_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p0.sdf

Formula	C₂₇H₃₁N₃O₂S
MW	461.62
InChIKey	IEFMRNLTUCWGOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	69
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	4.1
logP	5.9018
PSA	69.82
MR	140.462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.84869
PM7_Total_Energy_ev	-5059.22234
PM7_Electronic_Energy_ev	-47730.87599
PM7_Dipole_Debye	8.57664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	458.04
PM7_COSMO_Volue_cubic_ang	574.5
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.2782585890375033
OPENEYE_Name	(1~{R},2~{S})-2-[(1~{S})-1-(2-naphthylsulfonyl)indolin-5-yl]-~{N}-(4-piperidylmethyl)cyclopropanamine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)N3c4ccc(cc4CC3)C5CC5NCC6CCNCC6
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1)c1ccc2c(c1)cccc2
InChI	1/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2
InChI_3D	1S/C27H31N3O2S/c31-33(32,24-7-5-20-3-1-2-4-21(20)16-24)30-14-11-23-15-22(6-8-27(23)30)25-17-26(25)29-18-19-9-12-28-13-10-19/h1-8,15-16,19,25-26,28-29H,9-14,17-18H2/t25-,26+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,18,19,17,22,23,21,10,9,20,27,25,11,12,13,14,16,24,26,15,28,30,29,31,32,33/E:(9,10)(12,13)(31,32)/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3s5;d4s9s11;s6d10;s10;s7d14;s8d9;s14;;;;s17;s18;s19;s13s20;s18s19;s20s24;s25;s22s23;s15s21;s26s27;;;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s30;/rC:5.2195,6.2918,0;5.8922,5.5442,0;4.2414,6.0812,0;5.5868,4.5862,0;2.9503,4.9208,0;0,1.0058,0;.868,1.5138,0;2.6381,3.9657,0;4.2977,3.4275,0;.868,-.4978,0;3.9283,5.1298,0;4.602,4.3831,0;;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-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;-3.0289,1.3874,0;-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;5.3735,6.7675,0;6.381,5.6495,0;3.907,6.453,0;5.9213,4.2145,0;2.6159,5.2925,0;-.4337,1.2545,0;.868,2.0138,0;2.149,3.8619,0;4.6331,3.0568,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-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;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;
Duplicates	CHEMBL5191047_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191047_s0_p0.sdf