CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191605_s0_p0 (2533941)

Formula C₂₄H₃₁N₃O₂S

MW 425.59

InChIKey BPIMLOAOSZMOIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

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 3.54

logP 5.1387

PSA 69.82

MR 127.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.95111

PM7_Total_Energy_ev -4691.00572

PM7_Electronic_Energy_ev -41480.52639

PM7_Dipole_Debye 8.37065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 444.88

PM7_COSMO_Volue_cubic_ang 529.61

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.628917786464696

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

SMILES c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCCC5CCNCC5

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCCC1CCNCC1)c1ccccc1

InChI 1/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2

InChI_3D 1S/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2/t22-,23+/m0/s1

AuxInfo 1/0/N:1,2,3,6,7,4,5,14,15,23,13,18,19,24,17,8,16,21,9,10,12,20,22,11,25,27,26,28,29,30/E:(2,3)(4,5)(8,9)(12,13)(28,29)/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;s10;;;;s13;s14;s15;s9s16;s14s15;s16s20;s21;s23;s18s19;s11s17;s22s24;;;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;/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;-2.6926,5.0767,0;-4.0199,3.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3399,5.8457,0;-4.6673,4.7284,0;-1.5143,-.8772,0;-3.0359,4.1374,0;-2.1591,-.1104,0;-3.0315,2.3874,0;-3.0289,1.3874,0;-4.3306,5.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;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;-2.2597,4.8265,0;-2.3714,5.4599,0;-4.4523,3.7082,0;-3.8473,3.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9068,6.0955,0;-3.5098,6.3159,0;-5.1017,4.976,0;-4.9873,4.3442,0;-1.3424,-1.3467,0;-2.5434,4.0509,0;-1.8384,.2732,0;-3.5315,2.3861,0;-2.5315,2.3887,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.6525,6.0579,0;-3.4588,.1363,0;

Duplicates CHEMBL5191605_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p0.sdf

Formula	C₂₄H₃₁N₃O₂S
MW	425.59
InChIKey	BPIMLOAOSZMOIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
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	3.54
logP	5.1387
PSA	69.82
MR	127.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.95111
PM7_Total_Energy_ev	-4691.00572
PM7_Electronic_Energy_ev	-41480.52639
PM7_Dipole_Debye	8.37065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	444.88
PM7_COSMO_Volue_cubic_ang	529.61
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.628917786464696
OPENEYE_Name	(1~{R},2~{S})-2-[(1~{S})-1-(benzenesulfonyl)indolin-5-yl]-~{N}-[2-(4-piperidyl)ethyl]cyclopropanamine
SMILES	c1ccc(cc1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCCC5CCNCC5
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCCC1CCNCC1)c1ccccc1
InChI	1/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2
InChI_3D	1S/C24H31N3O2S/c28-30(29,21-4-2-1-3-5-21)27-15-11-20-16-19(6-7-24(20)27)22-17-23(22)26-14-10-18-8-12-25-13-9-18/h1-7,16,18,22-23,25-26H,8-15,17H2/t22-,23+/m0/s1
AuxInfo	1/0/N:1,2,3,6,7,4,5,14,15,23,13,18,19,24,17,8,16,21,9,10,12,20,22,11,25,27,26,28,29,30/E:(2,3)(4,5)(8,9)(12,13)(28,29)/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;s10;;;;s13;s14;s15;s9s16;s14s15;s16s20;s21;s23;s18s19;s11s17;s22s24;;;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;/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;-2.6926,5.0767,0;-4.0199,3.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3399,5.8457,0;-4.6673,4.7284,0;-1.5143,-.8772,0;-3.0359,4.1374,0;-2.1591,-.1104,0;-3.0315,2.3874,0;-3.0289,1.3874,0;-4.3306,5.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;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;-2.2597,4.8265,0;-2.3714,5.4599,0;-4.4523,3.7082,0;-3.8473,3.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9068,6.0955,0;-3.5098,6.3159,0;-5.1017,4.976,0;-4.9873,4.3442,0;-1.3424,-1.3467,0;-2.5434,4.0509,0;-1.8384,.2732,0;-3.5315,2.3861,0;-2.5315,2.3887,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.6525,6.0579,0;-3.4588,.1363,0;
Duplicates	CHEMBL5191605_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191605_s0_p0.sdf