CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188531_s0 (2530518)

Formula C₂₅H₂₅N₃O₃S

MW 447.55

InChIKey LTMXLKPCCIRJGN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 6.3871

PSA 86.89

MR 129.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.17206

PM7_Total_Energy_ev -5028.3958

PM7_Electronic_Energy_ev -43768.13522

PM7_Dipole_Debye 9.34151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 447.29

PM7_COSMO_Volue_cubic_ang 526.87

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.6617290598290597

OPENEYE_Name (2~{R})-6-(cyclopropylsulfamoyl)-2-methyl-~{N}-(4-phenylphenyl)indoline-1-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)N3c4cc(ccc4CC3C)S(=O)(=O)NC5CC5

Canonical_SMILES C[C@@H]1Cc2c(N1C(=O)Nc1ccc(cc1)c1ccccc1)cc(cc2)S(=O)(=O)NC1CC1

InChI 1/C25H25N3O3S/c1-17-15-20-9-14-23(32(30,31)27-22-12-13-22)16-24(20)28(17)25(29)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18/h2-11,14,16-17,22,27H,12-13,15H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H25N3O3S/c1-17-15-20-9-14-23(32(30,31)27-22-12-13-22)16-24(20)28(17)25(29)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18/h2-11,14,16-17,22,27H,12-13,15H2,1H3,(H,26,29)/t17-/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,10,21,22,11,20,12,24,13,14,15,17,23,18,16,19,27,28,26,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8;s12d15;s9d10;s11d12;;s15;;s21;s21s22;s20;s24;s16s19s24;s17s19;s23;d19;;;s18s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s27;s28;/rC:4.4259,9.4505,0;5.0972,8.7093,0;3.4471,9.2454,0;4.7866,7.7533,0;3.1365,8.2894,0;4.167,5.8463,0;2.5169,6.3824,0;.868,-.4978,0;3.8563,4.8902,0;2.2063,5.4264,0;;.868,1.5138,0;3.8047,7.5385,0;3.4956,6.5875,0;1.736,-.0012,0;1.736,1.0058,0;2.8744,4.6755,0;0,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;-2.725,3.1724,0;-2.0848,3.9406,0;-1.738,3.0007,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;2.5654,3.7244,0;-1.735,2.0007,0;4.2127,3.1892,0;-1.3649,.6357,0;-.3701,2.3707,0;-.8675,1.5032,0;4.5804,9.9261,0;5.5861,8.814,0;3.1131,9.6175,0;5.1222,7.3827,0;2.6471,8.1869,0;4.6559,5.9509,0;2.1828,6.7544,0;.8677,-.9978,0;4.192,4.5197,0;1.7169,5.3238,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-3.1587,3.4212,0;-2.8948,2.7022,0;-1.6528,4.1924,0;-2.4076,4.3225,0;-1.2459,3.0893,0;3.6574,.1677,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;2.0763,3.6204,0;-2.1673,1.7494,0;

Duplicates CHEMBL5188531_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188531_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188531_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188531_s0.sdf

Formula	C₂₅H₂₅N₃O₃S
MW	447.55
InChIKey	LTMXLKPCCIRJGN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	6.3871
PSA	86.89
MR	129.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.17206
PM7_Total_Energy_ev	-5028.3958
PM7_Electronic_Energy_ev	-43768.13522
PM7_Dipole_Debye	9.34151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	447.29
PM7_COSMO_Volue_cubic_ang	526.87
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.6617290598290597
OPENEYE_Name	(2~{R})-6-(cyclopropylsulfamoyl)-2-methyl-~{N}-(4-phenylphenyl)indoline-1-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)N3c4cc(ccc4CC3C)S(=O)(=O)NC5CC5
Canonical_SMILES	C[C@@H]1Cc2c(N1C(=O)Nc1ccc(cc1)c1ccccc1)cc(cc2)S(=O)(=O)NC1CC1
InChI	1/C25H25N3O3S/c1-17-15-20-9-14-23(32(30,31)27-22-12-13-22)16-24(20)28(17)25(29)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18/h2-11,14,16-17,22,27H,12-13,15H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H25N3O3S/c1-17-15-20-9-14-23(32(30,31)27-22-12-13-22)16-24(20)28(17)25(29)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18/h2-11,14,16-17,22,27H,12-13,15H2,1H3,(H,26,29)/t17-/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,10,21,22,11,20,12,24,13,14,15,17,23,18,16,19,27,28,26,29,30,31,32/E:(3,4)(5,6)(7,8)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8;s12d15;s9d10;s11d12;;s15;;s21;s21s22;s20;s24;s16s19s24;s17s19;s23;d19;;;s18s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s27;s28;/rC:4.4259,9.4505,0;5.0972,8.7093,0;3.4471,9.2454,0;4.7866,7.7533,0;3.1365,8.2894,0;4.167,5.8463,0;2.5169,6.3824,0;.868,-.4978,0;3.8563,4.8902,0;2.2063,5.4264,0;;.868,1.5138,0;3.8047,7.5385,0;3.4956,6.5875,0;1.736,-.0012,0;1.736,1.0058,0;2.8744,4.6755,0;0,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;-2.725,3.1724,0;-2.0848,3.9406,0;-1.738,3.0007,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;2.5654,3.7244,0;-1.735,2.0007,0;4.2127,3.1892,0;-1.3649,.6357,0;-.3701,2.3707,0;-.8675,1.5032,0;4.5804,9.9261,0;5.5861,8.814,0;3.1131,9.6175,0;5.1222,7.3827,0;2.6471,8.1869,0;4.6559,5.9509,0;2.1828,6.7544,0;.8677,-.9978,0;4.192,4.5197,0;1.7169,5.3238,0;-.4327,-.2506,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-3.1587,3.4212,0;-2.8948,2.7022,0;-1.6528,4.1924,0;-2.4076,4.3225,0;-1.2459,3.0893,0;3.6574,.1677,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;2.0763,3.6204,0;-2.1673,1.7494,0;
Duplicates	CHEMBL5188531_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188531_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188531_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188531_s0.sdf