CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106663 (7052)

Formula C₂₆H₂₇N₃O₃S

MW 461.58

InChIKey YBTBEGDYKPMCQZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 7.1583

PSA 87.75

MR 136.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.30277

PM7_Total_Energy_ev -5178.66635

PM7_Electronic_Energy_ev -46755.85563

PM7_Dipole_Debye 4.70758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 468.11

PM7_COSMO_Volue_cubic_ang 548.94

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 6.655

PM7_Global_Hardness_ev 3.3275

PM7_Global_Softness_ev 0.3005259203606311

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.831875

PM7_Electrophilicity_ev 4.052959015777611

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-hexanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CCCCC)S(=O)(=O)C

Canonical_SMILES CCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H27N3O3S/c1-3-4-5-14-25(30)29(33(2,31)32)20-17-15-19(16-18-20)27-26-21-10-6-8-12-23(21)28-24-13-9-7-11-22(24)26/h6-13,15-18H,3-5,14H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H27N3O3S/c1-3-4-5-14-25(30)29(33(2,31)32)20-17-15-19(16-18-20)27-26-21-10-6-8-12-23(21)28-24-13-9-7-11-22(24)26/h6-13,15-18H,3-5,14H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:21,22,24,26,25,1,2,3,4,5,6,7,8,23,9,10,11,12,17,18,13,14,15,16,20,19,28,27,29,30,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(31,32)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s21;s23;s24s25;s15d16;s17s19;s18s20;d20;;;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3586,6.0246,0;3.0218,8.5131,0;9.096,4.0293,0;6.4913,6.5223,0;3.8892,8.0154,0;5.6239,7.02,0;4.7565,7.5177,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;3.2707,8.9467,0;2.773,8.0794,0;2.5881,8.7619,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;3.6403,7.5817,0;4.138,8.449,0;5.8727,7.4537,0;5.3751,6.5863,0;4.5077,7.084,0;5.0054,7.9514,0;2.1628,2.5055,0;

Duplicates CHEMBL106663;CHEMBL3252068_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106663.sdf

Formula	C₂₆H₂₇N₃O₃S
MW	461.58
InChIKey	YBTBEGDYKPMCQZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	7.1583
PSA	87.75
MR	136.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.30277
PM7_Total_Energy_ev	-5178.66635
PM7_Electronic_Energy_ev	-46755.85563
PM7_Dipole_Debye	4.70758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	468.11
PM7_COSMO_Volue_cubic_ang	548.94
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	6.655
PM7_Global_Hardness_ev	3.3275
PM7_Global_Softness_ev	0.3005259203606311
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.831875
PM7_Electrophilicity_ev	4.052959015777611
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-hexanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H27N3O3S/c1-3-4-5-14-25(30)29(33(2,31)32)20-17-15-19(16-18-20)27-26-21-10-6-8-12-23(21)28-24-13-9-7-11-22(24)26/h6-13,15-18H,3-5,14H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H27N3O3S/c1-3-4-5-14-25(30)29(33(2,31)32)20-17-15-19(16-18-20)27-26-21-10-6-8-12-23(21)28-24-13-9-7-11-22(24)26/h6-13,15-18H,3-5,14H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:21,22,24,26,25,1,2,3,4,5,6,7,8,23,9,10,11,12,17,18,13,14,15,16,20,19,28,27,29,30,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(31,32)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s21;s23;s24s25;s15d16;s17s19;s18s20;d20;;;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3586,6.0246,0;3.0218,8.5131,0;9.096,4.0293,0;6.4913,6.5223,0;3.8892,8.0154,0;5.6239,7.02,0;4.7565,7.5177,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;3.2707,8.9467,0;2.773,8.0794,0;2.5881,8.7619,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;3.6403,7.5817,0;4.138,8.449,0;5.8727,7.4537,0;5.3751,6.5863,0;4.5077,7.084,0;5.0054,7.9514,0;2.1628,2.5055,0;
Duplicates	CHEMBL106663;CHEMBL3252068_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106663.sdf