CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106882 (7306)

Formula C₂₉H₃₃N₃O₃S

MW 503.66

InChIKey ONSGXSUKZUOIDZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 8

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 2

XLogP3 0

XLogP 6.35

logP 8.3286

PSA 87.75

MR 150.62

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.31172

PM7_Total_Energy_ev -5628.54777

PM7_Electronic_Energy_ev -52883.25011

PM7_Dipole_Debye 4.6689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 527.79

PM7_COSMO_Volue_cubic_ang 614.67

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 6.654

PM7_Global_Hardness_ev 3.327

PM7_Global_Softness_ev 0.30057108506161706

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.83175

PM7_Electrophilicity_ev 4.055909978960024

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

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

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

InChI 1/C29H33N3O3S/c1-3-4-5-6-7-8-17-28(33)32(36(2,34)35)23-20-18-22(19-21-23)30-29-24-13-9-11-15-26(24)31-27-16-12-10-14-25(27)29/h9-16,18-21H,3-8,17H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H33N3O3S/c1-3-4-5-6-7-8-17-28(33)32(36(2,34)35)23-20-18-22(19-21-23)30-29-24-13-9-11-15-26(24)31-27-16-12-10-14-25(27)29/h9-16,18-21H,3-8,17H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:21,22,24,26,28,29,27,25,1,2,3,4,5,6,7,8,23,9,10,11,12,17,18,13,14,15,16,20,19,31,30,32,33,34,35,36/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(24,25)(26,27)(34,35)/F:m/E:m/CRV:36.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s21;s23;s24;s25;s26;s27s28;s15d16;s17s19;s18s20;d20;;;s22s32d34d35;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;s27;s27;s28;s28;s29;s29;s31;/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;.4198,10.0061,0;9.096,4.0293,0;6.4913,6.5223,0;1.2871,9.5084,0;5.6239,7.02,0;2.1545,9.0107,0;4.7565,7.5177,0;3.0218,8.5131,0;3.8892,8.0154,0;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;.6686,10.4398,0;.1709,9.5724,0;-.0139,10.2549,0;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;1.0383,9.0747,0;1.536,9.9421,0;5.8727,7.4537,0;5.3751,6.5863,0;1.9056,8.5771,0;2.4033,9.4444,0;5.0054,7.9514,0;4.5077,7.084,0;2.773,8.0794,0;3.2707,8.9467,0;4.138,8.449,0;3.6403,7.5817,0;2.1628,2.5055,0;

Duplicates CHEMBL106882;CHEMBL3252071_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106882.sdf

Formula	C₂₉H₃₃N₃O₃S
MW	503.66
InChIKey	ONSGXSUKZUOIDZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	8
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	2
XLogP3	0
XLogP	6.35
logP	8.3286
PSA	87.75
MR	150.62
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.31172
PM7_Total_Energy_ev	-5628.54777
PM7_Electronic_Energy_ev	-52883.25011
PM7_Dipole_Debye	4.6689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	527.79
PM7_COSMO_Volue_cubic_ang	614.67
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	6.654
PM7_Global_Hardness_ev	3.327
PM7_Global_Softness_ev	0.30057108506161706
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.83175
PM7_Electrophilicity_ev	4.055909978960024
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-nonanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)CCCCCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C29H33N3O3S/c1-3-4-5-6-7-8-17-28(33)32(36(2,34)35)23-20-18-22(19-21-23)30-29-24-13-9-11-15-26(24)31-27-16-12-10-14-25(27)29/h9-16,18-21H,3-8,17H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H33N3O3S/c1-3-4-5-6-7-8-17-28(33)32(36(2,34)35)23-20-18-22(19-21-23)30-29-24-13-9-11-15-26(24)31-27-16-12-10-14-25(27)29/h9-16,18-21H,3-8,17H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:21,22,24,26,28,29,27,25,1,2,3,4,5,6,7,8,23,9,10,11,12,17,18,13,14,15,16,20,19,31,30,32,33,34,35,36/E:(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(24,25)(26,27)(34,35)/F:m/E:m/CRV:36.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s20;s21;s23;s24;s25;s26;s27s28;s15d16;s17s19;s18s20;d20;;;s22s32d34d35;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;s27;s27;s28;s28;s29;s29;s31;/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;.4198,10.0061,0;9.096,4.0293,0;6.4913,6.5223,0;1.2871,9.5084,0;5.6239,7.02,0;2.1545,9.0107,0;4.7565,7.5177,0;3.0218,8.5131,0;3.8892,8.0154,0;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;.6686,10.4398,0;.1709,9.5724,0;-.0139,10.2549,0;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;1.0383,9.0747,0;1.536,9.9421,0;5.8727,7.4537,0;5.3751,6.5863,0;1.9056,8.5771,0;2.4033,9.4444,0;5.0054,7.9514,0;4.5077,7.084,0;2.773,8.0794,0;3.2707,8.9467,0;4.138,8.449,0;3.6403,7.5817,0;2.1628,2.5055,0;
Duplicates	CHEMBL106882;CHEMBL3252071_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106882.sdf