CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106485_p0_t0 (6839)

Formula C₂₃H₂₃N₃O₃S

MW 421.51

InChIKey YBXZEWKCWGELRR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.866

PSA 91.93

MR 121.845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.96062

PM7_Total_Energy_ev -4756.02249

PM7_Electronic_Energy_ev -41801.92769

PM7_Dipole_Debye 7.39732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 410.5

PM7_COSMO_Volue_cubic_ang 498.2

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.673323717534565

OPENEYE_Name ~{N}-[4-(10~{H}-acridin-9-ylideneamino)-3-isopropoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3OC(C)C)NS(=O)(=O)C)c4ccccc4[nH]2

Canonical_SMILES CC(Oc1cc(ccc1N=c1c2ccccc2[nH]c2c1cccc2)NS(=O)(=O)C)C

InChI 1/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,8,9,10,7,11,23,17,12,13,15,16,14,18,19,25,24,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;d5;d6;s7;d8s12;d9s13;s10d11;s11d14;s12s13;;;;s20s21;s14d19;s15s16;s17;;;s18s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.9801,2.6329,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;1.5059,3.6416,0;1.8723,5.0075,0;7.3685,7.0076,0;2.372,4.1414,0;2.5965,2.2567,0;2.6038,-1.5046,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;4.9807,2.1329,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9793,5.1381,0;1.7557,3.2085,0;1.256,4.0747,0;1.0728,3.3917,0;1.4392,4.7576,0;2.3053,5.2574,0;1.6224,5.4406,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;2.6219,3.7083,0;2.6033,-2.0046,0;7.7977,4.7568,0;

Duplicates CHEMBL106485_p0_t0;CHEMBL1204318_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t0.sdf

Formula	C₂₃H₂₃N₃O₃S
MW	421.51
InChIKey	YBXZEWKCWGELRR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.866
PSA	91.93
MR	121.845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.96062
PM7_Total_Energy_ev	-4756.02249
PM7_Electronic_Energy_ev	-41801.92769
PM7_Dipole_Debye	7.39732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	410.5
PM7_COSMO_Volue_cubic_ang	498.2
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.673323717534565
OPENEYE_Name	~{N}-[4-(10~{H}-acridin-9-ylideneamino)-3-isopropoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3OC(C)C)NS(=O)(=O)C)c4ccccc4[nH]2
Canonical_SMILES	CC(Oc1cc(ccc1N=c1c2ccccc2[nH]c2c1cccc2)NS(=O)(=O)C)C
InChI	1/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,8,9,10,7,11,23,17,12,13,15,16,14,18,19,25,24,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;d5;d6;s7;d8s12;d9s13;s10d11;s11d14;s12s13;;;;s20s21;s14d19;s15s16;s17;;;s18s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.9801,2.6329,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;1.5059,3.6416,0;1.8723,5.0075,0;7.3685,7.0076,0;2.372,4.1414,0;2.5965,2.2567,0;2.6038,-1.5046,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;4.9807,2.1329,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9793,5.1381,0;1.7557,3.2085,0;1.256,4.0747,0;1.0728,3.3917,0;1.4392,4.7576,0;2.3053,5.2574,0;1.6224,5.4406,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;2.6219,3.7083,0;2.6033,-2.0046,0;7.7977,4.7568,0;
Duplicates	CHEMBL106485_p0_t0;CHEMBL1204318_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t0.sdf