CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110884 (11788)

Formula C₂₂H₁₉N₃O₄S

MW 421.47

InChIKey NEGFWZZZNUOKMQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 5.8178

PSA 96.98

MR 118.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.9193

PM7_Total_Energy_ev -4873.81557

PM7_Electronic_Energy_ev -40394.74922

PM7_Dipole_Debye 3.84311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -1.803

PM7_COSMO_Area_square_ang 404.5

PM7_COSMO_Volue_cubic_ang 474

PM7_Electron_Affinity_ev 1.803

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 3.9543434586466164

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

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

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

InChI 1/C22H19N3O4S/c1-29-22(26)25(30(2,27)28)16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H19N3O4S/c1-29-22(26)25(30(2,27)28)16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,23,24)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,24,23,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s15d16;s17s19;s18s20;d20;;;s20s21;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s24;/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;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-1.5331,4.8759,0;-2.4031,6.3735,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.6684,5.3782,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.4005,5.3736,0;-2.3951,3.3736,0;-.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;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-2.9031,6.3722,0;-1.9031,6.3749,0;-2.4045,6.8735,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;

Duplicates CHEMBL110884;CHEMBL3252086_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110884.sdf

Formula	C₂₂H₁₉N₃O₄S
MW	421.47
InChIKey	NEGFWZZZNUOKMQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	5.8178
PSA	96.98
MR	118.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.9193
PM7_Total_Energy_ev	-4873.81557
PM7_Electronic_Energy_ev	-40394.74922
PM7_Dipole_Debye	3.84311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-1.803
PM7_COSMO_Area_square_ang	404.5
PM7_COSMO_Volue_cubic_ang	474
PM7_Electron_Affinity_ev	1.803
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	3.9543434586466164
OPENEYE_Name	methyl ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-carbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(C(=O)OC)S(=O)(=O)C
Canonical_SMILES	COC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H19N3O4S/c1-29-22(26)25(30(2,27)28)16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H19N3O4S/c1-29-22(26)25(30(2,27)28)16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,23,24)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,24,23,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s15d16;s17s19;s18s20;d20;;;s20s21;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s24;/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;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-1.5331,4.8759,0;-2.4031,6.3735,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.6684,5.3782,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.4005,5.3736,0;-2.3951,3.3736,0;-.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;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-2.9031,6.3722,0;-1.9031,6.3749,0;-2.4045,6.8735,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;
Duplicates	CHEMBL110884;CHEMBL3252086_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110884.sdf