CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106312_s0 (6638)

Formula C₂₂H₂₀N₄O₃S

MW 420.49

InChIKey BOJVCGVPPWOSML-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 5.6742

PSA 122.56

MR 119.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.64731

PM7_Total_Energy_ev -4778.60053

PM7_Electronic_Energy_ev -40090.50284

PM7_Dipole_Debye 6.54789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 400.68

PM7_COSMO_Volue_cubic_ang 472.67

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 6.529

PM7_Global_Hardness_ev 3.2645

PM7_Global_Softness_ev 0.3063256241384592

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.816125

PM7_Electrophilicity_ev 3.8359657298207996

OPENEYE_Name (2~{R})-2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propanamide

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

Canonical_SMILES NC(=O)[C@H](S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C22H20N4O3S/c1-14(22(23)27)30(28,29)26-16-12-10-15(11-13-16)24-21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2-14,26H,1H3,(H2,23,27)(H,24,25)/f/h24H,23H2

InChI_3D 1S/C22H20N4O3S/c1-14(22(23)27)30(28,29)26-16-12-10-15(11-13-16)24-21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2-14,26H,1H3,(H2,23,27)(H,24,25)/t14-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,17,18,13,14,15,16,19,20,24,25,23,26,27,28,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(28,29)/F:m/E:m/CRV:30.6/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20s21;s15d16;s20;s17s19;s18;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s24;s24;s25;s26;/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;9.5937,4.8966,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;10.5937,4.8993,0;2.5965,2.2567,0;7.3613,5.0246,0;9.0914,5.7613,0;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;9.7145,3.0979,0;10.2122,3.9653,0;10.397,3.2827,0;8.8472,3.5956,0;10.8425,5.333,0;10.8448,4.467,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL106312_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106312_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106312_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106312_s0.sdf

Formula	C₂₂H₂₀N₄O₃S
MW	420.49
InChIKey	BOJVCGVPPWOSML-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	5.6742
PSA	122.56
MR	119.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.64731
PM7_Total_Energy_ev	-4778.60053
PM7_Electronic_Energy_ev	-40090.50284
PM7_Dipole_Debye	6.54789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	400.68
PM7_COSMO_Volue_cubic_ang	472.67
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	6.529
PM7_Global_Hardness_ev	3.2645
PM7_Global_Softness_ev	0.3063256241384592
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.816125
PM7_Electrophilicity_ev	3.8359657298207996
OPENEYE_Name	(2~{R})-2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)C(C(=O)N)C
Canonical_SMILES	NC(=O)[C@H](S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C22H20N4O3S/c1-14(22(23)27)30(28,29)26-16-12-10-15(11-13-16)24-21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2-14,26H,1H3,(H2,23,27)(H,24,25)/f/h24H,23H2
InChI_3D	1S/C22H20N4O3S/c1-14(22(23)27)30(28,29)26-16-12-10-15(11-13-16)24-21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2-14,26H,1H3,(H2,23,27)(H,24,25)/t14-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,17,18,13,14,15,16,19,20,24,25,23,26,27,28,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)(28,29)/F:m/E:m/CRV:30.6/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20s21;s15d16;s20;s17s19;s18;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s24;s24;s25;s26;/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;9.5937,4.8966,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;10.5937,4.8993,0;2.5965,2.2567,0;7.3613,5.0246,0;9.0914,5.7613,0;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;9.7145,3.0979,0;10.2122,3.9653,0;10.397,3.2827,0;8.8472,3.5956,0;10.8425,5.333,0;10.8448,4.467,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL106312_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106312_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106312_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106312_s0.sdf