CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106662_t1 (7051)

Formula C₂₄H₂₀N₅O₄S

MW 474.51

InChIKey DCOFSGKKFMWPDI-ZEGRFPEPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.9957

PSA 137.49

MR 133.286

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.41873

PM7_Total_Energy_ev -5507.1628

PM7_Electronic_Energy_ev -48575.80041

PM7_Dipole_Debye 19.12946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.555

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 429.46

PM7_COSMO_Volue_cubic_ang 532.88

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 3.555

PM7_Energy_Gap_ev 3.659

PM7_Global_Hardness_ev 1.8295

PM7_Global_Softness_ev 0.5465974309920744

PM7_Chemical_Potential_ev -1.7255

PM7_Electronigativity_ev 1.7255

PM7_Back_Donation_Energy_ev -0.457375

PM7_Electrophilicity_ev 0.8137059989068052

OPENEYE_Name 3-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCn5c(c[nH]c5=O)[O-]

Canonical_SMILES Oc1c[nH]c(=O)n1CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H21N5O4S/c30-22-15-25-24(31)29(22)13-14-34(32,33)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,15,28,30H,13-14H2,(H,25,31)(H,26,27)/p-1/fC24H20N5O4S/h30h,25-26H/q-1

InChI_3D 1S/C24H21N5O4S/c30-22-15-25-24(31)29(22)13-14-34(32,33)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,15,28,30H,13-14H2,(H,25,31)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,23,24,22,17,18,13,14,15,16,20,19,21,26,28,25,29,27,30,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(32,33)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;d20;;s23;s15d16;s21s22;s20s21s23;s17s19;s18;s20;d21;;;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s24;s24;s26;s28;s29;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;6.5382,9.6101,0;8.16,9.6146,0;6.8461,10.5616,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;7.8464,10.5688,0;7.3506,9.0246,0;2.5965,2.2567,0;7.3613,5.0246,0;5.5879,9.2987,0;9.1119,9.308,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;6.5505,10.9648,0;6.8533,8.0233,0;7.8533,8.026,0;7.8559,7.026,0;6.8559,7.0233,0;8.1381,10.9749,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL106662_t1;CHEMBL3277421_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106662_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106662_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106662_t1.sdf

Formula	C₂₄H₂₀N₅O₄S
MW	474.51
InChIKey	DCOFSGKKFMWPDI-ZEGRFPEPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.9957
PSA	137.49
MR	133.286
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.41873
PM7_Total_Energy_ev	-5507.1628
PM7_Electronic_Energy_ev	-48575.80041
PM7_Dipole_Debye	19.12946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.555
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	429.46
PM7_COSMO_Volue_cubic_ang	532.88
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	3.555
PM7_Energy_Gap_ev	3.659
PM7_Global_Hardness_ev	1.8295
PM7_Global_Softness_ev	0.5465974309920744
PM7_Chemical_Potential_ev	-1.7255
PM7_Electronigativity_ev	1.7255
PM7_Back_Donation_Energy_ev	-0.457375
PM7_Electrophilicity_ev	0.8137059989068052
OPENEYE_Name	3-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCn5c(c[nH]c5=O)[O-]
Canonical_SMILES	Oc1c[nH]c(=O)n1CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H21N5O4S/c30-22-15-25-24(31)29(22)13-14-34(32,33)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,15,28,30H,13-14H2,(H,25,31)(H,26,27)/p-1/fC24H20N5O4S/h30h,25-26H/q-1
InChI_3D	1S/C24H21N5O4S/c30-22-15-25-24(31)29(22)13-14-34(32,33)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,15,28,30H,13-14H2,(H,25,31)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,23,24,22,17,18,13,14,15,16,20,19,21,26,28,25,29,27,30,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(32,33)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;d20;;s23;s15d16;s21s22;s20s21s23;s17s19;s18;s20;d21;;;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s24;s24;s26;s28;s29;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;6.5382,9.6101,0;8.16,9.6146,0;6.8461,10.5616,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;7.8464,10.5688,0;7.3506,9.0246,0;2.5965,2.2567,0;7.3613,5.0246,0;5.5879,9.2987,0;9.1119,9.308,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;6.5505,10.9648,0;6.8533,8.0233,0;7.8533,8.026,0;7.8559,7.026,0;6.8559,7.0233,0;8.1381,10.9749,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL106662_t1;CHEMBL3277421_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106662_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106662_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106662_t1.sdf