CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106452_s0_p0_t0 (6798)

Formula C₂₄H₂₄N₆O₅S

MW 508.55

InChIKey KJVDHAKLGZSUOP-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.57

logP 5.9775

PSA 184.25

MR 139.241

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.52998

PM7_Total_Energy_ev -6038.23516

PM7_Electronic_Energy_ev -55997.94757

PM7_Dipole_Debye 6.3726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -2.227

PM7_COSMO_Area_square_ang 458.94

PM7_COSMO_Volue_cubic_ang 583.06

PM7_Electron_Affinity_ev 2.227

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -5.4095

PM7_Electronigativity_ev 5.4095

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 4.59743758837392

OPENEYE_Name (2~{S})-2-amino-~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]propanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C(C)N

Canonical_SMILES O=C([C@@H](N)C)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H24N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H25N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)(H,32,33)/t15-/m0/s1

AuxInfo 1/1/N:21,1,2,3,5,6,7,8,9,10,4,22,23,11,24,16,17,19,12,13,14,15,18,20,26,29,27,25,28,30,32,31,33,34,35,36/E:(6,7)(8,9)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s22;s20s21;s14d15;s24;s16s18;s17;s20s22;s19;s30;d20;d30;;;s23s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;10.8334,2.0339,0;11.2031,.6689,0;9.9634,3.5316,0;9.096,4.0293,0;11.7008,1.5362,0;2.6038,-1.5046,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.9687,1.5316,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;10.7694,.9177,0;11.6368,.42,0;10.9542,.2352,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;11.9496,1.9699,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;

Duplicates CHEMBL106452_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t0.sdf

Formula	C₂₄H₂₄N₆O₅S
MW	508.55
InChIKey	KJVDHAKLGZSUOP-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.57
logP	5.9775
PSA	184.25
MR	139.241
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.52998
PM7_Total_Energy_ev	-6038.23516
PM7_Electronic_Energy_ev	-55997.94757
PM7_Dipole_Debye	6.3726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-2.227
PM7_COSMO_Area_square_ang	458.94
PM7_COSMO_Volue_cubic_ang	583.06
PM7_Electron_Affinity_ev	2.227
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-5.4095
PM7_Electronigativity_ev	5.4095
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	4.59743758837392
OPENEYE_Name	(2~{S})-2-amino-~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]propanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C(C)N
Canonical_SMILES	O=C([C@@H](N)C)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H24N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H25N6O5S/c1-15(25)24(31)26-12-13-36(34,35)29-17-8-6-16(7-9-17)27-23-19-4-2-3-5-21(19)28-22-14-18(30(32)33)10-11-20(22)23/h2-11,14-15,29H,12-13,25H2,1H3,(H,26,31)(H,27,28)(H,32,33)/t15-/m0/s1
AuxInfo	1/1/N:21,1,2,3,5,6,7,8,9,10,4,22,23,11,24,16,17,19,12,13,14,15,18,20,26,29,27,25,28,30,32,31,33,34,35,36/E:(6,7)(8,9)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s22;s20s21;s14d15;s24;s16s18;s17;s20s22;s19;s30;d20;d30;;;s23s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;10.8334,2.0339,0;11.2031,.6689,0;9.9634,3.5316,0;9.096,4.0293,0;11.7008,1.5362,0;2.6038,-1.5046,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.9687,1.5316,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;10.7694,.9177,0;11.6368,.42,0;10.9542,.2352,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;11.9496,1.9699,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;
Duplicates	CHEMBL106452_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106452_s0_p0_t0.sdf