CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105972_p0_t1 (6247)

Formula C₂₃H₂₄N₇O₅S

MW 510.55

InChIKey YBBAGXOODZWPPN-IKLFLUKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.6

logP 6.4283

PSA 210.41

MR 142.053

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.03108

PM7_Total_Energy_ev -6094.61301

PM7_Electronic_Energy_ev -54255.41232

PM7_Dipole_Debye 29.57393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 484.77

PM7_COSMO_Volue_cubic_ang 565.23

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 6.179

PM7_Global_Hardness_ev 3.0895

PM7_Global_Softness_ev 0.3236769703835572

PM7_Chemical_Potential_ev -7.1365

PM7_Electronigativity_ev 7.1365

PM7_Back_Donation_Energy_ev -0.772375

PM7_Electrophilicity_ev 8.242374534714354

OPENEYE_Name diaminomethylene-[2-[[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4OC)NS(=O)(=O)CC[NH+]=C(N)N

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O)NS(=O)(=O)CC[NH]=C(N)N

InChI 1/C23H23N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,29H,10-11H2,1H3,(H,27,28)(H4,24,25,26)/p+1/fC23H24N7O5S/h26,28H,24-25H2/q+1

InChI_3D 1S/C23H24N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,26,29H,10-11,24-25H2,1H3,(H,27,28)

AuxInfo 1/1/N:21,1,2,3,5,7,6,4,8,22,23,10,9,16,15,11,12,13,17,14,19,18,20,25,26,30,24,27,28,29,31,32,33,34,35,36/E:(24,25)(31,32)(33,34)/F:m/E:m/CRV:30.5,36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;s22;s13d14;s20;s20;s17s18;s16;s15;d20s22;d29;d29;;;s19s21;s23s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;s27;s28;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;8.2389,9.5061,0;2.372,4.1414,0;7.3703,8.0076,0;7.3685,7.0076,0;2.6038,-1.5046,0;8.2406,10.5061,0;9.1041,9.0046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;7.372,9.0076,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8703,8.0084,0;7.8703,8.0067,0;7.8685,7.0067,0;6.8685,7.0085,0;7.808,10.7568,0;8.6741,10.7553,0;9.5375,9.2538,0;9.1032,8.5046,0;2.1628,2.5055,0;7.7977,4.7568,0;6.9394,9.2583,0;

Duplicates CHEMBL105972_p0_t1;CHEMBL105972_p7_t0;CHEMBL105972_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t1.sdf

Formula	C₂₃H₂₄N₇O₅S
MW	510.55
InChIKey	YBBAGXOODZWPPN-IKLFLUKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.6
logP	6.4283
PSA	210.41
MR	142.053
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.03108
PM7_Total_Energy_ev	-6094.61301
PM7_Electronic_Energy_ev	-54255.41232
PM7_Dipole_Debye	29.57393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	484.77
PM7_COSMO_Volue_cubic_ang	565.23
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	6.179
PM7_Global_Hardness_ev	3.0895
PM7_Global_Softness_ev	0.3236769703835572
PM7_Chemical_Potential_ev	-7.1365
PM7_Electronigativity_ev	7.1365
PM7_Back_Donation_Energy_ev	-0.772375
PM7_Electrophilicity_ev	8.242374534714354
OPENEYE_Name	diaminomethylene-[2-[[3-methoxy-4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4OC)NS(=O)(=O)CC[NH+]=C(N)N
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O)NS(=O)(=O)CC[NH]=C(N)N
InChI	1/C23H23N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,29H,10-11H2,1H3,(H,27,28)(H4,24,25,26)/p+1/fC23H24N7O5S/h26,28H,24-25H2/q+1
InChI_3D	1S/C23H24N7O5S/c1-35-21-12-14(29-36(33,34)11-10-26-23(24)25)6-9-19(21)28-22-16-4-2-3-5-18(16)27-20-13-15(30(31)32)7-8-17(20)22/h2-9,12-13,26,29H,10-11,24-25H2,1H3,(H,27,28)
AuxInfo	1/1/N:21,1,2,3,5,7,6,4,8,22,23,10,9,16,15,11,12,13,17,14,19,18,20,25,26,30,24,27,28,29,31,32,33,34,35,36/E:(24,25)(31,32)(33,34)/F:m/E:m/CRV:30.5,36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;s22;s13d14;s20;s20;s17s18;s16;s15;d20s22;d29;d29;;;s19s21;s23s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;s27;s28;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;8.2389,9.5061,0;2.372,4.1414,0;7.3703,8.0076,0;7.3685,7.0076,0;2.6038,-1.5046,0;8.2406,10.5061,0;9.1041,9.0046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;7.372,9.0076,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8703,8.0084,0;7.8703,8.0067,0;7.8685,7.0067,0;6.8685,7.0085,0;7.808,10.7568,0;8.6741,10.7553,0;9.5375,9.2538,0;9.1032,8.5046,0;2.1628,2.5055,0;7.7977,4.7568,0;6.9394,9.2583,0;
Duplicates	CHEMBL105972_p0_t1;CHEMBL105972_p7_t0;CHEMBL105972_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105972_p0_t1.sdf