CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107290 (7772)

Formula C₂₄H₂₂N₄O₄S

MW 462.52

InChIKey UHNOKNMMFBGVCT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 5.6293

PSA 116.85

MR 131.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.95891

PM7_Total_Energy_ev -5347.21151

PM7_Electronic_Energy_ev -46213.21102

PM7_Dipole_Debye 7.48899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 445.31

PM7_COSMO_Volue_cubic_ang 527.25

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 4.050955509433963

OPENEYE_Name ~{N}-[9-[4-[acetyl(methylsulfonyl)amino]anilino]acridin-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1

InChI 1/C24H22N4O4S/c1-15(29)25-18-10-13-21-23(14-18)27-22-7-5-4-6-20(22)24(21)26-17-8-11-19(12-9-17)28(16(2)30)33(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H22N4O4S/c1-15(29)25-18-10-13-21-23(14-18)27-22-7-5-4-6-20(22)24(21)26-17-8-11-19(12-9-17)28(16(2)30)33(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)

AuxInfo 1/1/N:22,23,24,1,2,3,5,7,8,6,9,10,4,11,20,21,16,18,17,12,13,14,15,19,27,26,25,28,29,30,31,32,33/E:(8,9)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;s21;;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.3586,6.0246,0;7.8134,-1.508,0;6.4913,6.5223,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;6.9489,-.0071,0;8.2233,6.5269,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;2.1628,2.5055,0;6.0808,-2.0062,0;

Duplicates CHEMBL107290;CHEMBL3252060_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107290.sdf

Formula	C₂₄H₂₂N₄O₄S
MW	462.52
InChIKey	UHNOKNMMFBGVCT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	5.6293
PSA	116.85
MR	131.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.95891
PM7_Total_Energy_ev	-5347.21151
PM7_Electronic_Energy_ev	-46213.21102
PM7_Dipole_Debye	7.48899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	445.31
PM7_COSMO_Volue_cubic_ang	527.25
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	4.050955509433963
OPENEYE_Name	~{N}-[9-[4-[acetyl(methylsulfonyl)amino]anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1
InChI	1/C24H22N4O4S/c1-15(29)25-18-10-13-21-23(14-18)27-22-7-5-4-6-20(22)24(21)26-17-8-11-19(12-9-17)28(16(2)30)33(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H22N4O4S/c1-15(29)25-18-10-13-21-23(14-18)27-22-7-5-4-6-20(22)24(21)26-17-8-11-19(12-9-17)28(16(2)30)33(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)
AuxInfo	1/1/N:22,23,24,1,2,3,5,7,8,6,9,10,4,11,20,21,16,18,17,12,13,14,15,19,27,26,25,28,29,30,31,32,33/E:(8,9)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;s21;;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.3586,6.0246,0;7.8134,-1.508,0;6.4913,6.5223,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;6.9489,-.0071,0;8.2233,6.5269,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;2.1628,2.5055,0;6.0808,-2.0062,0;
Duplicates	CHEMBL107290;CHEMBL3252060_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107290.sdf