CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110248 (11071)

Formula C₂₄H₂₂N₄O₅S

MW 478.52

InChIKey KFQCOUJHVVYOEE-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 5.8492

PSA 126.08

MR 132.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.07338

PM7_Total_Energy_ev -5642.15244

PM7_Electronic_Energy_ev -48667.64794

PM7_Dipole_Debye 6.81325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 460.15

PM7_COSMO_Volue_cubic_ang 531.72

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 3.933096909475593

OPENEYE_Name methyl ~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-carbamate

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

Canonical_SMILES COC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C24H22N4O5S/c1-15(29)25-17-10-13-20-22(14-17)27-21-7-5-4-6-19(21)23(20)26-16-8-11-18(12-9-16)28(24(30)33-2)34(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H22N4O5S/c1-15(29)25-17-10-13-20-22(14-17)27-21-7-5-4-6-19(21)23(20)26-16-8-11-18(12-9-16)28(24(30)33-2)34(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)

AuxInfo 1/1/N:22,23,24,1,2,3,5,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,19,21,27,26,25,28,29,30,31,32,33,34/E:(8,9)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s21s23;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;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;-1.5331,4.8759,0;7.8134,-1.508,0;-2.4031,6.3735,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-1.5304,3.8759,0;6.9489,-.0071,0;-.6684,5.3782,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.4005,5.3736,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-2.9031,6.3722,0;-1.9031,6.3749,0;-2.4045,6.8735,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;6.0808,-2.0062,0;

Duplicates CHEMBL110248

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110248.sdf

Formula	C₂₄H₂₂N₄O₅S
MW	478.52
InChIKey	KFQCOUJHVVYOEE-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	5.8492
PSA	126.08
MR	132.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.07338
PM7_Total_Energy_ev	-5642.15244
PM7_Electronic_Energy_ev	-48667.64794
PM7_Dipole_Debye	6.81325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	460.15
PM7_COSMO_Volue_cubic_ang	531.72
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	3.933096909475593
OPENEYE_Name	methyl ~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-carbamate
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)OC)S(=O)(=O)C
Canonical_SMILES	COC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C24H22N4O5S/c1-15(29)25-17-10-13-20-22(14-17)27-21-7-5-4-6-19(21)23(20)26-16-8-11-18(12-9-16)28(24(30)33-2)34(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H22N4O5S/c1-15(29)25-17-10-13-20-22(14-17)27-21-7-5-4-6-19(21)23(20)26-16-8-11-18(12-9-16)28(24(30)33-2)34(3,31)32/h4-14H,1-3H3,(H,25,29)(H,26,27)
AuxInfo	1/1/N:22,23,24,1,2,3,5,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,19,21,27,26,25,28,29,30,31,32,33,34/E:(8,9)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s21s23;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;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;-1.5331,4.8759,0;7.8134,-1.508,0;-2.4031,6.3735,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-1.5304,3.8759,0;6.9489,-.0071,0;-.6684,5.3782,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.4005,5.3736,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-2.9031,6.3722,0;-1.9031,6.3749,0;-2.4045,6.8735,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;6.0808,-2.0062,0;
Duplicates	CHEMBL110248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110248.sdf