CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109880 (10651)

Formula C₂₄H₂₂N₂O₂S

MW 402.51

InChIKey KYGXMYVLGFVCTI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.5647

PSA 76.52

MR 118.484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.73814

PM7_Total_Energy_ev -4383.88037

PM7_Electronic_Energy_ev -36019.02182

PM7_Dipole_Debye 2.04438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -1.817

PM7_COSMO_Area_square_ang 424.15

PM7_COSMO_Volue_cubic_ang 482.18

PM7_Electron_Affinity_ev 1.817

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 6.701

PM7_Global_Hardness_ev 3.3505

PM7_Global_Softness_ev 0.29846291598268915

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -0.837625

PM7_Electrophilicity_ev 3.9849360170123864

OPENEYE_Name (4-acridin-9-ylsulfanylphenyl)methyl ~{N}-isopropylcarbamate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Sc4ccc(cc4)COC(=O)NC(C)C

Canonical_SMILES CC(NC(=O)OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2)C

InChI 1/C24H22N2O2S/c1-16(2)25-24(27)28-15-17-11-13-18(14-12-17)29-23-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)23/h3-14,16H,15H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H22N2O2S/c1-16(2)25-24(27)28-15-17-11-13-18(14-12-17)29-23-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)23/h3-14,16H,15H2,1-2H3,(H,25,27)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,9,10,7,8,11,12,23,24,15,18,13,14,16,17,19,20,26,25,27,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;;;s15;s21s22;s16d17;s20s24;d20;s20s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;5.8537,3.1456,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.113,4.1409,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;8.4448,4.6525,0;10.6746,5.5245,0;9.6792,3.7898,0;6.7128,4.6479,0;10.1769,4.6572,0;2.6038,-1.5046,0;9.3095,5.1548,0;8.4475,3.6525,0;7.5775,5.1502,0;2.5965,2.2567,0;-.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;4.9815,5.1458,0;6.2877,2.8974,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.68,4.391,0;4.9873,2.1407,0;11.1082,5.2757,0;10.2409,5.7734,0;10.9234,5.9582,0;9.2455,4.0386,0;10.1129,3.541,0;9.4303,3.3561,0;6.4616,5.0802,0;6.9639,4.2156,0;10.6105,4.4083,0;9.3082,5.6548,0;

Duplicates CHEMBL109880

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109880.sdf

Formula	C₂₄H₂₂N₂O₂S
MW	402.51
InChIKey	KYGXMYVLGFVCTI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.5647
PSA	76.52
MR	118.484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.73814
PM7_Total_Energy_ev	-4383.88037
PM7_Electronic_Energy_ev	-36019.02182
PM7_Dipole_Debye	2.04438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-1.817
PM7_COSMO_Area_square_ang	424.15
PM7_COSMO_Volue_cubic_ang	482.18
PM7_Electron_Affinity_ev	1.817
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	6.701
PM7_Global_Hardness_ev	3.3505
PM7_Global_Softness_ev	0.29846291598268915
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-0.837625
PM7_Electrophilicity_ev	3.9849360170123864
OPENEYE_Name	(4-acridin-9-ylsulfanylphenyl)methyl ~{N}-isopropylcarbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Sc4ccc(cc4)COC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2)C
InChI	1/C24H22N2O2S/c1-16(2)25-24(27)28-15-17-11-13-18(14-12-17)29-23-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)23/h3-14,16H,15H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H22N2O2S/c1-16(2)25-24(27)28-15-17-11-13-18(14-12-17)29-23-19-7-3-5-9-21(19)26-22-10-6-4-8-20(22)23/h3-14,16H,15H2,1-2H3,(H,25,27)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,9,10,7,8,11,12,23,24,15,18,13,14,16,17,19,20,26,25,27,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;;;s15;s21s22;s16d17;s20s24;d20;s20s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;5.8537,3.1456,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.113,4.1409,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;8.4448,4.6525,0;10.6746,5.5245,0;9.6792,3.7898,0;6.7128,4.6479,0;10.1769,4.6572,0;2.6038,-1.5046,0;9.3095,5.1548,0;8.4475,3.6525,0;7.5775,5.1502,0;2.5965,2.2567,0;-.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;4.9815,5.1458,0;6.2877,2.8974,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.68,4.391,0;4.9873,2.1407,0;11.1082,5.2757,0;10.2409,5.7734,0;10.9234,5.9582,0;9.2455,4.0386,0;10.1129,3.541,0;9.4303,3.3561,0;6.4616,5.0802,0;6.9639,4.2156,0;10.6105,4.4083,0;9.3082,5.6548,0;
Duplicates	CHEMBL109880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109880.sdf