CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104797 (4994)

Formula C₄₀H₅₄N₄O₄S

MW 686.95

InChIKey NPWLZEOUCFSAOQ-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 106

Rotat_Bonds 23

Unbranched_Chain 17

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 2

XLogP3 0

XLogP 10.15

logP 11.8709

PSA 116.85

MR 208.195

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.6272

PM7_Total_Energy_ev -7746.4341

PM7_Electronic_Energy_ev -95266.02405

PM7_Dipole_Debye 7.23938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.806

PM7_COSMO_Area_square_ang 625.5

PM7_COSMO_Volue_cubic_ang 904.14

PM7_Electron_Affinity_ev 1.806

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 6.589

PM7_Global_Hardness_ev 3.2945

PM7_Global_Softness_ev 0.30353619669145543

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.823625

PM7_Electrophilicity_ev 3.948262293215966

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

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

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

InChI 1/C40H54N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-39(46)44(49(3,47)48)34-27-24-32(25-28-34)42-40-35-21-19-20-22-37(35)43-38-30-33(41-31(2)45)26-29-36(38)40/h19-22,24-30H,4-18,23H2,1-3H3,(H,41,45)(H,42,43)/f/h41-42H

InChI_3D 1S/C40H54N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-39(46)44(49(3,47)48)34-27-24-32(25-28-34)42-40-35-21-19-20-22-37(35)43-38-30-33(41-31(2)45)26-29-36(38)40/h19-22,24-30H,4-18,23H2,1-3H3,(H,41,45)(H,42,43)

AuxInfo 1/1/N:23,22,24,26,28,30,32,34,36,38,40,39,37,35,33,31,29,27,1,2,3,5,25,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,43,42,41,44,45,46,47,48,49/E:(24,25)(27,28)(47,48)/F:m/E:m/CRV:49.6/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s44d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s42;s43;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;-2.1836,5.2491,0;7.8134,-1.508,0;12.516,13.7884,0;-3.9103,3.2445,0;-1.3189,5.7514,0;11.6514,13.2861,0;-.4543,6.2538,0;10.7867,12.7838,0;.4104,6.7561,0;9.922,12.2815,0;1.2751,7.2584,0;9.0573,11.7792,0;2.1398,7.7607,0;8.1926,11.2769,0;3.0045,8.263,0;7.3279,10.7746,0;3.8692,8.7653,0;6.4632,10.2723,0;4.7339,9.2676,0;5.5985,9.7699,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.051,5.7468,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;12.2649,14.2208,0;12.7672,13.3561,0;12.9484,14.0396,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;-1.5701,6.1838,0;-1.0678,5.3191,0;11.9025,12.8538,0;11.4002,13.7185,0;-.7054,6.6861,0;-.2031,5.8214,0;11.0378,12.3515,0;10.5355,13.2162,0;.1593,7.1884,0;.6616,6.3237,0;10.1731,11.8492,0;9.6708,12.7138,0;1.024,7.6907,0;1.5263,6.826,0;9.3084,11.3468,0;8.8061,12.2115,0;1.8886,8.193,0;2.391,7.3283,0;8.4438,10.8445,0;7.9414,11.7092,0;2.7533,8.6953,0;3.2556,7.8307,0;7.5791,10.3422,0;7.0768,11.2069,0;3.618,9.1977,0;4.1203,8.333,0;6.7144,9.8399,0;6.2121,10.7046,0;4.4827,9.7,0;4.985,8.8353,0;5.8497,9.3376,0;5.3474,10.2023,0;3.0309,1.7579,0;6.0808,-2.0062,0;

Duplicates CHEMBL104797

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104797.sdf

Formula	C₄₀H₅₄N₄O₄S
MW	686.95
InChIKey	NPWLZEOUCFSAOQ-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	106
Rotat_Bonds	23
Unbranched_Chain	17
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	2
XLogP3	0
XLogP	10.15
logP	11.8709
PSA	116.85
MR	208.195
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.6272
PM7_Total_Energy_ev	-7746.4341
PM7_Electronic_Energy_ev	-95266.02405
PM7_Dipole_Debye	7.23938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.806
PM7_COSMO_Area_square_ang	625.5
PM7_COSMO_Volue_cubic_ang	904.14
PM7_Electron_Affinity_ev	1.806
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	6.589
PM7_Global_Hardness_ev	3.2945
PM7_Global_Softness_ev	0.30353619669145543
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.823625
PM7_Electrophilicity_ev	3.948262293215966
OPENEYE_Name	~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-octadecanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)CCCCCCCCCCCCCCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C40H54N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-39(46)44(49(3,47)48)34-27-24-32(25-28-34)42-40-35-21-19-20-22-37(35)43-38-30-33(41-31(2)45)26-29-36(38)40/h19-22,24-30H,4-18,23H2,1-3H3,(H,41,45)(H,42,43)/f/h41-42H
InChI_3D	1S/C40H54N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-39(46)44(49(3,47)48)34-27-24-32(25-28-34)42-40-35-21-19-20-22-37(35)43-38-30-33(41-31(2)45)26-29-36(38)40/h19-22,24-30H,4-18,23H2,1-3H3,(H,41,45)(H,42,43)
AuxInfo	1/1/N:23,22,24,26,28,30,32,34,36,38,40,39,37,35,33,31,29,27,1,2,3,5,25,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,43,42,41,44,45,46,47,48,49/E:(24,25)(27,28)(47,48)/F:m/E:m/CRV:49.6/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s44d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s42;s43;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;-2.1836,5.2491,0;7.8134,-1.508,0;12.516,13.7884,0;-3.9103,3.2445,0;-1.3189,5.7514,0;11.6514,13.2861,0;-.4543,6.2538,0;10.7867,12.7838,0;.4104,6.7561,0;9.922,12.2815,0;1.2751,7.2584,0;9.0573,11.7792,0;2.1398,7.7607,0;8.1926,11.2769,0;3.0045,8.263,0;7.3279,10.7746,0;3.8692,8.7653,0;6.4632,10.2723,0;4.7339,9.2676,0;5.5985,9.7699,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.051,5.7468,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;12.2649,14.2208,0;12.7672,13.3561,0;12.9484,14.0396,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;-1.5701,6.1838,0;-1.0678,5.3191,0;11.9025,12.8538,0;11.4002,13.7185,0;-.7054,6.6861,0;-.2031,5.8214,0;11.0378,12.3515,0;10.5355,13.2162,0;.1593,7.1884,0;.6616,6.3237,0;10.1731,11.8492,0;9.6708,12.7138,0;1.024,7.6907,0;1.5263,6.826,0;9.3084,11.3468,0;8.8061,12.2115,0;1.8886,8.193,0;2.391,7.3283,0;8.4438,10.8445,0;7.9414,11.7092,0;2.7533,8.6953,0;3.2556,7.8307,0;7.5791,10.3422,0;7.0768,11.2069,0;3.618,9.1977,0;4.1203,8.333,0;6.7144,9.8399,0;6.2121,10.7046,0;4.4827,9.7,0;4.985,8.8353,0;5.8497,9.3376,0;5.3474,10.2023,0;3.0309,1.7579,0;6.0808,-2.0062,0;
Duplicates	CHEMBL104797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104797.sdf