CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107855 (8406)

Formula C₃₀H₃₄N₄O₄S

MW 546.68

InChIKey CKWCSSQWWSHMHS-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 7

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 5.21

logP 7.9699

PSA 116.85

MR 160.125

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.01563

PM7_Total_Energy_ev -6246.93585

PM7_Electronic_Energy_ev -60822.84847

PM7_Dipole_Debye 6.99527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -1.83

PM7_COSMO_Area_square_ang 562.86

PM7_COSMO_Volue_cubic_ang 656.8

PM7_Electron_Affinity_ev 1.83

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 3.991570652173913

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

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

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

InChI 1/C30H34N4O4S/c1-4-5-6-7-8-13-29(36)34(39(3,37)38)24-17-14-22(15-18-24)32-30-25-11-9-10-12-27(25)33-28-20-23(31-21(2)35)16-19-26(28)30/h9-12,14-20H,4-8,13H2,1-3H3,(H,31,35)(H,32,33)/f/h31-32H

InChI_3D 1S/C30H34N4O4S/c1-4-5-6-7-8-13-29(36)34(39(3,37)38)24-17-14-22(15-18-24)32-30-25-11-9-10-12-27(25)33-28-20-23(31-21(2)35)16-19-26(28)30/h9-12,14-20H,4-8,13H2,1-3H3,(H,31,35)(H,32,33)

AuxInfo 1/1/N:23,22,24,26,28,30,29,27,1,2,3,5,25,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,33,32,31,34,35,36,37,38,39/E:(14,15)(17,18)(37,38)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23;s25;s26;s27;s28s29;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s34d37d38;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;s32;s33;/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;1.2871,9.5084,0;9.096,4.0293,0;6.4913,6.5223,0;2.1545,9.0107,0;5.6239,7.02,0;3.0218,8.5131,0;4.7565,7.5177,0;3.8892,8.0154,0;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;1.536,9.9421,0;1.0383,9.0747,0;.8534,9.7573,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;1.9056,8.5771,0;2.4033,9.4444,0;5.8727,7.4537,0;5.3751,6.5863,0;2.773,8.0794,0;3.2707,8.9467,0;5.0054,7.9514,0;4.5077,7.084,0;3.6403,7.5817,0;4.138,8.449,0;2.1628,2.5055,0;6.0808,-2.0062,0;

Duplicates CHEMBL107855;CHEMBL3252078_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107855.sdf

Formula	C₃₀H₃₄N₄O₄S
MW	546.68
InChIKey	CKWCSSQWWSHMHS-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	7
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	5.21
logP	7.9699
PSA	116.85
MR	160.125
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.01563
PM7_Total_Energy_ev	-6246.93585
PM7_Electronic_Energy_ev	-60822.84847
PM7_Dipole_Debye	6.99527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-1.83
PM7_COSMO_Area_square_ang	562.86
PM7_COSMO_Volue_cubic_ang	656.8
PM7_Electron_Affinity_ev	1.83
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	3.991570652173913
OPENEYE_Name	~{N}-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-octanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N(C(=O)CCCCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C30H34N4O4S/c1-4-5-6-7-8-13-29(36)34(39(3,37)38)24-17-14-22(15-18-24)32-30-25-11-9-10-12-27(25)33-28-20-23(31-21(2)35)16-19-26(28)30/h9-12,14-20H,4-8,13H2,1-3H3,(H,31,35)(H,32,33)/f/h31-32H
InChI_3D	1S/C30H34N4O4S/c1-4-5-6-7-8-13-29(36)34(39(3,37)38)24-17-14-22(15-18-24)32-30-25-11-9-10-12-27(25)33-28-20-23(31-21(2)35)16-19-26(28)30/h9-12,14-20H,4-8,13H2,1-3H3,(H,31,35)(H,32,33)
AuxInfo	1/1/N:23,22,24,26,28,30,29,27,1,2,3,5,25,7,8,6,9,10,4,11,20,16,18,17,12,13,14,15,21,19,33,32,31,34,35,36,37,38,39/E:(14,15)(17,18)(37,38)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s20;;;s21;s23;s25;s26;s27;s28s29;s14d15;s16s19;s18s20;s17s21;d20;d21;;;s24s34d37d38;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;s32;s33;/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;1.2871,9.5084,0;9.096,4.0293,0;6.4913,6.5223,0;2.1545,9.0107,0;5.6239,7.02,0;3.0218,8.5131,0;4.7565,7.5177,0;3.8892,8.0154,0;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;1.536,9.9421,0;1.0383,9.0747,0;.8534,9.7573,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;1.9056,8.5771,0;2.4033,9.4444,0;5.8727,7.4537,0;5.3751,6.5863,0;2.773,8.0794,0;3.2707,8.9467,0;5.0054,7.9514,0;4.5077,7.084,0;3.6403,7.5817,0;4.138,8.449,0;2.1628,2.5055,0;6.0808,-2.0062,0;
Duplicates	CHEMBL107855;CHEMBL3252078_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107855.sdf