CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104112 (4254)

Formula C₂₇H₃₀N₄O₃S

MW 490.62

InChIKey AOTGAOATANPWSW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 7.7118

PSA 113.77

MR 145.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.12263

PM7_Total_Energy_ev -5528.6307

PM7_Electronic_Energy_ev -51393.79547

PM7_Dipole_Debye 6.08858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -1.674

PM7_COSMO_Area_square_ang 501.76

PM7_COSMO_Volue_cubic_ang 582.94

PM7_Electron_Affinity_ev 1.674

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 6.593

PM7_Global_Hardness_ev 3.2965

PM7_Global_Softness_ev 0.3033520400424693

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.824125

PM7_Electrophilicity_ev 3.747288070681025

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

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

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

InChI 1/C27H30N4O3S/c1-3-4-5-6-11-26(32)31(35(2,33)34)21-15-13-20(14-16-21)29-27-22-9-7-8-10-24(22)30-25-18-19(28)12-17-23(25)27/h7-10,12-18H,3-6,11,28H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H30N4O3S/c1-3-4-5-6-11-26(32)31(35(2,33)34)21-15-13-20(14-16-21)29-27-22-9-7-8-10-24(22)30-25-18-19(28)12-17-23(25)27/h7-10,12-18H,3-6,11,28H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:21,22,24,26,27,25,1,2,3,5,23,6,7,8,9,10,4,11,18,16,17,12,13,14,15,20,19,29,30,28,31,32,33,34,35/E:(13,14)(15,16)(33,34)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20;s21;s23;s24;s25s26;s14d15;s18;s16s19;s17s20;d20;;;s22s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s30;/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;7.3586,6.0246,0;2.1545,9.0107,0;9.096,4.0293,0;6.4913,6.5223,0;3.0218,8.5131,0;5.6239,7.02,0;3.8892,8.0154,0;4.7565,7.5177,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;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;2.4033,9.4444,0;1.9056,8.5771,0;1.7208,9.2596,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.2424,6.0886,0;6.7401,6.956,0;2.773,8.0794,0;3.2707,8.9467,0;5.8727,7.4537,0;5.3751,6.5863,0;3.6403,7.5817,0;4.138,8.449,0;5.0054,7.9514,0;4.5077,7.084,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;

Duplicates CHEMBL104112;CHEMBL3252092_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104112.sdf

Formula	C₂₇H₃₀N₄O₃S
MW	490.62
InChIKey	AOTGAOATANPWSW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	7.7118
PSA	113.77
MR	145.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.12263
PM7_Total_Energy_ev	-5528.6307
PM7_Electronic_Energy_ev	-51393.79547
PM7_Dipole_Debye	6.08858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-1.674
PM7_COSMO_Area_square_ang	501.76
PM7_COSMO_Volue_cubic_ang	582.94
PM7_Electron_Affinity_ev	1.674
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	6.593
PM7_Global_Hardness_ev	3.2965
PM7_Global_Softness_ev	0.3033520400424693
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.824125
PM7_Electrophilicity_ev	3.747288070681025
OPENEYE_Name	~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-heptanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)N(C(=O)CCCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C27H30N4O3S/c1-3-4-5-6-11-26(32)31(35(2,33)34)21-15-13-20(14-16-21)29-27-22-9-7-8-10-24(22)30-25-18-19(28)12-17-23(25)27/h7-10,12-18H,3-6,11,28H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H30N4O3S/c1-3-4-5-6-11-26(32)31(35(2,33)34)21-15-13-20(14-16-21)29-27-22-9-7-8-10-24(22)30-25-18-19(28)12-17-23(25)27/h7-10,12-18H,3-6,11,28H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:21,22,24,26,27,25,1,2,3,5,23,6,7,8,9,10,4,11,18,16,17,12,13,14,15,20,19,29,30,28,31,32,33,34,35/E:(13,14)(15,16)(33,34)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20;s21;s23;s24;s25s26;s14d15;s18;s16s19;s17s20;d20;;;s22s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s30;/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;7.3586,6.0246,0;2.1545,9.0107,0;9.096,4.0293,0;6.4913,6.5223,0;3.0218,8.5131,0;5.6239,7.02,0;3.8892,8.0154,0;4.7565,7.5177,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;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;2.4033,9.4444,0;1.9056,8.5771,0;1.7208,9.2596,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.2424,6.0886,0;6.7401,6.956,0;2.773,8.0794,0;3.2707,8.9467,0;5.8727,7.4537,0;5.3751,6.5863,0;3.6403,7.5817,0;4.138,8.449,0;5.0054,7.9514,0;4.5077,7.084,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;
Duplicates	CHEMBL104112;CHEMBL3252092_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104112.sdf