CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109838_p7 (10600)

Formula C₂₈H₂₅N₄O₂S

MW 481.59

InChIKey CYKPPNRVHKJXHI-IKTPMHLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 8

Number_Bonds 67

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.7156

PSA 100.39

MR 150.755

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.57341

PM7_Total_Energy_ev -5280.78511

PM7_Electronic_Energy_ev -49751.16013

PM7_Dipole_Debye 22.82346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 453.01

PM7_COSMO_Volue_cubic_ang 542.91

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 6.129

PM7_Global_Hardness_ev 3.0645

PM7_Global_Softness_ev 0.32631750693424705

PM7_Chemical_Potential_ev -7.0535

PM7_Electronigativity_ev 7.0535

PM7_Back_Donation_Energy_ev -0.766125

PM7_Electrophilicity_ev 8.117451827378039

OPENEYE_Name 7-(thiomorpholin-4-ium-4-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)C[NH+]8CCSCC8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)C[NH+]1CCSCC1

InChI 1/C28H24N4O2S/c33-27-22-20-17-7-6-15(14-31-9-11-35-12-10-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-5-1-3-16-4-2-8-32(26)25(16)18/h1,3,5-7,13,29H,2,4,8-12,14H2,(H,30,33,34)/p+1/fC28H25N4O2S/h30-31H/q+1

InChI_3D 1S/C28H24N4O2S/c33-27-22-20-17-7-6-15(14-31-9-11-35-12-10-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-5-1-3-16-4-2-8-32(26)25(16)18/h1,3,5-7,13,29H,2,4,8-12,14H2,(H,30,33,34)/p+1

AuxInfo 1/1/N:1,22,4,21,2,5,3,23,24,25,26,27,6,28,14,13,8,7,15,10,9,12,11,17,16,18,20,19,29,31,32,30,34,33,35/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;s22;;;s24;s25;s14;s15s17;s16s18s23;s19s20;s24s25s28;d19;d20;s26s27;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:8.9394,-6.7962,0;7.9401,-6.7603,0;2.9322,-4.3119,0;9.4702,-5.9487,0;2.2902,-3.5452,0;3.6181,-2.4331,0;7.4714,-5.8769,0;3.9172,-4.1392,0;6.5014,-5.6341,0;4.7046,-4.7556,0;5.6718,-6.1925,0;4.7734,-5.7532,0;9.0015,-5.0653,0;2.6331,-2.6058,0;4.2601,-3.1998,0;8.0022,-5.0294,0;5.5342,-4.1972,0;6.4326,-4.6364,0;5.5317,-7.1826,0;4.0781,-6.4719,0;9.3301,-3.9173,0;8.688,-3.1507,0;7.7031,-3.3234,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;5.2595,-3.2357,0;7.3601,-4.2627,0;4.5467,-7.3553,0;.8675,-.4975,0;6.2503,-7.8779,0;3.0879,-6.3318,0;.8675,1.5129,0;9.1737,-7.2379,0;7.6747,-7.1841,0;2.7608,-4.7815,0;9.9698,-5.9666,0;1.7977,-3.6315,0;3.7896,-1.9635,0;9.6518,-3.5346,0;9.7629,-4.1677,0;8.5175,-2.6807,0;9.1213,-2.9011,0;7.2107,-3.2361,0;7.7035,-2.8234,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;5.5677,-2.842,0;4.3271,-7.8045,0;.5465,-.8808,0;

Duplicates CHEMBL109838_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p7.sdf

Formula	C₂₈H₂₅N₄O₂S
MW	481.59
InChIKey	CYKPPNRVHKJXHI-IKTPMHLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	8
Number_Bonds	67
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.7156
PSA	100.39
MR	150.755
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.57341
PM7_Total_Energy_ev	-5280.78511
PM7_Electronic_Energy_ev	-49751.16013
PM7_Dipole_Debye	22.82346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	453.01
PM7_COSMO_Volue_cubic_ang	542.91
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	6.129
PM7_Global_Hardness_ev	3.0645
PM7_Global_Softness_ev	0.32631750693424705
PM7_Chemical_Potential_ev	-7.0535
PM7_Electronigativity_ev	7.0535
PM7_Back_Donation_Energy_ev	-0.766125
PM7_Electrophilicity_ev	8.117451827378039
OPENEYE_Name	7-(thiomorpholin-4-ium-4-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)C[NH+]8CCSCC8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)C[NH+]1CCSCC1
InChI	1/C28H24N4O2S/c33-27-22-20-17-7-6-15(14-31-9-11-35-12-10-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-5-1-3-16-4-2-8-32(26)25(16)18/h1,3,5-7,13,29H,2,4,8-12,14H2,(H,30,33,34)/p+1/fC28H25N4O2S/h30-31H/q+1
InChI_3D	1S/C28H24N4O2S/c33-27-22-20-17-7-6-15(14-31-9-11-35-12-10-31)13-19(17)29-24(20)26-21(23(22)28(34)30-27)18-5-1-3-16-4-2-8-32(26)25(16)18/h1,3,5-7,13,29H,2,4,8-12,14H2,(H,30,33,34)/p+1
AuxInfo	1/1/N:1,22,4,21,2,5,3,23,24,25,26,27,6,28,14,13,8,7,15,10,9,12,11,17,16,18,20,19,29,31,32,30,34,33,35/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;s22;;;s24;s25;s14;s15s17;s16s18s23;s19s20;s24s25s28;d19;d20;s26s27;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:8.9394,-6.7962,0;7.9401,-6.7603,0;2.9322,-4.3119,0;9.4702,-5.9487,0;2.2902,-3.5452,0;3.6181,-2.4331,0;7.4714,-5.8769,0;3.9172,-4.1392,0;6.5014,-5.6341,0;4.7046,-4.7556,0;5.6718,-6.1925,0;4.7734,-5.7532,0;9.0015,-5.0653,0;2.6331,-2.6058,0;4.2601,-3.1998,0;8.0022,-5.0294,0;5.5342,-4.1972,0;6.4326,-4.6364,0;5.5317,-7.1826,0;4.0781,-6.4719,0;9.3301,-3.9173,0;8.688,-3.1507,0;7.7031,-3.3234,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;5.2595,-3.2357,0;7.3601,-4.2627,0;4.5467,-7.3553,0;.8675,-.4975,0;6.2503,-7.8779,0;3.0879,-6.3318,0;.8675,1.5129,0;9.1737,-7.2379,0;7.6747,-7.1841,0;2.7608,-4.7815,0;9.9698,-5.9666,0;1.7977,-3.6315,0;3.7896,-1.9635,0;9.6518,-3.5346,0;9.7629,-4.1677,0;8.5175,-2.6807,0;9.1213,-2.9011,0;7.2107,-3.2361,0;7.7035,-2.8234,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.6077,-2.1602,0;2.3744,-1.5181,0;5.5677,-2.842,0;4.3271,-7.8045,0;.5465,-.8808,0;
Duplicates	CHEMBL109838_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p7.sdf