CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109838_p0 (10599)

Formula C₂₈H₂₄N₄O₂S

MW 480.58

InChIKey CYKPPNRVHKJXHI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 8

Number_Bonds 66

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.5014

PSA 99.19

MR 149.792

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.15445

PM7_Total_Energy_ev -5273.47005

PM7_Electronic_Energy_ev -49200.78832

PM7_Dipole_Debye 8.54868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 452.27

PM7_COSMO_Volue_cubic_ang 539.44

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 6.717

PM7_Global_Hardness_ev 3.3585

PM7_Global_Softness_ev 0.2977519726068185

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.839625

PM7_Electrophilicity_ev 3.3216394595801697

OPENEYE_Name 7-(thiomorpholinomethyl)-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)CN8CCSCC8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)CN1CCSCC1

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)/f/h30H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0119,-9.759,0;2.2688,-9.0899,0;.0015,-3.9975,0;3.963,-9.45,0;.0015,-2.9975,0;1.7335,-2.9975,0;2.4767,-8.1118,0;.8675,-4.4975,0;1.8889,-7.3027,0;1.0754,-5.4756,0;.8944,-7.1982,0;.4876,-6.2847,0;4.1709,-8.4719,0;.8675,-2.4975,0;1.7335,-3.9975,0;3.4277,-7.8027,0;2.0699,-5.5802,0;2.4767,-6.4937,0;.1512,-7.8673,0;-.5069,-6.3892,0;5.1598,-7.8027,0;5.1598,-6.8027,0;4.2938,-6.3027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;2.4767,-4.6666,0;3.4277,-6.8027,0;-.7148,-7.3673,0;.8675,-.4975,0;.2558,-8.8619,0;-1.176,-5.6461,0;.8675,1.5129,0;2.908,-10.2481,0;1.7932,-9.2444,0;-.4315,-4.2475,0;4.3345,-9.7846,0;-.4315,-2.7475,0;2.1665,-2.7475,0;5.6522,-7.7159,0;5.3308,-8.2726,0;5.3308,-6.3329,0;5.6522,-6.8896,0;3.9724,-5.9197,0;4.6151,-5.9197,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;2.9657,-4.5627,0;-1.1716,-7.5707,0;

Duplicates CHEMBL109838_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p0.sdf

Formula	C₂₈H₂₄N₄O₂S
MW	480.58
InChIKey	CYKPPNRVHKJXHI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	8
Number_Bonds	66
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.5014
PSA	99.19
MR	149.792
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.15445
PM7_Total_Energy_ev	-5273.47005
PM7_Electronic_Energy_ev	-49200.78832
PM7_Dipole_Debye	8.54868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	452.27
PM7_COSMO_Volue_cubic_ang	539.44
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	6.717
PM7_Global_Hardness_ev	3.3585
PM7_Global_Softness_ev	0.2977519726068185
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.839625
PM7_Electrophilicity_ev	3.3216394595801697
OPENEYE_Name	7-(thiomorpholinomethyl)-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)CN8CCSCC8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)CN1CCSCC1
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)/f/h30H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.0119,-9.759,0;2.2688,-9.0899,0;.0015,-3.9975,0;3.963,-9.45,0;.0015,-2.9975,0;1.7335,-2.9975,0;2.4767,-8.1118,0;.8675,-4.4975,0;1.8889,-7.3027,0;1.0754,-5.4756,0;.8944,-7.1982,0;.4876,-6.2847,0;4.1709,-8.4719,0;.8675,-2.4975,0;1.7335,-3.9975,0;3.4277,-7.8027,0;2.0699,-5.5802,0;2.4767,-6.4937,0;.1512,-7.8673,0;-.5069,-6.3892,0;5.1598,-7.8027,0;5.1598,-6.8027,0;4.2938,-6.3027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;2.4767,-4.6666,0;3.4277,-6.8027,0;-.7148,-7.3673,0;.8675,-.4975,0;.2558,-8.8619,0;-1.176,-5.6461,0;.8675,1.5129,0;2.908,-10.2481,0;1.7932,-9.2444,0;-.4315,-4.2475,0;4.3345,-9.7846,0;-.4315,-2.7475,0;2.1665,-2.7475,0;5.6522,-7.7159,0;5.3308,-8.2726,0;5.3308,-6.3329,0;5.6522,-6.8896,0;3.9724,-5.9197,0;4.6151,-5.9197,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;2.9657,-4.5627,0;-1.1716,-7.5707,0;
Duplicates	CHEMBL109838_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109838_p0.sdf