CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112226_s0_p0 (13388)

Formula C₂₄H₃₂N₄O₅S

MW 488.6

InChIKey DUODXDGYMZDGLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 1.5436

PSA 118.97

MR 141.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.10315

PM7_Total_Energy_ev -5777.65036

PM7_Electronic_Energy_ev -51379.54054

PM7_Dipole_Debye 5.92927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 478.98

PM7_COSMO_Volue_cubic_ang 565.61

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.356878560480266

OPENEYE_Name (10~{S})-8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-10-hydroxy-8-azaspiro[4.5]decane-7,9-dione

SMILES c1ccc2c(c1)C(=NS2(=O)=O)N3CCN(CC3)CCCCN4C(=O)CC5(CCCC5)C(C4=O)O

Canonical_SMILES O=C1CC2(CCCC2)[C@@H](C(=O)N1CCCCN1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2)O

InChI 1/C24H32N4O5S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)34(32,33)25-22/h1-2,7-8,21,30H,3-6,9-17H2

InChI_3D 1S/C24H32N4O5S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)34(32,33)25-22/h1-2,7-8,21,30H,3-6,9-17H2/t21-/m1/s1

AuxInfo 1/0/N:1,2,11,12,22,21,3,4,13,14,24,23,17,18,15,16,10,5,6,8,19,7,9,20,25,28,26,27,29,33,30,31,32,34/E:(3,4)(9,10)(13,14)(15,16)(32,33)/CRV:34.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;;s11;s11;s12;;;s15;s16;s9;s10s13s14s19;;s21;s21;s22;d7;s7s15s16;s8s9s23;s17s18s24;d8;d9;;;s19;s6s25d31d32;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s33;/rC:-9.1364,-2.4782,0;-10.0934,-2.1687,0;-8.3956,-1.8054,0;-10.3096,-1.1866,0;-8.6011,-.8268,0;-9.5593,-.5169,0;-8.0102,-.0112,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.5138,.8583,0;-6.5114,-.8765,0;-5.5087,.8597,0;-5.5063,-.8751,0;1.5163,.8746,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-8.6033,.8028,0;-7.0102,-.0098,0;;-5,-.007,0;.0094,-1.7362,0;.0082,1.7411,0;-10.5549,.3842,0;-9.7699,1.4679,0;1.3439,1.8596,0;-9.5606,.4901,0;-9.031,-2.9669,0;-10.4635,-2.5049,0;-7.9199,-1.9595,0;-10.7854,-1.0328,0;1.9857,-1.0412,0;1.4288,-1.3613,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;-6.9842,1.0278,0;-6.4281,1.3509,0;-6.4243,-1.3689,0;-6.9813,-1.0473,0;-5.5972,1.3518,0;-5.0398,1.0332,0;-5.0369,-1.0473,0;-5.5934,-1.3674,0;1.9866,1.0444,0;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-3.9993,-.5056,0;-4.0007,.4944,0;1.7273,2.1805,0;

Duplicates CHEMBL112226_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p0.sdf

Formula	C₂₄H₃₂N₄O₅S
MW	488.6
InChIKey	DUODXDGYMZDGLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	1.5436
PSA	118.97
MR	141.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.10315
PM7_Total_Energy_ev	-5777.65036
PM7_Electronic_Energy_ev	-51379.54054
PM7_Dipole_Debye	5.92927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	478.98
PM7_COSMO_Volue_cubic_ang	565.61
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.356878560480266
OPENEYE_Name	(10~{S})-8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-10-hydroxy-8-azaspiro[4.5]decane-7,9-dione
SMILES	c1ccc2c(c1)C(=NS2(=O)=O)N3CCN(CC3)CCCCN4C(=O)CC5(CCCC5)C(C4=O)O
Canonical_SMILES	O=C1CC2(CCCC2)[C@@H](C(=O)N1CCCCN1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2)O
InChI	1/C24H32N4O5S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)34(32,33)25-22/h1-2,7-8,21,30H,3-6,9-17H2
InChI_3D	1S/C24H32N4O5S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)34(32,33)25-22/h1-2,7-8,21,30H,3-6,9-17H2/t21-/m1/s1
AuxInfo	1/0/N:1,2,11,12,22,21,3,4,13,14,24,23,17,18,15,16,10,5,6,8,19,7,9,20,25,28,26,27,29,33,30,31,32,34/E:(3,4)(9,10)(13,14)(15,16)(32,33)/CRV:34.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;;s11;s11;s12;;;s15;s16;s9;s10s13s14s19;;s21;s21;s22;d7;s7s15s16;s8s9s23;s17s18s24;d8;d9;;;s19;s6s25d31d32;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s33;/rC:-9.1364,-2.4782,0;-10.0934,-2.1687,0;-8.3956,-1.8054,0;-10.3096,-1.1866,0;-8.6011,-.8268,0;-9.5593,-.5169,0;-8.0102,-.0112,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;3.575,-.5016,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;-6.5138,.8583,0;-6.5114,-.8765,0;-5.5087,.8597,0;-5.5063,-.8751,0;1.5163,.8746,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-8.6033,.8028,0;-7.0102,-.0098,0;;-5,-.007,0;.0094,-1.7362,0;.0082,1.7411,0;-10.5549,.3842,0;-9.7699,1.4679,0;1.3439,1.8596,0;-9.5606,.4901,0;-9.031,-2.9669,0;-10.4635,-2.5049,0;-7.9199,-1.9595,0;-10.7854,-1.0328,0;1.9857,-1.0412,0;1.4288,-1.3613,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;-6.9842,1.0278,0;-6.4281,1.3509,0;-6.4243,-1.3689,0;-6.9813,-1.0473,0;-5.5972,1.3518,0;-5.0398,1.0332,0;-5.0369,-1.0473,0;-5.5934,-1.3674,0;1.9866,1.0444,0;-2.0007,.4972,0;-1.9993,-.5028,0;-2.9993,-.5042,0;-3.0007,.4958,0;-1.0007,.4986,0;-.9993,-.5014,0;-3.9993,-.5056,0;-4.0007,.4944,0;1.7273,2.1805,0;
Duplicates	CHEMBL112226_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p0.sdf