CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112226_s0_p7 (13389)

Formula C₂₄H₃₃N₄O₅S

MW 489.61

InChIKey DUODXDGYMZDGLF-VKSISGGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 1.7578

PSA 120.17

MR 142.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.54748

PM7_Total_Energy_ev -5784.82721

PM7_Electronic_Energy_ev -52033.8749

PM7_Dipole_Debye 11.65014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.533

PM7_LUMO_Energy_ev -4.001

PM7_COSMO_Area_square_ang 479.76

PM7_COSMO_Volue_cubic_ang 568.56

PM7_Electron_Affinity_ev 4.001

PM7_Ionization_Energy_ev 12.533

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -8.267

PM7_Electronigativity_ev 8.267

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 8.010230778246601

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

SMILES c1ccc2c(c1)C(=NS2(=O)=O)N3CC[NH+](CC3)CCCCN4C(=O)CC5(CCCC5)C(C4=O)O

Canonical_SMILES O=C1CC2(CCCC2)[C@@H](C(=O)N1CCCC[N@@H+]1CCN(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/p+1/fC24H33N4O5S/h26H/q+1

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/p+1/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-10.5056,.7669,0;-11.0382,1.6201,0;-9.5056,.8041,0;-10.5708,2.5106,0;-9.0323,1.685,0;-9.5655,2.5393,0;-8.0549,1.9281,0;.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;-6.3503,1.629,0;-7.4661,.3007,0;-5.5807,.9826,0;-6.6965,-.3458,0;1.5163,.8746,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-7.9842,2.9328,0;-7.2892,1.2849,0;;-5.75,-.008,0;.0094,-1.7362,0;.0082,1.7411,0;-9.7464,3.87,0;-8.4478,4.1931,0;1.3439,1.8596,0;-8.9177,3.3103,0;-10.7399,.3252,0;-11.5378,1.6015,0;-9.2411,.3798,0;-10.8355,2.9347,0;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;-6.6009,2.0617,0;-5.9674,1.9506,0;-7.7167,-.132,0;-7.9355,.4728,0;-5.3313,1.4159,0;-5.1103,.8131,0;-6.4484,-.7799,0;-7.0803,-.6662,0;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;-5.6644,-.5006,0;

Duplicates CHEMBL112226_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p7.sdf

Formula	C₂₄H₃₃N₄O₅S
MW	489.61
InChIKey	DUODXDGYMZDGLF-VKSISGGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	1.7578
PSA	120.17
MR	142.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.54748
PM7_Total_Energy_ev	-5784.82721
PM7_Electronic_Energy_ev	-52033.8749
PM7_Dipole_Debye	11.65014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.533
PM7_LUMO_Energy_ev	-4.001
PM7_COSMO_Area_square_ang	479.76
PM7_COSMO_Volue_cubic_ang	568.56
PM7_Electron_Affinity_ev	4.001
PM7_Ionization_Energy_ev	12.533
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-8.267
PM7_Electronigativity_ev	8.267
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	8.010230778246601
OPENEYE_Name	(10~{S})-8-[4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butyl]-10-hydroxy-8-azaspiro[4.5]decane-7,9-dione
SMILES	c1ccc2c(c1)C(=NS2(=O)=O)N3CC[NH+](CC3)CCCCN4C(=O)CC5(CCCC5)C(C4=O)O
Canonical_SMILES	O=C1CC2(CCCC2)[C@@H](C(=O)N1CCCC[N@@H+]1CCN(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/p+1/fC24H33N4O5S/h26H/q+1
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/p+1/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-10.5056,.7669,0;-11.0382,1.6201,0;-9.5056,.8041,0;-10.5708,2.5106,0;-9.0323,1.685,0;-9.5655,2.5393,0;-8.0549,1.9281,0;.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;-6.3503,1.629,0;-7.4661,.3007,0;-5.5807,.9826,0;-6.6965,-.3458,0;1.5163,.8746,0;2.0197,-.0049,0;-2,-.0028,0;-3,-.0042,0;-1,-.0014,0;-4,-.0056,0;-7.9842,2.9328,0;-7.2892,1.2849,0;;-5.75,-.008,0;.0094,-1.7362,0;.0082,1.7411,0;-9.7464,3.87,0;-8.4478,4.1931,0;1.3439,1.8596,0;-8.9177,3.3103,0;-10.7399,.3252,0;-11.5378,1.6015,0;-9.2411,.3798,0;-10.8355,2.9347,0;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;-6.6009,2.0617,0;-5.9674,1.9506,0;-7.7167,-.132,0;-7.9355,.4728,0;-5.3313,1.4159,0;-5.1103,.8131,0;-6.4484,-.7799,0;-7.0803,-.6662,0;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;-5.6644,-.5006,0;
Duplicates	CHEMBL112226_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112226_s0_p7.sdf