CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188246 (2530210)

Formula C₂₅H₂₇N₅O₅S

MW 509.58

InChIKey CSZDYBUVOMWPBK-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 4.6879

PSA 135.04

MR 135.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.41351

PM7_Total_Energy_ev -6016.46915

PM7_Electronic_Energy_ev -57690.04582

PM7_Dipole_Debye 6.0141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 449.85

PM7_COSMO_Volue_cubic_ang 559.47

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 4.01644071418224

OPENEYE_Name 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-[(1~{R},5~{S})-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2,1,3-benzoxadiazol-4-yl]sulfonyl]urea

SMILES c1cc(c2c(c1N3CC4CCC(C3)O4)non2)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6

Canonical_SMILES O=C(NS(=O)(=O)c1ccc(c2c1non2)N1C[C@@H]2CC[C@H](C1)O2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C25H27N5O5S/c31-25(26-22-18-5-1-3-14(18)11-15-4-2-6-19(15)22)29-36(32,33)21-10-9-20(23-24(21)28-35-27-23)30-12-16-7-8-17(13-30)34-16/h9-11,16-17H,1-8,12-13H2,(H2,26,29,31)/f/h26,29H

InChI_3D 1S/C25H27N5O5S/c31-25(26-22-18-5-1-3-14(18)11-15-4-2-6-19(15)22)29-36(32,33)21-10-9-20(23-24(21)28-35-27-23)30-12-16-7-8-17(13-30)34-16/h9-11,16-17H,1-8,12-13H2,(H2,26,29,31)/t16-,17+

AuxInfo 1/1/N:18,19,14,15,16,17,20,21,1,2,3,22,23,4,5,24,25,6,7,10,12,11,8,9,13,29,26,27,30,28,31,32,33,35,34,36/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)(32,33)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;s4;d5;;s8;d1s8;d6s7;d2s9;;s4;s5;s6;s7;s14s16;s15s17;;s20;;;s20s22;s21s23;d8;d9;s10s22s23;s11s13;s13;d13;;;s26s27;s24s25;s12s30d32d33;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;/rC:;0,-1.0058,0;4.9857,-6.8895,0;4.9871,-5.8872,0;4.1111,-7.3847,0;4.1129,-5.3796,0;3.2455,-6.8821,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;3.2471,-5.88,0;.868,-1.5037,0;1.7326,-4.0042,0;5.7399,-5.2128,0;3.9004,-8.3632,0;4.3257,-4.3916,0;2.5,-7.5499,0;5.331,-4.2883,0;2.9048,-8.4654,0;.369,3.9626,0;1.3746,3.959,0;.0013,2.0067,0;1.7389,2.0091,0;-.0001,3.0123,0;1.7375,3.0147,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;1.7321,-5.0042,0;.8669,-3.5037,0;2.5989,-3.5047,0;1.8674,-2.5043,0;-.1326,-2.5031,0;3.2858,-.5036,0;.81,2.4131,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;5.4175,-7.1416,0;6.1735,-4.9639,0;6.0327,-5.618,0;4.3975,-8.4167,0;3.8991,-8.8632,0;3.8286,-4.3381,0;4.3269,-3.8916,0;2.0664,-7.7988,0;2.2072,-7.1446,0;5.2282,-3.799,0;5.8069,-4.1349,0;3.0076,-8.9548,0;2.4289,-8.6188,0;-.1157,4.0854,0;.4317,4.4587,0;1.3148,4.4554,0;1.8598,4.0795,0;-.1691,1.5366,0;-.4912,2.0928,0;2.2313,2.0962,0;1.9097,1.5392,0;-.4916,3.104,0;2.229,3.1063,0;1.2989,-5.2539,0;.4337,-3.7535,0;

Duplicates CHEMBL5188246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188246.sdf

Formula	C₂₅H₂₇N₅O₅S
MW	509.58
InChIKey	CSZDYBUVOMWPBK-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	4.6879
PSA	135.04
MR	135.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.41351
PM7_Total_Energy_ev	-6016.46915
PM7_Electronic_Energy_ev	-57690.04582
PM7_Dipole_Debye	6.0141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	449.85
PM7_COSMO_Volue_cubic_ang	559.47
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	4.01644071418224
OPENEYE_Name	1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-[(1~{R},5~{S})-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2,1,3-benzoxadiazol-4-yl]sulfonyl]urea
SMILES	c1cc(c2c(c1N3CC4CCC(C3)O4)non2)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6
Canonical_SMILES	O=C(NS(=O)(=O)c1ccc(c2c1non2)N1C[C@@H]2CC[C@H](C1)O2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C25H27N5O5S/c31-25(26-22-18-5-1-3-14(18)11-15-4-2-6-19(15)22)29-36(32,33)21-10-9-20(23-24(21)28-35-27-23)30-12-16-7-8-17(13-30)34-16/h9-11,16-17H,1-8,12-13H2,(H2,26,29,31)/f/h26,29H
InChI_3D	1S/C25H27N5O5S/c31-25(26-22-18-5-1-3-14(18)11-15-4-2-6-19(15)22)29-36(32,33)21-10-9-20(23-24(21)28-35-27-23)30-12-16-7-8-17(13-30)34-16/h9-11,16-17H,1-8,12-13H2,(H2,26,29,31)/t16-,17+
AuxInfo	1/1/N:18,19,14,15,16,17,20,21,1,2,3,22,23,4,5,24,25,6,7,10,12,11,8,9,13,29,26,27,30,28,31,32,33,35,34,36/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)(32,33)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;s4;d5;;s8;d1s8;d6s7;d2s9;;s4;s5;s6;s7;s14s16;s15s17;;s20;;;s20s22;s21s23;d8;d9;s10s22s23;s11s13;s13;d13;;;s26s27;s24s25;s12s30d32d33;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;/rC:;0,-1.0058,0;4.9857,-6.8895,0;4.9871,-5.8872,0;4.1111,-7.3847,0;4.1129,-5.3796,0;3.2455,-6.8821,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;3.2471,-5.88,0;.868,-1.5037,0;1.7326,-4.0042,0;5.7399,-5.2128,0;3.9004,-8.3632,0;4.3257,-4.3916,0;2.5,-7.5499,0;5.331,-4.2883,0;2.9048,-8.4654,0;.369,3.9626,0;1.3746,3.959,0;.0013,2.0067,0;1.7389,2.0091,0;-.0001,3.0123,0;1.7375,3.0147,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;1.7321,-5.0042,0;.8669,-3.5037,0;2.5989,-3.5047,0;1.8674,-2.5043,0;-.1326,-2.5031,0;3.2858,-.5036,0;.81,2.4131,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;5.4175,-7.1416,0;6.1735,-4.9639,0;6.0327,-5.618,0;4.3975,-8.4167,0;3.8991,-8.8632,0;3.8286,-4.3381,0;4.3269,-3.8916,0;2.0664,-7.7988,0;2.2072,-7.1446,0;5.2282,-3.799,0;5.8069,-4.1349,0;3.0076,-8.9548,0;2.4289,-8.6188,0;-.1157,4.0854,0;.4317,4.4587,0;1.3148,4.4554,0;1.8598,4.0795,0;-.1691,1.5366,0;-.4912,2.0928,0;2.2313,2.0962,0;1.9097,1.5392,0;-.4916,3.104,0;2.229,3.1063,0;1.2989,-5.2539,0;.4337,-3.7535,0;
Duplicates	CHEMBL5188246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188246.sdf