CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189690 (2531790)

Formula C₂₅H₂₇N₅O₅S

MW 509.58

InChIKey QQHCJTGNNMFSKP-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 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.81

logP 3.9948

PSA 146.04

MR 135.669

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.86051

PM7_Total_Energy_ev -6015.64455

PM7_Electronic_Energy_ev -56643.92492

PM7_Dipole_Debye 9.6146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 465.53

PM7_COSMO_Volue_cubic_ang 565.57

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 3.7711591889559966

OPENEYE_Name 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-[(1~{R},5~{S})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,1,3-benzoxadiazol-4-yl]sulfonyl]urea

SMILES c1cc(c2c(c1N3CC4C(C3)C4CO)non2)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6

Canonical_SMILES OC[C@@H]1[C@@H]2[C@H]1CN(C2)c1ccc(c2c1non2)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2c1CCC2

InChI 1/C25H27N5O5S/c31-12-19-17-10-30(11-18(17)19)20-7-8-21(24-23(20)27-35-28-24)36(33,34)29-25(32)26-22-15-5-1-3-13(15)9-14-4-2-6-16(14)22/h7-9,17-19,31H,1-6,10-12H2,(H2,26,29,32)/f/h26,29H

InChI_3D 1S/C25H27N5O5S/c31-12-19-17-10-30(11-18(17)19)20-7-8-21(24-23(20)27-35-28-24)36(33,34)29-25(32)26-22-15-5-1-3-13(15)9-14-4-2-6-16(14)22/h7-9,17-19,31H,1-6,10-12H2,(H2,26,29,32)/t17-,18+,19+

AuxInfo 1/1/N:18,19,14,15,16,17,1,2,3,20,21,25,4,5,6,7,22,23,24,10,12,11,8,9,13,29,26,27,30,28,35,31,32,33,34,36/E:(1,2)(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)(33,34)/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;s21s22;s22s23;s24;d8;d9;s10s20s21;s11s13;s13;d13;;;s26s27;s25;s12s30d32d33;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s29;s30;s35;/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;.059,2.0958,0;1.677,2.0958,0;.368,3.0468,0;1.368,3.0468,0;.8681,3.9129,0;-.4724,5.0379,0;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;-1.2384,5.6807,0;.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;-.191,1.6628,0;-.3978,2.2992,0;2.1338,2.2992,0;1.927,1.6628,0;-.0888,3.2502,0;1.8248,3.2501,0;1.2512,4.2343,0;-.7938,4.6549,0;-.151,5.4209,0;1.2989,-5.2539,0;.4337,-3.7535,0;-1.7082,5.5097,0;

Duplicates CHEMBL5189690

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189690.sdf

Formula	C₂₅H₂₇N₅O₅S
MW	509.58
InChIKey	QQHCJTGNNMFSKP-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	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.81
logP	3.9948
PSA	146.04
MR	135.669
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.86051
PM7_Total_Energy_ev	-6015.64455
PM7_Electronic_Energy_ev	-56643.92492
PM7_Dipole_Debye	9.6146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	465.53
PM7_COSMO_Volue_cubic_ang	565.57
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	3.7711591889559966
OPENEYE_Name	1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-[(1~{R},5~{S})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,1,3-benzoxadiazol-4-yl]sulfonyl]urea
SMILES	c1cc(c2c(c1N3CC4C(C3)C4CO)non2)S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6
Canonical_SMILES	OC[C@@H]1[C@@H]2[C@H]1CN(C2)c1ccc(c2c1non2)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2c1CCC2
InChI	1/C25H27N5O5S/c31-12-19-17-10-30(11-18(17)19)20-7-8-21(24-23(20)27-35-28-24)36(33,34)29-25(32)26-22-15-5-1-3-13(15)9-14-4-2-6-16(14)22/h7-9,17-19,31H,1-6,10-12H2,(H2,26,29,32)/f/h26,29H
InChI_3D	1S/C25H27N5O5S/c31-12-19-17-10-30(11-18(17)19)20-7-8-21(24-23(20)27-35-28-24)36(33,34)29-25(32)26-22-15-5-1-3-13(15)9-14-4-2-6-16(14)22/h7-9,17-19,31H,1-6,10-12H2,(H2,26,29,32)/t17-,18+,19+
AuxInfo	1/1/N:18,19,14,15,16,17,1,2,3,20,21,25,4,5,6,7,22,23,24,10,12,11,8,9,13,29,26,27,30,28,35,31,32,33,34,36/E:(1,2)(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)(33,34)/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;s21s22;s22s23;s24;d8;d9;s10s20s21;s11s13;s13;d13;;;s26s27;s25;s12s30d32d33;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s29;s30;s35;/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;.059,2.0958,0;1.677,2.0958,0;.368,3.0468,0;1.368,3.0468,0;.8681,3.9129,0;-.4724,5.0379,0;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;-1.2384,5.6807,0;.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;-.191,1.6628,0;-.3978,2.2992,0;2.1338,2.2992,0;1.927,1.6628,0;-.0888,3.2502,0;1.8248,3.2501,0;1.2512,4.2343,0;-.7938,4.6549,0;-.151,5.4209,0;1.2989,-5.2539,0;.4337,-3.7535,0;-1.7082,5.5097,0;
Duplicates	CHEMBL5189690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189690.sdf