CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189807_p7 (2531932)

Formula C₂₁H₂₉N₈O₄S

MW 489.57

InChIKey HVYXBVYVVDINDV-PVVJCXILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.32

logP 0.8299

PSA 170.96

MR 125.439

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.15968

PM7_Total_Energy_ev -5810.0468

PM7_Electronic_Energy_ev -52675.33599

PM7_Dipole_Debye 23.15719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.005

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 463.76

PM7_COSMO_Volue_cubic_ang 550.51

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 12.005

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -7.928

PM7_Electronigativity_ev 7.928

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 7.7082639195486875

OPENEYE_Name [(1~{R},2~{S})-1-[[3-[(1~{R},3~{S},4~{S})-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-yl]amino]indan-2-yl]-dimethyl-ammonium

SMILES c1ccc2c(c1)CC(C2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N)[NH+](C)C

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@@H]1c2ccccc2C[C@@H]1[NH+](C)C

InChI 1/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/p+1/fC21H29N8O4S/h25,28H,22H2/q+1

InChI_3D 1S/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/p+1/t13-,14+,16-,17-,18+/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,12,11,13,21,5,6,15,16,7,17,18,14,8,10,9,27,23,22,28,24,25,29,26,32,30,31,33,34/E:(1,2)(31,32)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;;;s15;d5s9;s5d10;s8;d24;s9s16s25;;s10s14;s17s19s20;;;s18;s21;s27d30d31s33;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;s28;s32;s29;/rC:3.5599,2.8183,0;3.5598,1.8125,0;2.6919,3.3262,0;2.6918,1.3146,0;-.868,-1.5137,0;1.8239,2.8184,0;1.8238,1.8113,0;.868,-.5079,0;.868,-1.515,0;;.8661,3.1294,0;2.8662,-4.3588,0;1.3841,-3.7001,0;.866,1.5,0;2.1968,-5.1036,0;2.3665,-3.4907,0;.2741,2.3148,0;1.2839,-4.6953,0;-1.6955,2.7429,0;-1.7694,4.1552,0;3.6127,-6.1321,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;6.0398,-7.8953,0;0,1,0;-1.0263,3.486,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;3.9936,3.067,0;3.9925,1.5619,0;2.6919,3.8262,0;2.6921,.8146,0;-1.3007,-1.7643,0;1.0694,3.5862,0;.4331,3.3794,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;1.0694,1.0432,0;1.9465,-5.5364,0;2.8234,-3.2876,0;-.0975,1.9803,0;.7946,-4.5925,0;-1.324,2.4083,0;-2.0671,3.0775,0;-2.0301,2.3714,0;-2.104,3.7836,0;-1.4348,4.5267,0;-2.1409,4.4898,0;3.9065,-5.7276,0;3.3188,-6.5367,0;6.4966,-7.6919,0;5.9876,-8.3926,0;-.433,1.25,0;.2547,-6.464,0;-.6917,3.8575,0;

Duplicates CHEMBL5189807_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p7.sdf

Formula	C₂₁H₂₉N₈O₄S
MW	489.57
InChIKey	HVYXBVYVVDINDV-PVVJCXILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.32
logP	0.8299
PSA	170.96
MR	125.439
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.15968
PM7_Total_Energy_ev	-5810.0468
PM7_Electronic_Energy_ev	-52675.33599
PM7_Dipole_Debye	23.15719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.005
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	463.76
PM7_COSMO_Volue_cubic_ang	550.51
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	12.005
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-7.928
PM7_Electronigativity_ev	7.928
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	7.7082639195486875
OPENEYE_Name	[(1~{R},2~{S})-1-[[3-[(1~{R},3~{S},4~{S})-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-yl]amino]indan-2-yl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)CC(C2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N)[NH+](C)C
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@@H]1c2ccccc2C[C@@H]1[NH+](C)C
InChI	1/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/p+1/fC21H29N8O4S/h25,28H,22H2/q+1
InChI_3D	1S/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/p+1/t13-,14+,16-,17-,18+/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,12,11,13,21,5,6,15,16,7,17,18,14,8,10,9,27,23,22,28,24,25,29,26,32,30,31,33,34/E:(1,2)(31,32)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;;;s15;d5s9;s5d10;s8;d24;s9s16s25;;s10s14;s17s19s20;;;s18;s21;s27d30d31s33;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;s28;s32;s29;/rC:3.5599,2.8183,0;3.5598,1.8125,0;2.6919,3.3262,0;2.6918,1.3146,0;-.868,-1.5137,0;1.8239,2.8184,0;1.8238,1.8113,0;.868,-.5079,0;.868,-1.515,0;;.8661,3.1294,0;2.8662,-4.3588,0;1.3841,-3.7001,0;.866,1.5,0;2.1968,-5.1036,0;2.3665,-3.4907,0;.2741,2.3148,0;1.2839,-4.6953,0;-1.6955,2.7429,0;-1.7694,4.1552,0;3.6127,-6.1321,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;6.0398,-7.8953,0;0,1,0;-1.0263,3.486,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;3.9936,3.067,0;3.9925,1.5619,0;2.6919,3.8262,0;2.6921,.8146,0;-1.3007,-1.7643,0;1.0694,3.5862,0;.4331,3.3794,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;1.0694,1.0432,0;1.9465,-5.5364,0;2.8234,-3.2876,0;-.0975,1.9803,0;.7946,-4.5925,0;-1.324,2.4083,0;-2.0671,3.0775,0;-2.0301,2.3714,0;-2.104,3.7836,0;-1.4348,4.5267,0;-2.1409,4.4898,0;3.9065,-5.7276,0;3.3188,-6.5367,0;6.4966,-7.6919,0;5.9876,-8.3926,0;-.433,1.25,0;.2547,-6.464,0;-.6917,3.8575,0;
Duplicates	CHEMBL5189807_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p7.sdf