CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192527_p0 (2534920)

Formula C₃₀H₄₁N₉O₇S

MW 671.77

InChIKey GSIDFCOQKJFHGK-YOZYBTIINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 94

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 16

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 0.04

logP 2.8426

PSA 208.53

MR 176.584

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.4867

PM7_Total_Energy_ev -8156.05145

PM7_Electronic_Energy_ev -81443.62343

PM7_Dipole_Debye 5.8076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 647.4

PM7_COSMO_Volue_cubic_ang 759.42

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.1461833333333336

OPENEYE_Name 2-morpholinoethyl (3~{S})-3-[[3-[(1~{R},3~{S},4~{S})-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-yl]amino]spiro[indane-1,4'-piperidine]-1'-carboxylate

SMILES c1ccc2c(c1)C(CC23CCN(CC3)C(=O)OCCN4CCOCC4)Nc5c6c(ncn5)n(nn6)C7CC(C(C7)O)COS(=O)(=O)N

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@H]1CC2(c3c1cccc3)CCN(CC2)C(=O)OCCN1CCOCC1

InChI 1/C30H41N9O7S/c31-47(42,43)46-18-20-15-21(16-25(20)40)39-28-26(35-36-39)27(32-19-33-28)34-24-17-30(23-4-2-1-3-22(23)24)5-7-38(8-6-30)29(41)45-14-11-37-9-12-44-13-10-37/h1-4,19-21,24-25,40H,5-18H2,(H2,31,42,43)(H,32,33,34)/f/h34H,31H2

InChI_3D 1S/C30H41N9O7S/c31-47(42,43)46-18-20-15-21(16-25(20)40)39-28-26(35-36-39)27(32-19-33-28)34-24-17-30(23-4-2-1-3-22(23)24)5-7-38(8-6-30)29(41)45-14-11-37-9-12-44-13-10-37/h1-4,19-21,24-25,40H,5-18H2,(H2,31,42,43)(H,32,33,34)/t20-,21+,24-,25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,17,18,19,20,29,21,22,30,15,16,14,28,5,24,25,6,7,23,26,8,10,9,11,27,38,32,31,39,33,34,37,36,35,44,40,41,42,43,45,46,47/E:(5,6)(7,8)(9,10)(12,13)(42,43)/F:m/E:m/CRV:47.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;;;s19;s20;s6s14;s15;s15s16;s16s24;s7s12s13s14;s24;;s29;d5s9;s5d10;s8;d33;s9s25s34;s11s17s18;s19s20s29;;s10s23;d11;;;s21s22;s26;s11s30;s28;s38d41d42s46;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s38;s38;s39;s44;/rC:.4735,3.7021,0;-.1143,4.5111,0;.0668,2.7885,0;-1.1088,4.4066,0;-.868,-1.5137,0;-.9278,2.684,0;-1.5155,3.493,0;.868,-.5079,0;.868,-1.515,0;;-4.8937,4.9474,0;-2.3621,4.1785,0;-3.3801,2.7773,0;-2.4666,2.184,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-3.1711,4.7663,0;-4.1892,3.3651,0;-9.1466,5.8946,0;-8.1268,7.2982,0;-9.9599,6.4854,0;-8.94,7.8891,0;-1.5155,1.875,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;-2.4666,3.184,0;3.6127,-6.1321,0;-7.4252,5.7162,0;-6.6162,5.1284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-4.0846,4.3596,0;-8.2342,6.304,0;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;-9.8607,7.4857,0;.7437,-6.3598,0;-5.8072,4.5406,0;4.4217,-6.7199,0;5.2308,-7.3076,0;.9708,3.7544,0;.0891,4.9679,0;.3607,2.384,0;-1.4027,4.8111,0;-1.3007,-1.7643,0;-2.1429,4.6279,0;-1.8814,4.0407,0;-3.1006,2.3628,0;-3.7398,2.43,0;-2.5706,1.6949,0;-2.9639,2.2363,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-3.4507,5.1808,0;-2.8114,5.1137,0;-4.4083,2.9157,0;-4.6698,3.5029,0;-8.8662,5.4806,0;-9.506,5.5469,0;-7.9072,7.7474,0;-7.6465,7.1595,0;-10.1782,6.0356,0;-10.441,6.6214,0;-9.218,8.3047,0;-8.5797,8.2357,0;-1.7189,1.4182,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-7.7191,5.3117,0;-7.1313,6.1207,0;-6.3223,5.5329,0;-6.9101,4.7239,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;

Duplicates CHEMBL5192527_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p0.sdf

Formula	C₃₀H₄₁N₉O₇S
MW	671.77
InChIKey	GSIDFCOQKJFHGK-YOZYBTIINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	94
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	16
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	0.04
logP	2.8426
PSA	208.53
MR	176.584
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.4867
PM7_Total_Energy_ev	-8156.05145
PM7_Electronic_Energy_ev	-81443.62343
PM7_Dipole_Debye	5.8076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	647.4
PM7_COSMO_Volue_cubic_ang	759.42
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.1461833333333336
OPENEYE_Name	2-morpholinoethyl (3~{S})-3-[[3-[(1~{R},3~{S},4~{S})-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-yl]amino]spiro[indane-1,4'-piperidine]-1'-carboxylate
SMILES	c1ccc2c(c1)C(CC23CCN(CC3)C(=O)OCCN4CCOCC4)Nc5c6c(ncn5)n(nn6)C7CC(C(C7)O)COS(=O)(=O)N
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@H]1CC2(c3c1cccc3)CCN(CC2)C(=O)OCCN1CCOCC1
InChI	1/C30H41N9O7S/c31-47(42,43)46-18-20-15-21(16-25(20)40)39-28-26(35-36-39)27(32-19-33-28)34-24-17-30(23-4-2-1-3-22(23)24)5-7-38(8-6-30)29(41)45-14-11-37-9-12-44-13-10-37/h1-4,19-21,24-25,40H,5-18H2,(H2,31,42,43)(H,32,33,34)/f/h34H,31H2
InChI_3D	1S/C30H41N9O7S/c31-47(42,43)46-18-20-15-21(16-25(20)40)39-28-26(35-36-39)27(32-19-33-28)34-24-17-30(23-4-2-1-3-22(23)24)5-7-38(8-6-30)29(41)45-14-11-37-9-12-44-13-10-37/h1-4,19-21,24-25,40H,5-18H2,(H2,31,42,43)(H,32,33,34)/t20-,21+,24-,25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,17,18,19,20,29,21,22,30,15,16,14,28,5,24,25,6,7,23,26,8,10,9,11,27,38,32,31,39,33,34,37,36,35,44,40,41,42,43,45,46,47/E:(5,6)(7,8)(9,10)(12,13)(42,43)/F:m/E:m/CRV:47.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;;;s19;s20;s6s14;s15;s15s16;s16s24;s7s12s13s14;s24;;s29;d5s9;s5d10;s8;d33;s9s25s34;s11s17s18;s19s20s29;;s10s23;d11;;;s21s22;s26;s11s30;s28;s38d41d42s46;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s38;s38;s39;s44;/rC:.4735,3.7021,0;-.1143,4.5111,0;.0668,2.7885,0;-1.1088,4.4066,0;-.868,-1.5137,0;-.9278,2.684,0;-1.5155,3.493,0;.868,-.5079,0;.868,-1.515,0;;-4.8937,4.9474,0;-2.3621,4.1785,0;-3.3801,2.7773,0;-2.4666,2.184,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-3.1711,4.7663,0;-4.1892,3.3651,0;-9.1466,5.8946,0;-8.1268,7.2982,0;-9.9599,6.4854,0;-8.94,7.8891,0;-1.5155,1.875,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;-2.4666,3.184,0;3.6127,-6.1321,0;-7.4252,5.7162,0;-6.6162,5.1284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-4.0846,4.3596,0;-8.2342,6.304,0;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;-9.8607,7.4857,0;.7437,-6.3598,0;-5.8072,4.5406,0;4.4217,-6.7199,0;5.2308,-7.3076,0;.9708,3.7544,0;.0891,4.9679,0;.3607,2.384,0;-1.4027,4.8111,0;-1.3007,-1.7643,0;-2.1429,4.6279,0;-1.8814,4.0407,0;-3.1006,2.3628,0;-3.7398,2.43,0;-2.5706,1.6949,0;-2.9639,2.2363,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-3.4507,5.1808,0;-2.8114,5.1137,0;-4.4083,2.9157,0;-4.6698,3.5029,0;-8.8662,5.4806,0;-9.506,5.5469,0;-7.9072,7.7474,0;-7.6465,7.1595,0;-10.1782,6.0356,0;-10.441,6.6214,0;-9.218,8.3047,0;-8.5797,8.2357,0;-1.7189,1.4182,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-7.7191,5.3117,0;-7.1313,6.1207,0;-6.3223,5.5329,0;-6.9101,4.7239,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;
Duplicates	CHEMBL5192527_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p0.sdf