CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192527_p7 (2534921)

Formula C₃₀H₄₂N₉O₇S

MW 672.78

InChIKey GSIDFCOQKJFHGK-RKPYZYBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 0.04

logP 3.0568

PSA 209.73

MR 177.547

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.34766

PM7_Total_Energy_ev -8163.03658

PM7_Electronic_Energy_ev -81861.20123

PM7_Dipole_Debye 47.49896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 648.81

PM7_COSMO_Volue_cubic_ang 763.31

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 6.181

PM7_Global_Hardness_ev 3.0905

PM7_Global_Softness_ev 0.32357223750202235

PM7_Chemical_Potential_ev -7.4215

PM7_Electronigativity_ev 7.4215

PM7_Back_Donation_Energy_ev -0.772625

PM7_Electrophilicity_ev 8.910962991425336

OPENEYE_Name 2-morpholin-4-ium-4-ylethyl (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)OCC[NH+]4CCOCC4)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)OCC[NH+]1CCOCC1

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)/p+1/fC30H42N9O7S/h34,37H,31H2/q+1

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)/p+1/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-9.8034,7.0168,0;-8.1203,7.4381,0;-10.0475,7.9919,0;-8.3644,8.4132,0;-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;-8.841,6.7448,0;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;-9.3293,8.695,0;.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;-9.8542,6.5194,0;-10.3021,6.9809,0;-7.6635,7.6415,0;-7.8411,7.0233,0;-10.5037,7.7872,0;-10.3291,8.405,0;-8.3107,8.9103,0;-7.8656,8.4476,0;-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;-9.0593,6.295,0;

Duplicates CHEMBL5192527_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p7.sdf

Formula	C₃₀H₄₂N₉O₇S
MW	672.78
InChIKey	GSIDFCOQKJFHGK-RKPYZYBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	0.04
logP	3.0568
PSA	209.73
MR	177.547
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.34766
PM7_Total_Energy_ev	-8163.03658
PM7_Electronic_Energy_ev	-81861.20123
PM7_Dipole_Debye	47.49896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	648.81
PM7_COSMO_Volue_cubic_ang	763.31
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	6.181
PM7_Global_Hardness_ev	3.0905
PM7_Global_Softness_ev	0.32357223750202235
PM7_Chemical_Potential_ev	-7.4215
PM7_Electronigativity_ev	7.4215
PM7_Back_Donation_Energy_ev	-0.772625
PM7_Electrophilicity_ev	8.910962991425336
OPENEYE_Name	2-morpholin-4-ium-4-ylethyl (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)OCC[NH+]4CCOCC4)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)OCC[NH+]1CCOCC1
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)/p+1/fC30H42N9O7S/h34,37H,31H2/q+1
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)/p+1/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-9.8034,7.0168,0;-8.1203,7.4381,0;-10.0475,7.9919,0;-8.3644,8.4132,0;-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;-8.841,6.7448,0;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;-9.3293,8.695,0;.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;-9.8542,6.5194,0;-10.3021,6.9809,0;-7.6635,7.6415,0;-7.8411,7.0233,0;-10.5037,7.7872,0;-10.3291,8.405,0;-8.3107,8.9103,0;-7.8656,8.4476,0;-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;-9.0593,6.295,0;
Duplicates	CHEMBL5192527_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192527_p7.sdf