CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188300 (2530268)

Formula C₂₇H₃₆N₈O₈S

MW 632.69

InChIKey UBPMFDHRGACICG-ZFUPCAJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 16

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -0.21

logP 1.9257

PSA 236.52

MR 158.705

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.56865

PM7_Total_Energy_ev -7829.49951

PM7_Electronic_Energy_ev -75881.85199

PM7_Dipole_Debye 5.47785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 597.49

PM7_COSMO_Volue_cubic_ang 703.78

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.1267318368332124

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (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)OC(CO)CO)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N

Canonical_SMILES OCC(OC(=O)N1CCC2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N)CO

InChI 1/C27H36N8O8S/c28-44(40,41)42-14-16-9-17(10-22(16)38)35-25-23(32-33-35)24(29-15-30-25)31-21-11-27(20-4-2-1-3-19(20)21)5-7-34(8-6-27)26(39)43-18(12-36)13-37/h1-4,15-18,21-22,36-38H,5-14H2,(H2,28,40,41)(H,29,30,31)/f/h31H,28H2

InChI_3D 1S/C27H36N8O8S/c28-44(40,41)42-14-16-9-17(10-22(16)38)35-25-23(32-33-35)24(29-15-30-25)31-21-11-27(20-4-2-1-3-19(20)21)5-7-34(8-6-27)26(39)43-18(12-36)13-37/h1-4,15-18,21-22,36-38H,5-14H2,(H2,28,40,41)(H,29,30,31)/t16-,17+,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,17,18,15,16,14,25,26,24,5,20,21,27,6,7,19,22,8,10,9,11,23,34,29,28,35,30,31,33,32,40,41,39,36,37,38,43,42,44/E:(5,6)(7,8)(12,13)(36,37)(40,41)/F:m/E:m/CRV:44.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;s6s14;s15;s15s16;s16s20;s7s12s13s14;s20;;;s25s26;d5s9;s5d10;s8;d30;s9s21s31;s11s17s18;;s10s19;d11;;;s22;s25;s26;s11s27;s24;s34d37d38s43;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s34;s35;s39;s40;s41;/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;-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;-6.0284,5.9374,0;-7.204,4.3194,0;-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;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;-5.4406,6.7465,0;-7.7918,3.5104,0;-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;-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;-6.4329,6.2313,0;-5.6239,5.6435,0;-6.7995,4.0255,0;-7.6085,4.6133,0;-7.0207,5.4223,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;-5.644,7.2032,0;-7.5884,3.0536,0;

Duplicates CHEMBL5188300

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188300.sdf

Formula	C₂₇H₃₆N₈O₈S
MW	632.69
InChIKey	UBPMFDHRGACICG-ZFUPCAJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	16
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-0.21
logP	1.9257
PSA	236.52
MR	158.705
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.56865
PM7_Total_Energy_ev	-7829.49951
PM7_Electronic_Energy_ev	-75881.85199
PM7_Dipole_Debye	5.47785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	597.49
PM7_COSMO_Volue_cubic_ang	703.78
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.1267318368332124
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (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)OC(CO)CO)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N
Canonical_SMILES	OCC(OC(=O)N1CCC2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N)CO
InChI	1/C27H36N8O8S/c28-44(40,41)42-14-16-9-17(10-22(16)38)35-25-23(32-33-35)24(29-15-30-25)31-21-11-27(20-4-2-1-3-19(20)21)5-7-34(8-6-27)26(39)43-18(12-36)13-37/h1-4,15-18,21-22,36-38H,5-14H2,(H2,28,40,41)(H,29,30,31)/f/h31H,28H2
InChI_3D	1S/C27H36N8O8S/c28-44(40,41)42-14-16-9-17(10-22(16)38)35-25-23(32-33-35)24(29-15-30-25)31-21-11-27(20-4-2-1-3-19(20)21)5-7-34(8-6-27)26(39)43-18(12-36)13-37/h1-4,15-18,21-22,36-38H,5-14H2,(H2,28,40,41)(H,29,30,31)/t16-,17+,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,17,18,15,16,14,25,26,24,5,20,21,27,6,7,19,22,8,10,9,11,23,34,29,28,35,30,31,33,32,40,41,39,36,37,38,43,42,44/E:(5,6)(7,8)(12,13)(36,37)(40,41)/F:m/E:m/CRV:44.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;s6s14;s15;s15s16;s16s20;s7s12s13s14;s20;;;s25s26;d5s9;s5d10;s8;d30;s9s21s31;s11s17s18;;s10s19;d11;;;s22;s25;s26;s11s27;s24;s34d37d38s43;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s34;s35;s39;s40;s41;/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;-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;-6.0284,5.9374,0;-7.204,4.3194,0;-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;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;-5.4406,6.7465,0;-7.7918,3.5104,0;-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;-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;-6.4329,6.2313,0;-5.6239,5.6435,0;-6.7995,4.0255,0;-7.6085,4.6133,0;-7.0207,5.4223,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;-5.644,7.2032,0;-7.5884,3.0536,0;
Duplicates	CHEMBL5188300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188300.sdf