CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188093_p7 (2530034)

Formula C₂₄H₃₃N₈O₄S

MW 529.64

InChIKey CSHUTMOBESIZLB-CDHRNPDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

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 2

XLogP3 0

XLogP 1.22

logP 3.2799

PSA 170.96

MR 141.249

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.48981

PM7_Total_Energy_ev -6232.84934

PM7_Electronic_Energy_ev -58812.43971

PM7_Dipole_Debye 34.80245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.135

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 504.82

PM7_COSMO_Volue_cubic_ang 600.59

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 11.135

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -7.469

PM7_Electronigativity_ev 7.469

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 7.608559874522641

OPENEYE_Name [(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[[(1~{S})-1'-methylspiro[indane-3,4'-piperidin-1-ium]-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]methyl sulfamate

SMILES c1ccc2c(c1)C(CC23CC[NH+](CC3)C)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N

Canonical_SMILES C[N@@H+]1CC[C@@]2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N

InChI 1/C24H32N8O4S/c1-31-8-6-24(7-9-31)12-19(17-4-2-3-5-18(17)24)28-22-21-23(27-14-26-22)32(30-29-21)16-10-15(20(33)11-16)13-36-37(25,34)35/h2-5,14-16,19-20,33H,6-13H2,1H3,(H2,25,34,35)(H,26,27,28)/p+1/fC24H33N8O4S/h28,31H,25H2/q+1

InChI_3D 1S/C24H32N8O4S/c1-31-8-6-24(7-9-31)12-19(17-4-2-3-5-18(17)24)28-22-21-23(27-14-26-22)32(30-29-21)16-10-15(20(33)11-16)13-36-37(25,34)35/h2-5,14-16,19-20,33H,6-13H2,1H3,(H2,25,34,35)(H,26,27,28)/p+1/t15-,16+,19-,20-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,11,12,16,17,14,15,13,24,5,19,20,6,7,18,21,8,10,9,22,31,26,25,32,27,28,30,29,35,33,34,36,37/E:(6,7)(8,9)(34,35)/F:m/E:m/CRV:37.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;s11;s12;s6s13;s14;s14s15;s15s19;s7s11s12s13;;s19;d5s9;s5d10;s8;d27;s9s20s28;s16s17s23;;s10s18;;;s21;s24;s31d33d34s36;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s31;s31;s32;s35;s30;/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;;-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;-5.8304,4.2375,0;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;-4.0846,4.3596,0;6.0398,-7.8953,0;0,1,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;.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;-5.7955,3.7387,0;-5.8652,4.7363,0;-6.3292,4.2026,0;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;-4.2056,4.8447,0;

Duplicates CHEMBL5188093_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188093_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188093_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188093_p7.sdf

Formula	C₂₄H₃₃N₈O₄S
MW	529.64
InChIKey	CSHUTMOBESIZLB-CDHRNPDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
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	2
XLogP3	0
XLogP	1.22
logP	3.2799
PSA	170.96
MR	141.249
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.48981
PM7_Total_Energy_ev	-6232.84934
PM7_Electronic_Energy_ev	-58812.43971
PM7_Dipole_Debye	34.80245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.135
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	504.82
PM7_COSMO_Volue_cubic_ang	600.59
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	11.135
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-7.469
PM7_Electronigativity_ev	7.469
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	7.608559874522641
OPENEYE_Name	[(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[[(1~{S})-1'-methylspiro[indane-3,4'-piperidin-1-ium]-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]methyl sulfamate
SMILES	c1ccc2c(c1)C(CC23CC[NH+](CC3)C)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N
Canonical_SMILES	C[N@@H+]1CC[C@@]2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N
InChI	1/C24H32N8O4S/c1-31-8-6-24(7-9-31)12-19(17-4-2-3-5-18(17)24)28-22-21-23(27-14-26-22)32(30-29-21)16-10-15(20(33)11-16)13-36-37(25,34)35/h2-5,14-16,19-20,33H,6-13H2,1H3,(H2,25,34,35)(H,26,27,28)/p+1/fC24H33N8O4S/h28,31H,25H2/q+1
InChI_3D	1S/C24H32N8O4S/c1-31-8-6-24(7-9-31)12-19(17-4-2-3-5-18(17)24)28-22-21-23(27-14-26-22)32(30-29-21)16-10-15(20(33)11-16)13-36-37(25,34)35/h2-5,14-16,19-20,33H,6-13H2,1H3,(H2,25,34,35)(H,26,27,28)/p+1/t15-,16+,19-,20-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,11,12,16,17,14,15,13,24,5,19,20,6,7,18,21,8,10,9,22,31,26,25,32,27,28,30,29,35,33,34,36,37/E:(6,7)(8,9)(34,35)/F:m/E:m/CRV:37.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;s11;s12;s6s13;s14;s14s15;s15s19;s7s11s12s13;;s19;d5s9;s5d10;s8;d27;s9s20s28;s16s17s23;;s10s18;;;s21;s24;s31d33d34s36;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s31;s31;s32;s35;s30;/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;;-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;-5.8304,4.2375,0;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;-4.0846,4.3596,0;6.0398,-7.8953,0;0,1,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;.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;-5.7955,3.7387,0;-5.8652,4.7363,0;-6.3292,4.2026,0;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;-4.2056,4.8447,0;
Duplicates	CHEMBL5188093_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188093_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188093_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188093_p7.sdf