CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195450 (2538170)

Formula C₂₉H₃₂N₁₄O₁₄

MW 800.66

InChIKey NLDJODBVUUWWMD-HESNJLFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 28

HB_Donor 4

HB_Acceptor 18

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 28

Lipinski_Violations 2

XLogP3 0

XLogP -6.11

logP -3.9523

PSA 352.96

MR 176.992

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.35422

PM7_Total_Energy_ev -10728.4994

PM7_Electronic_Energy_ev -118837.94771

PM7_Dipole_Debye 8.37914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 679.75

PM7_COSMO_Volue_cubic_ang 873.68

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.803830364037507

OPENEYE_Name 2-[4-[[3-[(2~{R},3~{R},4~{R},5~{R})-3,4-bis[[1-(carboxymethyl)triazol-4-yl]methoxy]-5-[[1-(carboxymethyl)triazol-4-yl]methoxymethyl]tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidin-1-yl]methyl]triazol-1-yl]acetic acid

SMILES c1c(nnn1CC(=O)O)Cn2c(=O)ccn(c2=O)C3C(C(C(O3)COCc4cn(nn4)CC(=O)O)OCc5cn(nn5)CC(=O)O)OCc6cn(nn6)CC(=O)O

Canonical_SMILES OC(=O)Cn1nnc(c1)CO[C@@H]1[C@H](OCc2nnn(c2)CC(=O)O)[C@H](O[C@H]1n1ccc(=O)n(c1=O)Cc1nnn(c1)CC(=O)O)COCc1nnn(c1)CC(=O)O

InChI 1/C29H32N14O14/c44-21-1-2-42(29(53)43(21)7-16-3-38(34-30-16)8-22(45)46)28-27(56-14-19-6-41(37-33-19)11-25(51)52)26(55-13-18-5-40(36-32-18)10-24(49)50)20(57-28)15-54-12-17-4-39(35-31-17)9-23(47)48/h1-6,20,26-28H,7-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/f/h45,47,49,51H

InChI_3D 1S/C29H32N14O14/c44-21-1-2-42(29(53)43(21)7-16-3-38(34-30-16)8-22(45)46)28-27(56-14-19-6-41(37-33-19)11-25(51)52)26(55-13-18-5-40(36-32-18)10-24(49)50)20(57-28)15-54-12-17-4-39(35-31-17)9-23(47)48/h1-6,20,26-28H,7-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t20-,26-,27-,28-/m1/s1

AuxInfo 1/1/N:9,10,1,4,2,3,21,25,28,26,27,24,22,23,29,5,8,6,7,19,11,13,16,14,15,17,18,20,12,30,33,31,32,34,37,35,36,38,41,39,40,42,43,44,46,51,49,54,47,52,48,53,45,57,55,56,50/E:(45,46)(47,48)(49,50)(51,52)/F:9,10,1,4,2,3,21,25,28,26,27,24,22,23,29,5,8,6,7,19,11,13,16,14,15,17,18,20,12,30,33,31,32,34,37,35,36,38,41,39,40,42,43,44,51,46,54,49,52,47,53,48,45,57,55,56,50/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;d9;s9;;;;;;;s17;s17;s18;s5;s6;s7;s8;s13;s14;s15;s16;s19;s5;s6;s7;s8;d30;d31;d32;d33;s1s25s34;s2s26s35;s3s27s36;s4s28s37;s10s12s20;s11s12s21;d11;d12;d13;d14;d15;d16;s19s20;s13;s14;s15;s16;s17s22;s18s23;s24s29;s1;s2;s3;s4;s9;s10;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s51;s52;s53;s54;/rC:3.5699,-1.9969,0;-1.6774,7.0288,0;-3.2174,1.3853,0;7.3018,1.367,0;3.4655,-1.0024,0;-.6775,7.0276,0;-2.9066,2.3357,0;6.3888,.9592,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.3529,-4.0414,0;-3.8952,8.5909,0;-5.3896,-.2397,0;9.9645,.8481,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;2.6001,-.5012,0;-.0896,6.2187,0;-1.9554,2.6442,0;5.5216,1.4571,0;4.95,-3.1261,0;-2.9433,8.2848,0;-4.8037,.5707,0;8.9706,.7383,0;3.787,2.4528,0;4.3815,-.5975,0;-.3694,7.9806,0;-3.7173,2.9237,0;6.4973,-.0364,0;5.0514,-1.342,0;-1.1792,8.57,0;-4.5285,2.3364,0;7.4773,-.2433,0;4.5471,-2.2109,0;-1.9913,7.9786,0;-4.2177,1.3811,0;7.9766,.6285,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;6.347,-4.1501,0;-4.1061,9.5684,0;-6.3844,-.1374,0;10.5566,.0422,0;1.8666,2.4083,0;4.7617,-4.8479,0;-4.6364,7.9195,0;-4.9808,-1.1523,0;10.3664,1.7638,0;.4984,5.4098,0;-1.0042,2.9527,0;4.6543,1.9549,0;3.1973,-2.3303,0;-1.9705,6.6237,0;-2.923,.9811,0;7.4037,1.8565,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;2.3495,-.9339,0;2.8507,-.0685,0;.3149,6.5127,0;-.494,5.9248,0;-2.1096,3.1198,0;-1.8011,2.1686,0;5.2727,1.0234,0;5.7705,1.8907,0;5.4076,-2.9247,0;4.4924,-3.3275,0;-2.7902,8.7608,0;-3.0963,7.8088,0;-5.2089,.8637,0;-4.3985,.2777,0;9.0255,.2413,0;8.9156,1.2353,0;4.036,2.8864,0;3.5381,2.0191,0;4.9631,-5.3055,0;-5.1124,8.0726,0;-5.2737,-1.5575,0;10.8633,1.8187,0;

Duplicates CHEMBL5195450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195450.sdf

Formula	C₂₉H₃₂N₁₄O₁₄
MW	800.66
InChIKey	NLDJODBVUUWWMD-HESNJLFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	28
HB_Donor	4
HB_Acceptor	18
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	28
Lipinski_Violations	2
XLogP3	0
XLogP	-6.11
logP	-3.9523
PSA	352.96
MR	176.992
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.35422
PM7_Total_Energy_ev	-10728.4994
PM7_Electronic_Energy_ev	-118837.94771
PM7_Dipole_Debye	8.37914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	679.75
PM7_COSMO_Volue_cubic_ang	873.68
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.803830364037507
OPENEYE_Name	2-[4-[[3-[(2~{R},3~{R},4~{R},5~{R})-3,4-bis[[1-(carboxymethyl)triazol-4-yl]methoxy]-5-[[1-(carboxymethyl)triazol-4-yl]methoxymethyl]tetrahydrofuran-2-yl]-2,6-dioxo-pyrimidin-1-yl]methyl]triazol-1-yl]acetic acid
SMILES	c1c(nnn1CC(=O)O)Cn2c(=O)ccn(c2=O)C3C(C(C(O3)COCc4cn(nn4)CC(=O)O)OCc5cn(nn5)CC(=O)O)OCc6cn(nn6)CC(=O)O
Canonical_SMILES	OC(=O)Cn1nnc(c1)CO[C@@H]1[C@H](OCc2nnn(c2)CC(=O)O)[C@H](O[C@H]1n1ccc(=O)n(c1=O)Cc1nnn(c1)CC(=O)O)COCc1nnn(c1)CC(=O)O
InChI	1/C29H32N14O14/c44-21-1-2-42(29(53)43(21)7-16-3-38(34-30-16)8-22(45)46)28-27(56-14-19-6-41(37-33-19)11-25(51)52)26(55-13-18-5-40(36-32-18)10-24(49)50)20(57-28)15-54-12-17-4-39(35-31-17)9-23(47)48/h1-6,20,26-28H,7-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/f/h45,47,49,51H
InChI_3D	1S/C29H32N14O14/c44-21-1-2-42(29(53)43(21)7-16-3-38(34-30-16)8-22(45)46)28-27(56-14-19-6-41(37-33-19)11-25(51)52)26(55-13-18-5-40(36-32-18)10-24(49)50)20(57-28)15-54-12-17-4-39(35-31-17)9-23(47)48/h1-6,20,26-28H,7-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t20-,26-,27-,28-/m1/s1
AuxInfo	1/1/N:9,10,1,4,2,3,21,25,28,26,27,24,22,23,29,5,8,6,7,19,11,13,16,14,15,17,18,20,12,30,33,31,32,34,37,35,36,38,41,39,40,42,43,44,46,51,49,54,47,52,48,53,45,57,55,56,50/E:(45,46)(47,48)(49,50)(51,52)/F:9,10,1,4,2,3,21,25,28,26,27,24,22,23,29,5,8,6,7,19,11,13,16,14,15,17,18,20,12,30,33,31,32,34,37,35,36,38,41,39,40,42,43,44,51,46,54,49,52,47,53,48,45,57,55,56,50/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;d9;s9;;;;;;;s17;s17;s18;s5;s6;s7;s8;s13;s14;s15;s16;s19;s5;s6;s7;s8;d30;d31;d32;d33;s1s25s34;s2s26s35;s3s27s36;s4s28s37;s10s12s20;s11s12s21;d11;d12;d13;d14;d15;d16;s19s20;s13;s14;s15;s16;s17s22;s18s23;s24s29;s1;s2;s3;s4;s9;s10;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s51;s52;s53;s54;/rC:3.5699,-1.9969,0;-1.6774,7.0288,0;-3.2174,1.3853,0;7.3018,1.367,0;3.4655,-1.0024,0;-.6775,7.0276,0;-2.9066,2.3357,0;6.3888,.9592,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.3529,-4.0414,0;-3.8952,8.5909,0;-5.3896,-.2397,0;9.9645,.8481,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;2.6001,-.5012,0;-.0896,6.2187,0;-1.9554,2.6442,0;5.5216,1.4571,0;4.95,-3.1261,0;-2.9433,8.2848,0;-4.8037,.5707,0;8.9706,.7383,0;3.787,2.4528,0;4.3815,-.5975,0;-.3694,7.9806,0;-3.7173,2.9237,0;6.4973,-.0364,0;5.0514,-1.342,0;-1.1792,8.57,0;-4.5285,2.3364,0;7.4773,-.2433,0;4.5471,-2.2109,0;-1.9913,7.9786,0;-4.2177,1.3811,0;7.9766,.6285,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;6.347,-4.1501,0;-4.1061,9.5684,0;-6.3844,-.1374,0;10.5566,.0422,0;1.8666,2.4083,0;4.7617,-4.8479,0;-4.6364,7.9195,0;-4.9808,-1.1523,0;10.3664,1.7638,0;.4984,5.4098,0;-1.0042,2.9527,0;4.6543,1.9549,0;3.1973,-2.3303,0;-1.9705,6.6237,0;-2.923,.9811,0;7.4037,1.8565,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;2.3495,-.9339,0;2.8507,-.0685,0;.3149,6.5127,0;-.494,5.9248,0;-2.1096,3.1198,0;-1.8011,2.1686,0;5.2727,1.0234,0;5.7705,1.8907,0;5.4076,-2.9247,0;4.4924,-3.3275,0;-2.7902,8.7608,0;-3.0963,7.8088,0;-5.2089,.8637,0;-4.3985,.2777,0;9.0255,.2413,0;8.9156,1.2353,0;4.036,2.8864,0;3.5381,2.0191,0;4.9631,-5.3055,0;-5.1124,8.0726,0;-5.2737,-1.5575,0;10.8633,1.8187,0;
Duplicates	CHEMBL5195450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195450.sdf