CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31932 (9917)

Formula C₂₉H₃₀N₆O₆

MW 558.59

InChIKey UQGKUQLKSCSZGY-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.68

logP 4.17

PSA 162.16

MR 148.323

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.91807

PM7_Total_Energy_ev -6852.91893

PM7_Electronic_Energy_ev -69134.65695

PM7_Dipole_Debye 4.65068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 515.6

PM7_COSMO_Volue_cubic_ang 666.47

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.989810652455541

OPENEYE_Name (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCC)C(C)(C)O)C(=O)OCc4c(oc(=O)o4)C)c5nn[nH]n5

Canonical_SMILES CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C

InChI 1/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)/f/h33H

InChI_3D 1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)

AuxInfo 1/1/N:22,21,23,24,28,1,2,26,3,4,7,8,5,6,25,27,17,12,9,10,11,18,16,13,14,15,20,19,29,30,31,32,33,34,35,37,36,40,41,38,39/E:(3,4)(11,12)(13,14)(31,32)(33,34)/F:22,21,23,24,28,1,2,26,3,4,7,8,5,6,25,27,17,12,9,10,11,18,16,13,14,15,20,19,29,30,32,31,34,33,35,37,36,40,41,38,39/E:(3,4)(11,12)(13,14)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;;d17;;s13;s17;;;;s12;s16;s18;s22s26;s14s23s24;s14d16;s15;d15;d31;s32s33;s13s16s25;d19;d20;s17s19;s18s19;s29;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;s40;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;-3.9029,1.2084,0;-3.5964,.2565,0;-5.216,.2565,0;-.9512,.3087,0;-3.3141,2.0167,0;3.1866,-1.5952,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;-2.6452,-.0521,0;2.8788,-.6437,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.6438,5.3619,0;3.4487,6.7701,0;3.6242,5.1576,0;4.1236,6.0259,0;.8072,.5907,0;-6.1675,-.0512,0;-1.1595,1.2867,0;-4.9043,1.2084,0;-4.4036,-.3342,0;-1.0906,-1.1713,0;-1.6941,-.3608,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;-3.7182,2.3111,0;-2.9099,1.7222,0;-3.0196,2.4208,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;-2.4909,.4235,0;-2.7996,-.5277,0;3.3546,-.4898,0;2.4031,-.7976,0;4.6207,6.0795,0;-1.5476,-1.374,0;

Duplicates ChEBI31932

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31932.sdf

Formula	C₂₉H₃₀N₆O₆
MW	558.59
InChIKey	UQGKUQLKSCSZGY-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.68
logP	4.17
PSA	162.16
MR	148.323
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.91807
PM7_Total_Energy_ev	-6852.91893
PM7_Electronic_Energy_ev	-69134.65695
PM7_Dipole_Debye	4.65068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	515.6
PM7_COSMO_Volue_cubic_ang	666.47
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.989810652455541
OPENEYE_Name	(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCC)C(C)(C)O)C(=O)OCc4c(oc(=O)o4)C)c5nn[nH]n5
Canonical_SMILES	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C
InChI	1/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)/f/h33H
InChI_3D	1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
AuxInfo	1/1/N:22,21,23,24,28,1,2,26,3,4,7,8,5,6,25,27,17,12,9,10,11,18,16,13,14,15,20,19,29,30,31,32,33,34,35,37,36,40,41,38,39/E:(3,4)(11,12)(13,14)(31,32)(33,34)/F:22,21,23,24,28,1,2,26,3,4,7,8,5,6,25,27,17,12,9,10,11,18,16,13,14,15,20,19,29,30,32,31,34,33,35,37,36,40,41,38,39/E:(3,4)(11,12)(13,14)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;;d17;;s13;s17;;;;s12;s16;s18;s22s26;s14s23s24;s14d16;s15;d15;d31;s32s33;s13s16s25;d19;d20;s17s19;s18s19;s29;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;s40;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;-3.9029,1.2084,0;-3.5964,.2565,0;-5.216,.2565,0;-.9512,.3087,0;-3.3141,2.0167,0;3.1866,-1.5952,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;-2.6452,-.0521,0;2.8788,-.6437,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.6438,5.3619,0;3.4487,6.7701,0;3.6242,5.1576,0;4.1236,6.0259,0;.8072,.5907,0;-6.1675,-.0512,0;-1.1595,1.2867,0;-4.9043,1.2084,0;-4.4036,-.3342,0;-1.0906,-1.1713,0;-1.6941,-.3608,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;-3.7182,2.3111,0;-2.9099,1.7222,0;-3.0196,2.4208,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;-2.4909,.4235,0;-2.7996,-.5277,0;3.3546,-.4898,0;2.4031,-.7976,0;4.6207,6.0795,0;-1.5476,-1.374,0;
Duplicates	ChEBI31932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31932.sdf