CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189474_p0 (103675)

Formula C₂₉H₃₈N₆O₅

MW 550.66

InChIKey FIWPWRQNNFZGAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.26

logP 1.1497

PSA 116.42

MR 155.857

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.7312

PM7_Total_Energy_ev -6665.85047

PM7_Electronic_Energy_ev -71990.63927

PM7_Dipole_Debye 1.29032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 493.96

PM7_COSMO_Volue_cubic_ang 689.04

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -3.9675

PM7_Electronigativity_ev 3.9675

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 1.8710396113158207

OPENEYE_Name 2-[(2~{S},3~{R},4~{S},5~{R})-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

SMILES c1ccc(cc1)CN(C)Cc2cn(nn2)CC3C(C(C(O3)CC(=O)N4CCN(CC4)c5ccccc5OC)O)O

Canonical_SMILES COc1ccccc1N1CCN(CC1)C(=O)C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1nnc(c1)CN(Cc1ccccc1)C

InChI 1/C29H38N6O5/c1-32(17-21-8-4-3-5-9-21)18-22-19-35(31-30-22)20-26-29(38)28(37)25(40-26)16-27(36)34-14-12-33(13-15-34)23-10-6-7-11-24(23)39-2/h3-11,19,25-26,28-29,37-38H,12-18,20H2,1-2H3

InChI_3D 1S/C29H38N6O5/c1-32(17-21-8-4-3-5-9-21)18-22-19-35(31-30-22)20-26-29(38)28(37)25(40-26)16-27(36)34-14-12-33(13-15-34)23-10-6-7-11-24(23)39-2/h3-11,19,25-26,28-29,37-38H,12-18,20H2,1-2H3/t25-,26+,28-,29+/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,8,9,16,17,18,19,28,26,27,10,29,11,14,12,13,22,23,15,20,21,30,31,35,33,34,32,36,38,39,40,37/E:(4,5)(8,9)(12,13)(14,15)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;;;;s16;s17;;s20;s20;s21;;;s11;s14;s15s22;s23;s14;d30;s10s29s31;s12s16s17;s15s18s19;s24s26s27;d15;s22s23;s20;s21;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s38;s39;/rC:4.7393,-6.4949,0;4.1448,-5.6908,0;5.7336,-6.388,0;1.7395,-2.9977,0;.8763,-3.5027,0;4.5488,-4.7703,0;6.1375,-5.4675,0;1.7394,-1.9976,0;.0043,-3.0027,0;5.4694,-.2578,0;5.5472,-4.654,0;.8674,-1.4976,0;-.0046,-1.9976,0;5.1667,-1.2109,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.9894,4.5597,0;4.8574,4.0602,0;3.249,3.8876,0;4.6529,3.0797,0;7.3449,-2.7128,0;-1.7366,-2.0027,0;5.9491,-3.7383,0;5.7588,-2.0167,0;1.7334,3.0126,0;4.6573,1.3297,0;4.1652,-1.2149,0;3.8496,-.2644,0;4.6597,.3297,0;.8674,-.4976,0;.8674,1.5126,0;6.3509,-2.8226,0;.0014,3.0126,0;3.654,2.9729,0;5.0147,5.9778,0;6.5234,3.5244,0;-.8721,-1.5002,0;4.5384,-6.9528,0;3.6479,-5.7464,0;6.029,-6.7914,0;2.1732,-3.2464,0;.8785,-4.0027,0;4.2516,-4.3682,0;6.6347,-5.4141,0;2.172,-1.747,0;-.4272,-3.2553,0;5.9444,-.1016,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.6167,4.8931,0;5.0597,4.5174,0;2.9543,4.2915,0;5.1503,3.029,0;7.29,-2.2158,0;7.3998,-3.2098,0;7.8418,-2.6579,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;5.4912,-3.5374,0;6.4069,-3.9392,0;6.1618,-1.7207,0;5.3559,-2.3128,0;1.9834,2.5796,0;1.4834,3.4456,0;4.1573,1.3285,0;5.1573,1.3309,0;4.8103,6.4341,0;6.8939,3.8601,0;

Duplicates ChEBI189474_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p0.sdf

Formula	C₂₉H₃₈N₆O₅
MW	550.66
InChIKey	FIWPWRQNNFZGAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.26
logP	1.1497
PSA	116.42
MR	155.857
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.7312
PM7_Total_Energy_ev	-6665.85047
PM7_Electronic_Energy_ev	-71990.63927
PM7_Dipole_Debye	1.29032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	493.96
PM7_COSMO_Volue_cubic_ang	689.04
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-3.9675
PM7_Electronigativity_ev	3.9675
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	1.8710396113158207
OPENEYE_Name	2-[(2~{S},3~{R},4~{S},5~{R})-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILES	c1ccc(cc1)CN(C)Cc2cn(nn2)CC3C(C(C(O3)CC(=O)N4CCN(CC4)c5ccccc5OC)O)O
Canonical_SMILES	COc1ccccc1N1CCN(CC1)C(=O)C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1nnc(c1)CN(Cc1ccccc1)C
InChI	1/C29H38N6O5/c1-32(17-21-8-4-3-5-9-21)18-22-19-35(31-30-22)20-26-29(38)28(37)25(40-26)16-27(36)34-14-12-33(13-15-34)23-10-6-7-11-24(23)39-2/h3-11,19,25-26,28-29,37-38H,12-18,20H2,1-2H3
InChI_3D	1S/C29H38N6O5/c1-32(17-21-8-4-3-5-9-21)18-22-19-35(31-30-22)20-26-29(38)28(37)25(40-26)16-27(36)34-14-12-33(13-15-34)23-10-6-7-11-24(23)39-2/h3-11,19,25-26,28-29,37-38H,12-18,20H2,1-2H3/t25-,26+,28-,29+/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,8,9,16,17,18,19,28,26,27,10,29,11,14,12,13,22,23,15,20,21,30,31,35,33,34,32,36,38,39,40,37/E:(4,5)(8,9)(12,13)(14,15)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;;;;s16;s17;;s20;s20;s21;;;s11;s14;s15s22;s23;s14;d30;s10s29s31;s12s16s17;s15s18s19;s24s26s27;d15;s22s23;s20;s21;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s38;s39;/rC:4.7393,-6.4949,0;4.1448,-5.6908,0;5.7336,-6.388,0;1.7395,-2.9977,0;.8763,-3.5027,0;4.5488,-4.7703,0;6.1375,-5.4675,0;1.7394,-1.9976,0;.0043,-3.0027,0;5.4694,-.2578,0;5.5472,-4.654,0;.8674,-1.4976,0;-.0046,-1.9976,0;5.1667,-1.2109,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.9894,4.5597,0;4.8574,4.0602,0;3.249,3.8876,0;4.6529,3.0797,0;7.3449,-2.7128,0;-1.7366,-2.0027,0;5.9491,-3.7383,0;5.7588,-2.0167,0;1.7334,3.0126,0;4.6573,1.3297,0;4.1652,-1.2149,0;3.8496,-.2644,0;4.6597,.3297,0;.8674,-.4976,0;.8674,1.5126,0;6.3509,-2.8226,0;.0014,3.0126,0;3.654,2.9729,0;5.0147,5.9778,0;6.5234,3.5244,0;-.8721,-1.5002,0;4.5384,-6.9528,0;3.6479,-5.7464,0;6.029,-6.7914,0;2.1732,-3.2464,0;.8785,-4.0027,0;4.2516,-4.3682,0;6.6347,-5.4141,0;2.172,-1.747,0;-.4272,-3.2553,0;5.9444,-.1016,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.6167,4.8931,0;5.0597,4.5174,0;2.9543,4.2915,0;5.1503,3.029,0;7.29,-2.2158,0;7.3998,-3.2098,0;7.8418,-2.6579,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;5.4912,-3.5374,0;6.4069,-3.9392,0;6.1618,-1.7207,0;5.3559,-2.3128,0;1.9834,2.5796,0;1.4834,3.4456,0;4.1573,1.3285,0;5.1573,1.3309,0;4.8103,6.4341,0;6.8939,3.8601,0;
Duplicates	ChEBI189474_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p0.sdf