CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189474_p7 (103676)

Formula C₂₉H₃₉N₆O₅

MW 551.66

InChIKey FIWPWRQNNFZGAU-ZCPGMSAYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.26

logP -0.2674

PSA 117.62

MR 157.114

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.47526

PM7_Total_Energy_ev -6673.35364

PM7_Electronic_Energy_ev -72172.55864

PM7_Dipole_Debye 12.21958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 500.64

PM7_COSMO_Volue_cubic_ang 697.2

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 6.24

PM7_Global_Hardness_ev 3.12

PM7_Global_Softness_ev 0.32051282051282054

PM7_Chemical_Potential_ev -6.886

PM7_Electronigativity_ev 6.886

PM7_Back_Donation_Energy_ev -0.78

PM7_Electrophilicity_ev 7.5988775641025645

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

SMILES c1ccc(cc1)C[NH+](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)C[N@H+](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/p+1/fC29H39N6O5/h32H/q+1

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/p+1/t25-,26+,28-,29+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:8.074,-5.6795,0;8.4786,-4.7649,0;7.0804,-5.7922,0;1.7395,-2.9977,0;.8763,-3.5027,0;7.8834,-3.9549,0;6.4852,-4.9821,0;1.7394,-1.9976,0;.0043,-3.0027,0;4.818,.1171,0;6.8837,-4.0594,0;.8674,-1.4976,0;-.0046,-1.9976,0;4.5154,-.8359,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.3398,4.1847,0;4.2079,3.6852,0;2.5995,3.5126,0;4.0034,2.7047,0;4.8937,-3.0397,0;-1.7366,-2.0027,0;6.2916,-3.2535,0;5.1074,-1.6417,0;1.7334,3.0126,0;4.0059,1.7047,0;3.5139,-.8399,0;3.1982,.1106,0;4.0084,.7047,0;.8674,-.4976,0;.8674,1.5126,0;5.6995,-2.4476,0;.0014,3.0126,0;3.0045,2.5979,0;4.3652,5.6028,0;5.8738,3.1494,0;-.8721,-1.5002,0;8.3701,-6.0824,0;8.9756,-4.7107,0;6.8801,-6.2504,0;2.1732,-3.2464,0;.8785,-4.0027,0;8.0857,-3.4976,0;5.9884,-5.0385,0;2.172,-1.747,0;-.4272,-3.2553,0;5.293,.2734,0;-.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;2.9672,4.5181,0;4.4102,4.1424,0;2.3047,3.9165,0;4.5008,2.654,0;4.5976,-2.6368,0;5.1897,-3.4426,0;4.4907,-3.3358,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;6.6946,-2.9575,0;5.8887,-3.5495,0;4.7045,-1.9378,0;5.5104,-1.3457,0;1.4834,3.4456,0;1.9834,2.5796,0;3.5059,1.7035,0;4.5059,1.7059,0;4.1608,6.0591,0;6.2444,3.4851,0;6.1025,-2.1516,0;

Duplicates ChEBI189474_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p7.sdf

Formula	C₂₉H₃₉N₆O₅
MW	551.66
InChIKey	FIWPWRQNNFZGAU-ZCPGMSAYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.26
logP	-0.2674
PSA	117.62
MR	157.114
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.47526
PM7_Total_Energy_ev	-6673.35364
PM7_Electronic_Energy_ev	-72172.55864
PM7_Dipole_Debye	12.21958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	500.64
PM7_COSMO_Volue_cubic_ang	697.2
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	6.24
PM7_Global_Hardness_ev	3.12
PM7_Global_Softness_ev	0.32051282051282054
PM7_Chemical_Potential_ev	-6.886
PM7_Electronigativity_ev	6.886
PM7_Back_Donation_Energy_ev	-0.78
PM7_Electrophilicity_ev	7.5988775641025645
OPENEYE_Name	(~{S})-benzyl-[[1-[[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]tetrahydrofuran-2-yl]methyl]triazol-4-yl]methyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](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)C[N@H+](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/p+1/fC29H39N6O5/h32H/q+1
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/p+1/t25-,26+,28-,29+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:8.074,-5.6795,0;8.4786,-4.7649,0;7.0804,-5.7922,0;1.7395,-2.9977,0;.8763,-3.5027,0;7.8834,-3.9549,0;6.4852,-4.9821,0;1.7394,-1.9976,0;.0043,-3.0027,0;4.818,.1171,0;6.8837,-4.0594,0;.8674,-1.4976,0;-.0046,-1.9976,0;4.5154,-.8359,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.3398,4.1847,0;4.2079,3.6852,0;2.5995,3.5126,0;4.0034,2.7047,0;4.8937,-3.0397,0;-1.7366,-2.0027,0;6.2916,-3.2535,0;5.1074,-1.6417,0;1.7334,3.0126,0;4.0059,1.7047,0;3.5139,-.8399,0;3.1982,.1106,0;4.0084,.7047,0;.8674,-.4976,0;.8674,1.5126,0;5.6995,-2.4476,0;.0014,3.0126,0;3.0045,2.5979,0;4.3652,5.6028,0;5.8738,3.1494,0;-.8721,-1.5002,0;8.3701,-6.0824,0;8.9756,-4.7107,0;6.8801,-6.2504,0;2.1732,-3.2464,0;.8785,-4.0027,0;8.0857,-3.4976,0;5.9884,-5.0385,0;2.172,-1.747,0;-.4272,-3.2553,0;5.293,.2734,0;-.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;2.9672,4.5181,0;4.4102,4.1424,0;2.3047,3.9165,0;4.5008,2.654,0;4.5976,-2.6368,0;5.1897,-3.4426,0;4.4907,-3.3358,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;6.6946,-2.9575,0;5.8887,-3.5495,0;4.7045,-1.9378,0;5.5104,-1.3457,0;1.4834,3.4456,0;1.9834,2.5796,0;3.5059,1.7035,0;4.5059,1.7059,0;4.1608,6.0591,0;6.2444,3.4851,0;6.1025,-2.1516,0;
Duplicates	ChEBI189474_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189474_p7.sdf