CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189191_s0 (103442)

Formula C₂₄H₄₀N₂O₈

MW 484.59

InChIKey AHUPOCLKEKMZQR-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.2431

PSA 148.79

MR 133.478

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.01067

PM7_Total_Energy_ev -6223.33854

PM7_Electronic_Energy_ev -63838.31816

PM7_Dipole_Debye 5.76945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 440.04

PM7_COSMO_Volue_cubic_ang 624.41

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.2679065651089667

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-5-[[(2~{E},6~{R},7~{S})-6,7-dihydroxy-3,7,11-trimethyl-dodeca-2,10-dienoxy]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]hexahydropyrimidine-2,4-dione

SMILES C1(=O)CCN(C(=O)N1)C2C(C(C(O2)COCC=C(C)CCC(C(C)(CCC=C(C)C)O)O)O)O

Canonical_SMILES O=C1CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC/C=C(/CC[C@H]([C@](CCC=C(C)C)(O)C)O)C

InChI 1/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/f/h25H

InChI_3D 1S/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/b16-10+/t17-,18-,20-,21-,22-,24+/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,3,19,22,7,4,21,8,18,20,5,6,11,23,1,9,10,12,2,24,25,26,32,27,30,31,28,33,34,29/E:(1,2)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;w4;s1;s7;;s9;s9;s10;s5;s5;s6;;s3;s4;s6;s11;s17;s19;s22;s16s21s23;s1s2;s2s8s12;d1;d2;s11s12;s9;s10;s23;s24;s18s20;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s30;s31;s32;s33;/rC:0,1.0051,0;1.7348,1.0051,0;9.3373,-.2228,0;4.2232,-5.7767,0;8.9314,.6911,0;5.2176,-5.8821,0;;.8674,-.4976,0;3.5515,-1.8148,0;3.5518,-.8133,0;2.5996,-2.121,0;2.6001,-.5012,0;7.937,.7966,0;9.52,1.4996,0;5.6235,-6.796,0;6.7633,-2.0597,0;8.7488,-1.0313,0;3.8173,-4.8628,0;5.8062,-5.0736,0;3.0055,-3.0349,0;8.1603,-1.8397,0;6.3947,-4.2652,0;6.9832,-3.4567,0;7.5717,-2.6482,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;2.0091,-1.3135,0;4.5462,-1.7115,0;3.919,.8978,0;7.7917,-4.0452,0;8.3802,-3.2367,0;3.4114,-3.9488,0;9.8345,-.2755,0;3.9289,-6.1809,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;3.6545,-2.3041,0;4.049,-.8661,0;2.1669,-2.3715,0;2.8044,-.0448,0;7.8843,.2994,0;7.9897,1.2938,0;7.4398,.8493,0;9.1157,1.7939,0;9.9242,1.2054,0;9.8142,1.9039,0;5.1666,-6.999,0;6.0805,-6.5931,0;5.8265,-7.253,0;6.469,-2.4639,0;7.0575,-1.6554,0;6.359,-1.7654,0;8.3446,-.737,0;9.153,-1.3255,0;4.2743,-4.6598,0;3.3603,-5.0657,0;6.2104,-5.3679,0;5.4019,-4.7794,0;2.5486,-3.2379,0;3.4625,-2.832,0;8.5645,-2.134,0;7.756,-1.5455,0;6.7989,-4.5594,0;5.9904,-3.9709,0;6.579,-3.1624,0;.8674,2.0126,0;4.8396,-2.1163,0;4.3948,1.0513,0;7.739,-4.5424,0;8.8372,-3.0338,0;

Duplicates ChEBI189191_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189191_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189191_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189191_s0.sdf

Formula	C₂₄H₄₀N₂O₈
MW	484.59
InChIKey	AHUPOCLKEKMZQR-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.2431
PSA	148.79
MR	133.478
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.01067
PM7_Total_Energy_ev	-6223.33854
PM7_Electronic_Energy_ev	-63838.31816
PM7_Dipole_Debye	5.76945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	440.04
PM7_COSMO_Volue_cubic_ang	624.41
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.2679065651089667
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-5-[[(2~{E},6~{R},7~{S})-6,7-dihydroxy-3,7,11-trimethyl-dodeca-2,10-dienoxy]methyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]hexahydropyrimidine-2,4-dione
SMILES	C1(=O)CCN(C(=O)N1)C2C(C(C(O2)COCC=C(C)CCC(C(C)(CCC=C(C)C)O)O)O)O
Canonical_SMILES	O=C1CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COC/C=C(/CC[C@H]([C@](CCC=C(C)C)(O)C)O)C
InChI	1/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/f/h25H
InChI_3D	1S/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/b16-10+/t17-,18-,20-,21-,22-,24+/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,3,19,22,7,4,21,8,18,20,5,6,11,23,1,9,10,12,2,24,25,26,32,27,30,31,28,33,34,29/E:(1,2)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;w4;s1;s7;;s9;s9;s10;s5;s5;s6;;s3;s4;s6;s11;s17;s19;s22;s16s21s23;s1s2;s2s8s12;d1;d2;s11s12;s9;s10;s23;s24;s18s20;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s30;s31;s32;s33;/rC:0,1.0051,0;1.7348,1.0051,0;9.3373,-.2228,0;4.2232,-5.7767,0;8.9314,.6911,0;5.2176,-5.8821,0;;.8674,-.4976,0;3.5515,-1.8148,0;3.5518,-.8133,0;2.5996,-2.121,0;2.6001,-.5012,0;7.937,.7966,0;9.52,1.4996,0;5.6235,-6.796,0;6.7633,-2.0597,0;8.7488,-1.0313,0;3.8173,-4.8628,0;5.8062,-5.0736,0;3.0055,-3.0349,0;8.1603,-1.8397,0;6.3947,-4.2652,0;6.9832,-3.4567,0;7.5717,-2.6482,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;2.0091,-1.3135,0;4.5462,-1.7115,0;3.919,.8978,0;7.7917,-4.0452,0;8.3802,-3.2367,0;3.4114,-3.9488,0;9.8345,-.2755,0;3.9289,-6.1809,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;3.6545,-2.3041,0;4.049,-.8661,0;2.1669,-2.3715,0;2.8044,-.0448,0;7.8843,.2994,0;7.9897,1.2938,0;7.4398,.8493,0;9.1157,1.7939,0;9.9242,1.2054,0;9.8142,1.9039,0;5.1666,-6.999,0;6.0805,-6.5931,0;5.8265,-7.253,0;6.469,-2.4639,0;7.0575,-1.6554,0;6.359,-1.7654,0;8.3446,-.737,0;9.153,-1.3255,0;4.2743,-4.6598,0;3.3603,-5.0657,0;6.2104,-5.3679,0;5.4019,-4.7794,0;2.5486,-3.2379,0;3.4625,-2.832,0;8.5645,-2.134,0;7.756,-1.5455,0;6.7989,-4.5594,0;5.9904,-3.9709,0;6.579,-3.1624,0;.8674,2.0126,0;4.8396,-2.1163,0;4.3948,1.0513,0;7.739,-4.5424,0;8.8372,-3.0338,0;
Duplicates	ChEBI189191_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189191_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189191_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189191_s0.sdf