CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185778_p0 (100372)

Formula C₂₀H₃₀N₂O₈

MW 426.47

InChIKey KJDRJNKGQKPQBS-CWWQGPJMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP -0.0723

PSA 148.79

MR 107.566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.04494

PM7_Total_Energy_ev -5596.19907

PM7_Electronic_Energy_ev -48412.95305

PM7_Dipole_Debye 3.77823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 425.09

PM7_COSMO_Volue_cubic_ang 508.31

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.279068553495336

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[[2-(diethylamino)acetyl]amino]-2,4-dimethyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c(c1C)NC(=O)CN(CC)CC)C)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES CCN(CC(=O)Nc1c(C)ccc(c1C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC

InChI 1/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/f/h21,27H

InChI_3D 1S/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/t15-,16-,17+,18-,20+/m0/s1

AuxInfo 1/1/N:16,17,14,15,19,20,1,2,18,3,4,6,8,5,11,10,12,9,7,13,21,22,24,28,27,29,23,26,30,25/E:(1,2)(5,6)(27,28)/F:16,17,14,15,19,20,1,2,18,3,4,6,8,5,11,10,12,9,7,13,21,22,24,28,27,29,26,23,30,25/E:(1,2)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;;s7;s9;s10;s11;s12;s3;s4;;;s8;s16;s17;s5s8;s18s19s20;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;/rC:3.8369,2.0128,0;2.8463,1.8421,0;4.1799,2.9521,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;3.2508,5.4299,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1654,3.1219,0;1.9143,4.3224,0;1.2519,6.8457,0;2.3233,8.6863,0;3.5979,6.3677,0;1.8905,6.0762,0;2.4917,7.7005,0;3.8894,4.6604,0;2.66,6.7148,0;-.5734,3.2096,0;2.2651,5.2616,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;5.6581,3.2068,0;1.529,4.0036,0;1.5955,4.7076,0;2.2995,4.6411,0;.8671,6.5263,0;1.6366,7.165,0;.9325,7.2304,0;1.8305,8.6021,0;2.8162,8.7704,0;2.2392,9.1791,0;3.7714,6.8367,0;4.0668,6.1942,0;2.2098,5.6914,0;1.5058,5.7568,0;2.9845,7.7847,0;1.9988,7.6164,0;4.3823,4.7446,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI185778_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p0.sdf

Formula	C₂₀H₃₀N₂O₈
MW	426.47
InChIKey	KJDRJNKGQKPQBS-CWWQGPJMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	-0.0723
PSA	148.79
MR	107.566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.04494
PM7_Total_Energy_ev	-5596.19907
PM7_Electronic_Energy_ev	-48412.95305
PM7_Dipole_Debye	3.77823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	425.09
PM7_COSMO_Volue_cubic_ang	508.31
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.279068553495336
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[[2-(diethylamino)acetyl]amino]-2,4-dimethyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c(c1C)NC(=O)CN(CC)CC)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	CCN(CC(=O)Nc1c(C)ccc(c1C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC
InChI	1/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/f/h21,27H
InChI_3D	1S/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/t15-,16-,17+,18-,20+/m0/s1
AuxInfo	1/1/N:16,17,14,15,19,20,1,2,18,3,4,6,8,5,11,10,12,9,7,13,21,22,24,28,27,29,23,26,30,25/E:(1,2)(5,6)(27,28)/F:16,17,14,15,19,20,1,2,18,3,4,6,8,5,11,10,12,9,7,13,21,22,24,28,27,29,26,23,30,25/E:(1,2)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;;s7;s9;s10;s11;s12;s3;s4;;;s8;s16;s17;s5s8;s18s19s20;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;/rC:3.8369,2.0128,0;2.8463,1.8421,0;4.1799,2.9521,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;3.2508,5.4299,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1654,3.1219,0;1.9143,4.3224,0;1.2519,6.8457,0;2.3233,8.6863,0;3.5979,6.3677,0;1.8905,6.0762,0;2.4917,7.7005,0;3.8894,4.6604,0;2.66,6.7148,0;-.5734,3.2096,0;2.2651,5.2616,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;5.6581,3.2068,0;1.529,4.0036,0;1.5955,4.7076,0;2.2995,4.6411,0;.8671,6.5263,0;1.6366,7.165,0;.9325,7.2304,0;1.8305,8.6021,0;2.8162,8.7704,0;2.2392,9.1791,0;3.7714,6.8367,0;4.0668,6.1942,0;2.2098,5.6914,0;1.5058,5.7568,0;2.9845,7.7847,0;1.9988,7.6164,0;4.3823,4.7446,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI185778_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p0.sdf