CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188639 (102947)

Formula C₁₇H₃₀N₂O₆

MW 358.43

InChIKey QBOZJYBWSKZELU-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.1991

PSA 128.12

MR 95.7338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.04682

PM7_Total_Energy_ev -4637.97711

PM7_Electronic_Energy_ev -37696.91114

PM7_Dipole_Debye 7.50057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev 0.618

PM7_COSMO_Area_square_ang 387.99

PM7_COSMO_Volue_cubic_ang 460.97

PM7_Electron_Affinity_ev -0.618

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 10.452

PM7_Global_Hardness_ev 5.226

PM7_Global_Softness_ev 0.19135093761959435

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.3065

PM7_Electrophilicity_ev 2.031540757749713

OPENEYE_Name (~{E},2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxy-2-methoxy-8-methyl-~{N}-[(3~{S})-2-oxoazepan-3-yl]non-6-enamide

SMILES C1(=O)C(CCCCN1)NC(=O)C(C(C(C(C=CC(C)C)O)O)O)OC

Canonical_SMILES CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)C(=O)N[C@H]1CCCCNC1=O

InChI 1/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/f/h18-19H

InChI_3D 1S/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1

AuxInfo 1/1/N:10,11,12,5,6,7,2,3,8,13,9,14,16,17,15,1,4,18,19,22,23,24,20,21,25/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s5;s5;s6;s1s7;;;;s2s10s11;s3;s4;s14;s15s16;s1s8;s4s9;d1;d4;s14;s16;s17;s12s15;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;/rC:-1.3907,1.7794,0;-7.8621,-4.116,0;-6.8748,-4.2751,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-7.718,-5.5228,0;-9.2689,-4.26,0;-5.9,.0895,0;-8.4935,-4.8914,0;-6.2434,-3.4996,0;-4.3491,-1.1733,0;-5.612,-2.7242,0;-4.9806,-1.9487,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;-5.4679,-4.131,0;-4.8365,-3.3556,0;-5.756,-1.3173,0;-5.1246,-.5419,0;-8.04,-3.6487,0;-6.6969,-4.7423,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-7.4023,-5.1351,0;-7.3303,-5.8385,0;-8.0337,-5.9106,0;-9.5846,-4.6477,0;-8.9532,-3.8723,0;-9.6566,-3.9443,0;-5.5843,.4773,0;-6.2157,-.2982,0;-6.2878,.4053,0;-8.8092,-5.2791,0;-6.6311,-3.1839,0;-3.9614,-1.489,0;-5.9997,-2.4085,0;-4.5928,-2.2644,0;-.4781,2.7012,0;-2.5525,-1.0242,0;-5.5475,-4.6247,0;-4.3693,-3.1777,0;-6.2233,-1.4952,0;

Duplicates ChEBI188639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188639.sdf

Formula	C₁₇H₃₀N₂O₆
MW	358.43
InChIKey	QBOZJYBWSKZELU-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.1991
PSA	128.12
MR	95.7338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.04682
PM7_Total_Energy_ev	-4637.97711
PM7_Electronic_Energy_ev	-37696.91114
PM7_Dipole_Debye	7.50057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	0.618
PM7_COSMO_Area_square_ang	387.99
PM7_COSMO_Volue_cubic_ang	460.97
PM7_Electron_Affinity_ev	-0.618
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	10.452
PM7_Global_Hardness_ev	5.226
PM7_Global_Softness_ev	0.19135093761959435
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.3065
PM7_Electrophilicity_ev	2.031540757749713
OPENEYE_Name	(~{E},2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxy-2-methoxy-8-methyl-~{N}-[(3~{S})-2-oxoazepan-3-yl]non-6-enamide
SMILES	C1(=O)C(CCCCN1)NC(=O)C(C(C(C(C=CC(C)C)O)O)O)OC
Canonical_SMILES	CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)C(=O)N[C@H]1CCCCNC1=O
InChI	1/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/f/h18-19H
InChI_3D	1S/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1
AuxInfo	1/1/N:10,11,12,5,6,7,2,3,8,13,9,14,16,17,15,1,4,18,19,22,23,24,20,21,25/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s5;s5;s6;s1s7;;;;s2s10s11;s3;s4;s14;s15s16;s1s8;s4s9;d1;d4;s14;s16;s17;s12s15;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;/rC:-1.3907,1.7794,0;-7.8621,-4.116,0;-6.8748,-4.2751,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-7.718,-5.5228,0;-9.2689,-4.26,0;-5.9,.0895,0;-8.4935,-4.8914,0;-6.2434,-3.4996,0;-4.3491,-1.1733,0;-5.612,-2.7242,0;-4.9806,-1.9487,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;-5.4679,-4.131,0;-4.8365,-3.3556,0;-5.756,-1.3173,0;-5.1246,-.5419,0;-8.04,-3.6487,0;-6.6969,-4.7423,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-7.4023,-5.1351,0;-7.3303,-5.8385,0;-8.0337,-5.9106,0;-9.5846,-4.6477,0;-8.9532,-3.8723,0;-9.6566,-3.9443,0;-5.5843,.4773,0;-6.2157,-.2982,0;-6.2878,.4053,0;-8.8092,-5.2791,0;-6.6311,-3.1839,0;-3.9614,-1.489,0;-5.9997,-2.4085,0;-4.5928,-2.2644,0;-.4781,2.7012,0;-2.5525,-1.0242,0;-5.5475,-4.6247,0;-4.3693,-3.1777,0;-6.2233,-1.4952,0;
Duplicates	ChEBI188639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188639.sdf