CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31043_p7 (9081)

Formula C₁₇H₂₂NO₅

MW 320.36

InChIKey YDHBKYCFICHVSW-XMEWLVLANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.9173

PSA 72.59

MR 86.2163

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.86033

PM7_Total_Energy_ev -4040.4595

PM7_Electronic_Energy_ev -32590.78502

PM7_Dipole_Debye 9.1462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.618

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 301.07

PM7_COSMO_Volue_cubic_ang 358.6

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 11.618

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -7.478

PM7_Electronigativity_ev 7.478

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 6.753681642512078

OPENEYE_Name (1~{S},12~{S},13~{R},16~{S},17~{R})-9-methoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-triene-16,17-diol

SMILES c1c2c(c(c3c1OCO3)OC)C[NH+]4CCC25C4CCC(C5O)O

Canonical_SMILES COc1c2C[N@@H+]3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4O)O

InChI 1/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/p+1/fC17H22NO5/h18H/q+1

InChI_3D 1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/p+1/t11-,13+,16-,17-/m0/s1

AuxInfo 1/1/N:17,9,8,10,11,1,7,12,3,2,14,4,13,6,5,15,16,18,21,22,23,19,20/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s3;;s8;;s10;;s8;s9;s14;s2s10s13s15;;s7s11s13;s4s12;s5s12;s14;s15;s6s17;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;s22;s18;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;-.5,-2.5981,0;-1.9757,-6.2198,0;-2.8019,-5.6565,0;-1.901,-4.3548,0;-2.1235,-3.3799,0;2.5827,.3364,0;-1.0747,-5.7859,0;-2.7272,-4.6593,0;-1.8262,-4.2254,0;-1,-4.7887,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-4.4685,-4.8335,0;-2.8478,-2.8045,0;1.5,-2.5981,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-1.6838,-6.6258,0;-2.3248,-6.5777,0;-3.0076,-6.1122,0;-3.2865,-5.5331,0;-2.0122,-4.8423,0;-2.401,-4.3548,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;-.6616,-6.0676,0;-2.8626,-4.178,0;-1.4771,-3.8675,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-4.7604,-4.4276,0;-3.3453,-2.8543,0;-1.2831,-3.0486,0;

Duplicates ChEBI31043_p7;ChEBI68306_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31043_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31043_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31043_p7.sdf

Formula	C₁₇H₂₂NO₅
MW	320.36
InChIKey	YDHBKYCFICHVSW-XMEWLVLANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.9173
PSA	72.59
MR	86.2163
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.86033
PM7_Total_Energy_ev	-4040.4595
PM7_Electronic_Energy_ev	-32590.78502
PM7_Dipole_Debye	9.1462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.618
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	301.07
PM7_COSMO_Volue_cubic_ang	358.6
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	11.618
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-7.478
PM7_Electronigativity_ev	7.478
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	6.753681642512078
OPENEYE_Name	(1~{S},12~{S},13~{R},16~{S},17~{R})-9-methoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-triene-16,17-diol
SMILES	c1c2c(c(c3c1OCO3)OC)C[NH+]4CCC25C4CCC(C5O)O
Canonical_SMILES	COc1c2C[N@@H+]3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4O)O
InChI	1/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/p+1/fC17H22NO5/h18H/q+1
InChI_3D	1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/p+1/t11-,13+,16-,17-/m0/s1
AuxInfo	1/1/N:17,9,8,10,11,1,7,12,3,2,14,4,13,6,5,15,16,18,21,22,23,19,20/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s3;;s8;;s10;;s8;s9;s14;s2s10s13s15;;s7s11s13;s4s12;s5s12;s14;s15;s6s17;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;s22;s18;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;-.5,-2.5981,0;-1.9757,-6.2198,0;-2.8019,-5.6565,0;-1.901,-4.3548,0;-2.1235,-3.3799,0;2.5827,.3364,0;-1.0747,-5.7859,0;-2.7272,-4.6593,0;-1.8262,-4.2254,0;-1,-4.7887,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-4.4685,-4.8335,0;-2.8478,-2.8045,0;1.5,-2.5981,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-1.6838,-6.6258,0;-2.3248,-6.5777,0;-3.0076,-6.1122,0;-3.2865,-5.5331,0;-2.0122,-4.8423,0;-2.401,-4.3548,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;-.6616,-6.0676,0;-2.8626,-4.178,0;-1.4771,-3.8675,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-4.7604,-4.4276,0;-3.3453,-2.8543,0;-1.2831,-3.0486,0;
Duplicates	ChEBI31043_p7;ChEBI68306_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31043_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31043_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31043_p7.sdf