CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3475_p0 (1285)

Formula C₁₈H₂₁NO₆

MW 347.37

InChIKey GKZWOVRDMISXTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.3444

PSA 72.92

MR 88.9548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.56545

PM7_Total_Energy_ev -4449.06858

PM7_Electronic_Energy_ev -36230.65754

PM7_Dipole_Debye 3.25509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 322.97

PM7_COSMO_Volue_cubic_ang 379.34

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.4825

PM7_Electronigativity_ev 4.4825

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.3055428858290306

OPENEYE_Name (1~{S},12~{R},13~{R},15~{R},16~{S},18~{R},19~{S})-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0^{1,13}.0^{2,10}.0^{4,8}.0^{16,18}]icosa-2,4(8),9-trien-19-ol

SMILES c1c2c(c(c3c1OCO3)OC)CN4CC(C25C4CC(C6C5O6)OC)O

Canonical_SMILES CO[C@@H]1C[C@H]2N3Cc4c([C@@]2([C@@H]2[C@H]1O2)[C@@H](C3)O)cc1c(c4OC)OCO1

InChI 1/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3

InChI_3D 1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12-,13-,16+,17+,18+/m1/s1

AuxInfo 1/0/N:18,17,1,8,7,9,10,3,2,14,4,11,15,6,5,12,13,16,19,23,25,24,20,21,22/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s3;;;;s8;;s12;s8s12;s9;s2s11s13s15;;;s7s9s11;s4s10;s5s10;s12s13;s15;s6s17;s14s18;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s23;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;-.5,-2.5981,0;-2.7272,-.5369,0;-2.1235,-1.8162,0;2.5827,.3364,0;-1.8262,-.9708,0;-1.9757,1.0237,0;-1.0747,.5898,0;-2.8019,.4603,0;-1.901,-.8413,0;-1,-.4074,0;2.5,-2.5981,0;-3.6245,2.2833,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-1.1495,1.587,0;-2.1235,.1336,0;1.5,-2.5981,0;-3.2132,1.3718,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.8626,-1.0182,0;-3.2247,-.4871,0;-2.4352,-2.2072,0;-2.574,-1.5993,0;2.7372,.8119,0;3.0717,.2325,0;-1.3758,-1.1877,0;-2.2574,1.4368,0;-1.4878,.3081,0;-3.2865,.337,0;-2.401,-.8413,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.1688,2.489,0;-3.8302,2.7391,0;-4.0803,2.0777,0;-2.6013,.281,0;

Duplicates ChEBI3475_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3475_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3475_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3475_p0.sdf

Formula	C₁₈H₂₁NO₆
MW	347.37
InChIKey	GKZWOVRDMISXTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.3444
PSA	72.92
MR	88.9548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.56545
PM7_Total_Energy_ev	-4449.06858
PM7_Electronic_Energy_ev	-36230.65754
PM7_Dipole_Debye	3.25509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	322.97
PM7_COSMO_Volue_cubic_ang	379.34
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.4825
PM7_Electronigativity_ev	4.4825
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.3055428858290306
OPENEYE_Name	(1~{S},12~{R},13~{R},15~{R},16~{S},18~{R},19~{S})-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.0^{1,13}.0^{2,10}.0^{4,8}.0^{16,18}]icosa-2,4(8),9-trien-19-ol
SMILES	c1c2c(c(c3c1OCO3)OC)CN4CC(C25C4CC(C6C5O6)OC)O
Canonical_SMILES	CO[C@@H]1C[C@H]2N3Cc4c([C@@]2([C@@H]2[C@H]1O2)[C@@H](C3)O)cc1c(c4OC)OCO1
InChI	1/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3
InChI_3D	1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12-,13-,16+,17+,18+/m1/s1
AuxInfo	1/0/N:18,17,1,8,7,9,10,3,2,14,4,11,15,6,5,12,13,16,19,23,25,24,20,21,22/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s3;;;;s8;;s12;s8s12;s9;s2s11s13s15;;;s7s9s11;s4s10;s5s10;s12s13;s15;s6s17;s14s18;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s23;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;-.5,-2.5981,0;-2.7272,-.5369,0;-2.1235,-1.8162,0;2.5827,.3364,0;-1.8262,-.9708,0;-1.9757,1.0237,0;-1.0747,.5898,0;-2.8019,.4603,0;-1.901,-.8413,0;-1,-.4074,0;2.5,-2.5981,0;-3.6245,2.2833,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-1.1495,1.587,0;-2.1235,.1336,0;1.5,-2.5981,0;-3.2132,1.3718,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.8626,-1.0182,0;-3.2247,-.4871,0;-2.4352,-2.2072,0;-2.574,-1.5993,0;2.7372,.8119,0;3.0717,.2325,0;-1.3758,-1.1877,0;-2.2574,1.4368,0;-1.4878,.3081,0;-3.2865,.337,0;-2.401,-.8413,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.1688,2.489,0;-3.8302,2.7391,0;-4.0803,2.0777,0;-2.6013,.281,0;
Duplicates	ChEBI3475_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3475_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3475_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3475_p0.sdf