CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31436_p7 (9424)

Formula C₁₇H₂₀NO₅

MW 318.35

InChIKey HHEOZJCKMANJQV-SISDTPMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.9337

PSA 64.89

MR 84.0255

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.41846

PM7_Total_Energy_ev -4011.8906

PM7_Electronic_Energy_ev -31685.96953

PM7_Dipole_Debye 6.74003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.77

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 298.48

PM7_COSMO_Volue_cubic_ang 349.31

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 11.77

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 7.0098137964302945

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

SMILES c1c2c(c(c3c1OCO3)OC)C[NH+]4CCC25C4CC(C6C5O6)O

Canonical_SMILES COc1c2C[N@@H+]3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H]([C@H]1[C@@H]4O1)O

InChI 1/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/p+1/fC17H20NO5/h18H/q+1

InChI_3D 1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/p+1/t10-,12-,14+,16+,17+/m1/s1

AuxInfo 1/1/N:17,8,10,1,9,7,11,3,2,15,4,12,6,13,5,14,16,18,22,23,19,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s3;;;s8;;s9;;s13;s9s13;s2s8s12s14;;s7s10s12;s4s11;s5s11;s13s14;s15;s6s17;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;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;-1.901,-.8413,0;-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,-.4074,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-1.1495,1.587,0;-4.4978,.0285,0;1.5,-2.5981,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.401,-.8413,0;-2.0122,-.3539,0;-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;-3.0076,.9161,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-4.8469,.3864,0;-1.7169,-3.0486,0;

Duplicates ChEBI31436_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31436_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31436_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31436_p7.sdf

Formula	C₁₇H₂₀NO₅
MW	318.35
InChIKey	HHEOZJCKMANJQV-SISDTPMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.9337
PSA	64.89
MR	84.0255
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.41846
PM7_Total_Energy_ev	-4011.8906
PM7_Electronic_Energy_ev	-31685.96953
PM7_Dipole_Debye	6.74003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.77
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	298.48
PM7_COSMO_Volue_cubic_ang	349.31
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	11.77
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	7.0098137964302945
OPENEYE_Name	(1~{S},12~{S},13~{R},15~{R},16~{S},18~{R})-9-methoxy-5,7,17-trioxa-12-azoniahexacyclo[10.6.2.0^{1,13}.0^{2,10}.0^{4,8}.0^{16,18}]icosa-2,4(8),9-trien-15-ol
SMILES	c1c2c(c(c3c1OCO3)OC)C[NH+]4CCC25C4CC(C6C5O6)O
Canonical_SMILES	COc1c2C[N@@H+]3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H]([C@H]1[C@@H]4O1)O
InChI	1/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/p+1/fC17H20NO5/h18H/q+1
InChI_3D	1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/p+1/t10-,12-,14+,16+,17+/m1/s1
AuxInfo	1/1/N:17,8,10,1,9,7,11,3,2,15,4,12,6,13,5,14,16,18,22,23,19,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s3;;;s8;;s9;;s13;s9s13;s2s8s12s14;;s7s10s12;s4s11;s5s11;s13s14;s15;s6s17;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;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;-1.901,-.8413,0;-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,-.4074,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-1.1495,1.587,0;-4.4978,.0285,0;1.5,-2.5981,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.401,-.8413,0;-2.0122,-.3539,0;-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;-3.0076,.9161,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-4.8469,.3864,0;-1.7169,-3.0486,0;
Duplicates	ChEBI31436_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31436_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31436_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31436_p7.sdf