CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2689_p7 (767)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey HTAGIZQYGRLQQX-QYVGHCMLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.1048

PSA 49.2

MR 92.1587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.6063

PM7_Total_Energy_ev -3962.13771

PM7_Electronic_Energy_ev -31625.1215

PM7_Dipole_Debye 12.25773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.554

PM7_LUMO_Energy_ev -4.305

PM7_COSMO_Area_square_ang 315.76

PM7_COSMO_Volue_cubic_ang 372.17

PM7_Electron_Affinity_ev 4.305

PM7_Ionization_Energy_ev 11.554

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 8.673881949234378

OPENEYE_Name (1~{R},12~{R},20~{S})-16-methoxy-20-methyl-5,7-dioxa-20-azoniapentacyclo[10.5.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,13,16-pentaen-15-one

SMILES c1c2c(cc3c1OCO3)C45C=C(C(=O)C=C4C(C2)[NH+](CC5)C)OC

Canonical_SMILES COC1=C[C@]23CC[N@@H+]([C@@H](C3=CC1=O)Cc1c2cc2OCOc2c1)C

InChI 1/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/p+1/t14-,19-/m1/s1

AuxInfo 1/1/N:18,19,13,14,12,1,7,2,8,15,3,4,10,16,11,5,6,9,17,20,21,24,22,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;d8;d7;s7s9;s3;;s13;;s10s12;s4s8s10s13;;;s14s16s18;d11;s5s15;s6s15;s9s19;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-2,-1.732,0;0,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-1.5,-.866,0;-1.5,-.866,0;-3,-3.4641,0;-3.5,-2.5981,0;2.5827,.3364,0;-2,-1.732,0;-.5,-2.5981,0;-2.8264,-.7472,0;-.125,1.5155,0;-3,-1.732,0;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;.375,.6495,0;-.25,.433,0;1.25,-2.1651,0;-2.5,-1.732,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-3.883,-2.9195,0;-3.883,-2.2767,0;2.7372,.8119,0;3.0717,.2325,0;-1.5,-1.7321,0;-3.3188,-.6604,0;-2.3339,-.8341,0;-2.7395,-.2548,0;-.558,1.2655,0;.308,1.7655,0;-.375,1.9486,0;-3.4698,-1.561,0;

Duplicates ChEBI2689_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2689_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2689_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2689_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	HTAGIZQYGRLQQX-QYVGHCMLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.1048
PSA	49.2
MR	92.1587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.6063
PM7_Total_Energy_ev	-3962.13771
PM7_Electronic_Energy_ev	-31625.1215
PM7_Dipole_Debye	12.25773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.554
PM7_LUMO_Energy_ev	-4.305
PM7_COSMO_Area_square_ang	315.76
PM7_COSMO_Volue_cubic_ang	372.17
PM7_Electron_Affinity_ev	4.305
PM7_Ionization_Energy_ev	11.554
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	8.673881949234378
OPENEYE_Name	(1~{R},12~{R},20~{S})-16-methoxy-20-methyl-5,7-dioxa-20-azoniapentacyclo[10.5.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,13,16-pentaen-15-one
SMILES	c1c2c(cc3c1OCO3)C45C=C(C(=O)C=C4C(C2)[NH+](CC5)C)OC
Canonical_SMILES	COC1=C[C@]23CC[N@@H+]([C@@H](C3=CC1=O)Cc1c2cc2OCOc2c1)C
InChI	1/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/p+1/t14-,19-/m1/s1
AuxInfo	1/1/N:18,19,13,14,12,1,7,2,8,15,3,4,10,16,11,5,6,9,17,20,21,24,22,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;d8;d7;s7s9;s3;;s13;;s10s12;s4s8s10s13;;;s14s16s18;d11;s5s15;s6s15;s9s19;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-2,-1.732,0;0,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-1.5,-.866,0;-1.5,-.866,0;-3,-3.4641,0;-3.5,-2.5981,0;2.5827,.3364,0;-2,-1.732,0;-.5,-2.5981,0;-2.8264,-.7472,0;-.125,1.5155,0;-3,-1.732,0;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;.375,.6495,0;-.25,.433,0;1.25,-2.1651,0;-2.5,-1.732,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-3.883,-2.9195,0;-3.883,-2.2767,0;2.7372,.8119,0;3.0717,.2325,0;-1.5,-1.7321,0;-3.3188,-.6604,0;-2.3339,-.8341,0;-2.7395,-.2548,0;-.558,1.2655,0;.308,1.7655,0;-.375,1.9486,0;-3.4698,-1.561,0;
Duplicates	ChEBI2689_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2689_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2689_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2689_p7.sdf