CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2529_p7 (646)

Formula C₁₉H₂₄NO₅

MW 346.4

InChIKey KTRLYLXLXTXHPM-LZCAWDCNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.3371

PSA 81.6

MR 96.1134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.64394

PM7_Total_Energy_ev -4312.78425

PM7_Electronic_Energy_ev -36497.58593

PM7_Dipole_Debye 8.3411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.658

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 332.14

PM7_COSMO_Volue_cubic_ang 401.64

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.658

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -7.648

PM7_Electronigativity_ev 7.648

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 7.293254862842892

OPENEYE_Name (1~{S},10~{S})-3-hydroxy-4,11,12-trimethoxy-17-azoniatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

SMILES c1cc(c(c2c1CCC34C2(CC(=O)C(=C3OC)OC)CC[NH2+]4)O)OC

Canonical_SMILES COC1=C(OC)[C@]23[C@](CC1=O)(CC[NH2+]2)c1c(CC3)ccc(c1O)OC

InChI 1/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/p+1/fC19H24NO5/h20H/q+1

InChI_3D 1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/p+1/t18-,19+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,10,12,13,14,11,3,9,5,4,6,7,8,15,16,20,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s7;s3;s9;s10;;s13;s4s11s13;s8s12s15;;;;s14s16;d9;s6;s5s17;s7s18;s8s19;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s20;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;4.5,-.866,0;4,0,0;4,-1.7321,0;1.5,.866,0;3,-1.7321,0;2.5,.866,0;3.1691,-1.6092,0;4.0827,-1.2024,0;2.5,-.866,0;3,0,0;-1.5,-2.5981,0;6.75,0,0;4.375,2.3816,0;3.9781,-.2079,0;4.5,-2.5981,0;1.5,-2.5981,0;-.5,-2.5981,0;6.25,-.866,0;4.875,1.5155,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;3.0868,-2.2245,0;2.5302,-1.9031,0;2.4132,1.3584,0;2.9698,1.037,0;3.4191,-2.0422,0;2.7646,-1.9031,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.317,.25,0;7.183,-.25,0;7,.433,0;3.942,2.1316,0;4.808,2.6316,0;4.125,2.8146,0;4.0304,.2893,0;1.25,-3.0311,0;4.4781,-.2079,0;

Duplicates ChEBI2529_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2529_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2529_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2529_p7.sdf

Formula	C₁₉H₂₄NO₅
MW	346.4
InChIKey	KTRLYLXLXTXHPM-LZCAWDCNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.3371
PSA	81.6
MR	96.1134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.64394
PM7_Total_Energy_ev	-4312.78425
PM7_Electronic_Energy_ev	-36497.58593
PM7_Dipole_Debye	8.3411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.658
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	332.14
PM7_COSMO_Volue_cubic_ang	401.64
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.658
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-7.648
PM7_Electronigativity_ev	7.648
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	7.293254862842892
OPENEYE_Name	(1~{S},10~{S})-3-hydroxy-4,11,12-trimethoxy-17-azoniatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one
SMILES	c1cc(c(c2c1CCC34C2(CC(=O)C(=C3OC)OC)CC[NH2+]4)O)OC
Canonical_SMILES	COC1=C(OC)[C@]23[C@](CC1=O)(CC[NH2+]2)c1c(CC3)ccc(c1O)OC
InChI	1/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/p+1/fC19H24NO5/h20H/q+1
InChI_3D	1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/p+1/t18-,19+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,10,12,13,14,11,3,9,5,4,6,7,8,15,16,20,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s7;s3;s9;s10;;s13;s4s11s13;s8s12s15;;;;s14s16;d9;s6;s5s17;s7s18;s8s19;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s20;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;4.5,-.866,0;4,0,0;4,-1.7321,0;1.5,.866,0;3,-1.7321,0;2.5,.866,0;3.1691,-1.6092,0;4.0827,-1.2024,0;2.5,-.866,0;3,0,0;-1.5,-2.5981,0;6.75,0,0;4.375,2.3816,0;3.9781,-.2079,0;4.5,-2.5981,0;1.5,-2.5981,0;-.5,-2.5981,0;6.25,-.866,0;4.875,1.5155,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;3.0868,-2.2245,0;2.5302,-1.9031,0;2.4132,1.3584,0;2.9698,1.037,0;3.4191,-2.0422,0;2.7646,-1.9031,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.317,.25,0;7.183,-.25,0;7,.433,0;3.942,2.1316,0;4.808,2.6316,0;4.125,2.8146,0;4.0304,.2893,0;1.25,-3.0311,0;4.4781,-.2079,0;
Duplicates	ChEBI2529_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2529_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2529_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2529_p7.sdf