CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31896_p7 (9878)

Formula C₁₈H₂₄NO₅

MW 334.39

InChIKey OHZXJDOKMFHAFO-YWJRPXRVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.8141

PSA 72.59

MR 92.1803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.89148

PM7_Total_Energy_ev -4189.43361

PM7_Electronic_Energy_ev -34169.4681

PM7_Dipole_Debye 7.33168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.846

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 335.29

PM7_COSMO_Volue_cubic_ang 396.61

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.846

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -7.717

PM7_Electronigativity_ev 7.717

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 7.211442116735287

OPENEYE_Name (1~{S},9~{S},13~{R},14~{R},15~{S},16~{S})-4,5,14-trimethoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,11-tetraene-13,15-diol

SMILES c1c2c(cc(c1OC)OC)C3C4C(=CC[NH+]4C2)C(C(C3O)OC)O

Canonical_SMILES CO[C@H]1[C@H](O)C2=CC[N@@H+]3[C@H]2[C@@H]([C@@H]1O)c1cc(OC)c(cc1C3)OC

InChI 1/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/fC18H24NO5/h19H/q+1

InChI_3D 1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15+,16+,17-,18-/m0/s1

AuxInfo 1/1/N:16,17,18,7,10,1,2,9,3,8,4,5,6,11,12,13,14,15,19,20,21,22,23,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s7;s4;s8s11;s8;s11;s13s14;;;;s9s10s12;s13;s14;s5s16;s6s17;s15s18;s1;s2;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s19;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;;0,1.0273,0;5.3118,1.0353,0;4.4381,1.5218,0;2.66,-.5097,0;5.3194,.0131,0;2.6635,1.5469,0;3.5469,1.022,0;4.4538,2.5485,0;2.6713,2.5714,0;3.5704,3.0733,0;-.8638,-1.5013,0;-1.732,1.0222,0;1.832,5.2041,0;3.5546,-.0001,0;5.0743,4.1848,0;1.6848,2.4075,0;-.8653,-.5013,0;-.8675,1.5247,0;2.4641,4.4293,0;.8864,-1.0084,0;.8866,2.0462,0;5.7419,1.2903,0;2.9801,-.8938,0;2.3382,-.8924,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;3.5532,1.522,0;4.9449,2.4546,0;2.506,3.0433,0;3.8968,3.4521,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;1.4445,4.888,0;2.2194,5.5202,0;1.5159,5.5915,0;5.5678,4.265,0;1.3672,2.7937,0;3.1214,.2495,0;

Duplicates ChEBI31896_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31896_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31896_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31896_p7.sdf

Formula	C₁₈H₂₄NO₅
MW	334.39
InChIKey	OHZXJDOKMFHAFO-YWJRPXRVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.8141
PSA	72.59
MR	92.1803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.89148
PM7_Total_Energy_ev	-4189.43361
PM7_Electronic_Energy_ev	-34169.4681
PM7_Dipole_Debye	7.33168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.846
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	335.29
PM7_COSMO_Volue_cubic_ang	396.61
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.846
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-7.717
PM7_Electronigativity_ev	7.717
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	7.211442116735287
OPENEYE_Name	(1~{S},9~{S},13~{R},14~{R},15~{S},16~{S})-4,5,14-trimethoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,11-tetraene-13,15-diol
SMILES	c1c2c(cc(c1OC)OC)C3C4C(=CC[NH+]4C2)C(C(C3O)OC)O
Canonical_SMILES	CO[C@H]1[C@H](O)C2=CC[N@@H+]3[C@H]2[C@@H]([C@@H]1O)c1cc(OC)c(cc1C3)OC
InChI	1/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/fC18H24NO5/h19H/q+1
InChI_3D	1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15+,16+,17-,18-/m0/s1
AuxInfo	1/1/N:16,17,18,7,10,1,2,9,3,8,4,5,6,11,12,13,14,15,19,20,21,22,23,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s7;s4;s8s11;s8;s11;s13s14;;;;s9s10s12;s13;s14;s5s16;s6s17;s15s18;s1;s2;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s19;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;;0,1.0273,0;5.3118,1.0353,0;4.4381,1.5218,0;2.66,-.5097,0;5.3194,.0131,0;2.6635,1.5469,0;3.5469,1.022,0;4.4538,2.5485,0;2.6713,2.5714,0;3.5704,3.0733,0;-.8638,-1.5013,0;-1.732,1.0222,0;1.832,5.2041,0;3.5546,-.0001,0;5.0743,4.1848,0;1.6848,2.4075,0;-.8653,-.5013,0;-.8675,1.5247,0;2.4641,4.4293,0;.8864,-1.0084,0;.8866,2.0462,0;5.7419,1.2903,0;2.9801,-.8938,0;2.3382,-.8924,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;3.5532,1.522,0;4.9449,2.4546,0;2.506,3.0433,0;3.8968,3.4521,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;1.4445,4.888,0;2.2194,5.5202,0;1.5159,5.5915,0;5.5678,4.265,0;1.3672,2.7937,0;3.1214,.2495,0;
Duplicates	ChEBI31896_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31896_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31896_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31896_p7.sdf