CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5376_p7 (2278)

Formula C₁₈H₂₀NO₃

MW 298.36

InChIKey PNJUPRNTSWJWAX-DZSYRCEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.4185

PSA 50.97

MR 88.8777

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.87405

PM7_Total_Energy_ev -3544.95175

PM7_Electronic_Energy_ev -27560.69359

PM7_Dipole_Debye 14.32687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 305.36

PM7_COSMO_Volue_cubic_ang 356.66

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -7.874

PM7_Electronigativity_ev 7.874

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 7.85007292985566

OPENEYE_Name (4~{R},5~{R})-11-hydroxy-10-methoxy-5-methyl-spiro[5-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

SMILES c1c2c3c(c(c1OC)O)C4(C=CC(=O)C=C4)CC3[NH+](CC2)C

Canonical_SMILES COc1cc2CC[N@H+]([C@H]3c2c(c1O)[C@@]1(C=CC(=O)C=C1)C3)C

InChI 1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/fC18H20NO3/h19H/q+1

InChI_3D 1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:17,18,7,8,12,9,10,14,1,13,2,11,15,5,3,4,6,16,19,20,21,22/E:(3,4)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;s3s13;s4s9s10s13;;;s14s15s17;d11;s6;s5s18;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s21;s19;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;1,0,0;1.5,.866,0;2.468,3.9703,0;3.0032,2.323,0;1.5169,3.6613,0;2.0522,2.014,0;3.2111,3.3011,0;-1.6473,1.1968,0;.5,3.2709,0;-1.9563,2.1479,0;-.309,2.6831,0;1.309,2.6831,0;-2.7712,3.8184,0;1,-1.7321,0;-1.2872,2.891,0;4.1622,3.6102,0;3.25,.866,0;1.5,-.866,0;-.25,-.433,0;2.5719,4.4593,0;3.3748,1.9884,0;1.1454,3.9958,0;1.9482,1.5249,0;-1.6647,.6971,0;-2.1424,1.1272,0;.1654,3.6425,0;.8346,3.6425,0;-2.3978,1.9131,0;-2.2641,2.5419,0;-.413,3.1722,0;-3.0362,3.3944,0;-2.5063,4.2424,0;-3.1953,4.0833,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;3.5,.433,0;-1.0999,3.3546,0;

Duplicates ChEBI5376_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5376_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5376_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5376_p7.sdf

Formula	C₁₈H₂₀NO₃
MW	298.36
InChIKey	PNJUPRNTSWJWAX-DZSYRCEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.4185
PSA	50.97
MR	88.8777
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.87405
PM7_Total_Energy_ev	-3544.95175
PM7_Electronic_Energy_ev	-27560.69359
PM7_Dipole_Debye	14.32687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	305.36
PM7_COSMO_Volue_cubic_ang	356.66
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-7.874
PM7_Electronigativity_ev	7.874
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	7.85007292985566
OPENEYE_Name	(4~{R},5~{R})-11-hydroxy-10-methoxy-5-methyl-spiro[5-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
SMILES	c1c2c3c(c(c1OC)O)C4(C=CC(=O)C=C4)CC3[NH+](CC2)C
Canonical_SMILES	COc1cc2CC[N@H+]([C@H]3c2c(c1O)[C@@]1(C=CC(=O)C=C1)C3)C
InChI	1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/fC18H20NO3/h19H/q+1
InChI_3D	1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:17,18,7,8,12,9,10,14,1,13,2,11,15,5,3,4,6,16,19,20,21,22/E:(3,4)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;s3s13;s4s9s10s13;;;s14s15s17;d11;s6;s5s18;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s21;s19;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;1,0,0;1.5,.866,0;2.468,3.9703,0;3.0032,2.323,0;1.5169,3.6613,0;2.0522,2.014,0;3.2111,3.3011,0;-1.6473,1.1968,0;.5,3.2709,0;-1.9563,2.1479,0;-.309,2.6831,0;1.309,2.6831,0;-2.7712,3.8184,0;1,-1.7321,0;-1.2872,2.891,0;4.1622,3.6102,0;3.25,.866,0;1.5,-.866,0;-.25,-.433,0;2.5719,4.4593,0;3.3748,1.9884,0;1.1454,3.9958,0;1.9482,1.5249,0;-1.6647,.6971,0;-2.1424,1.1272,0;.1654,3.6425,0;.8346,3.6425,0;-2.3978,1.9131,0;-2.2641,2.5419,0;-.413,3.1722,0;-3.0362,3.3944,0;-2.5063,4.2424,0;-3.1953,4.0833,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;3.5,.433,0;-1.0999,3.3546,0;
Duplicates	ChEBI5376_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5376_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5376_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5376_p7.sdf