CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7621_p7 (3409)

Formula C₁₉H₂₅N₂O₂

MW 313.42

InChIKey HIOAYNMZFIHQNS-PPECECDXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.8203

PSA 56.93

MR 95.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.50113

PM7_Total_Energy_ev -3627.66397

PM7_Electronic_Energy_ev -31957.1066

PM7_Dipole_Debye 6.30831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.458

PM7_LUMO_Energy_ev -3.349

PM7_COSMO_Area_square_ang 304.58

PM7_COSMO_Volue_cubic_ang 374.7

PM7_Electron_Affinity_ev 3.349

PM7_Ionization_Energy_ev 11.458

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -7.4035

PM7_Electronigativity_ev 7.4035

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 6.759379979035639

OPENEYE_Name (1~{R},9~{R},10~{S},12~{R},13~{S},14~{R},15~{R},16~{S},17~{S},18~{R})-13-ethyl-8-aza-15-azoniahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

SMILES c1ccc2c(c1)C34CC5C(C3O)C6CC(C4N2)[NH+]5C(C6CC)O

Canonical_SMILES CC[C@H]1[C@@H]2C[C@@H]3[N@H+]([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3Nc3c2cccc3)C1

InChI 1/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/fC19H25N2O2/h21H/q+1

InChI_3D 1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,7,8,11,9,5,6,12,13,10,14,15,16,17,20,21,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s9;s7;s8s10;s12;s10;s11;s5s8s14s15;;s11s18;s6s14;s12s13s16;s15;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s22;s23;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;6.8109,-.2512,0;3.2872,-.4862,0;5.9233,-.7118,0;5.0097,-.3051,0;9.6186,.3242,0;7.0041,.7299,0;4.2007,-.8929,0;6.3575,1.4928,0;4.7007,.646,0;8.6346,.1457,0;2.4781,-1.0739,0;12.3291,-.1398,0;11.3435,.0289,0;5.358,1.5227,0;7.988,.9085,0;4.5178,2.3864,0;9.2414,-1.4958,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.3106,-.2362,0;6.9367,-.7351,0;2.9275,-.1388,0;3.5668,-.0716,0;5.9755,-1.2091,0;5.062,-.8024,0;9.6211,-.1758,0;7.1728,1.2006,0;3.7962,-1.1868,0;6.1406,1.0423,0;5.1898,.7499,0;8.2029,-.1065,0;12.4135,.353,0;12.2448,-.6326,0;12.822,-.2242,0;11.4278,.5218,0;11.2591,-.4639,0;5.0521,1.1272,0;4.061,2.5897,0;8.9219,-1.8804,0;8.1567,1.3792,0;

Duplicates ChEBI7621_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p7.sdf

Formula	C₁₉H₂₅N₂O₂
MW	313.42
InChIKey	HIOAYNMZFIHQNS-PPECECDXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.8203
PSA	56.93
MR	95.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.50113
PM7_Total_Energy_ev	-3627.66397
PM7_Electronic_Energy_ev	-31957.1066
PM7_Dipole_Debye	6.30831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.458
PM7_LUMO_Energy_ev	-3.349
PM7_COSMO_Area_square_ang	304.58
PM7_COSMO_Volue_cubic_ang	374.7
PM7_Electron_Affinity_ev	3.349
PM7_Ionization_Energy_ev	11.458
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-7.4035
PM7_Electronigativity_ev	7.4035
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	6.759379979035639
OPENEYE_Name	(1~{R},9~{R},10~{S},12~{R},13~{S},14~{R},15~{R},16~{S},17~{S},18~{R})-13-ethyl-8-aza-15-azoniahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol
SMILES	c1ccc2c(c1)C34CC5C(C3O)C6CC(C4N2)[NH+]5C(C6CC)O
Canonical_SMILES	CC[C@H]1[C@@H]2C[C@@H]3[N@H+]([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3Nc3c2cccc3)C1
InChI	1/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/fC19H25N2O2/h21H/q+1
InChI_3D	1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,7,8,11,9,5,6,12,13,10,14,15,16,17,20,21,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s9;s7;s8s10;s12;s10;s11;s5s8s14s15;;s11s18;s6s14;s12s13s16;s15;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s22;s23;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;6.8109,-.2512,0;3.2872,-.4862,0;5.9233,-.7118,0;5.0097,-.3051,0;9.6186,.3242,0;7.0041,.7299,0;4.2007,-.8929,0;6.3575,1.4928,0;4.7007,.646,0;8.6346,.1457,0;2.4781,-1.0739,0;12.3291,-.1398,0;11.3435,.0289,0;5.358,1.5227,0;7.988,.9085,0;4.5178,2.3864,0;9.2414,-1.4958,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.3106,-.2362,0;6.9367,-.7351,0;2.9275,-.1388,0;3.5668,-.0716,0;5.9755,-1.2091,0;5.062,-.8024,0;9.6211,-.1758,0;7.1728,1.2006,0;3.7962,-1.1868,0;6.1406,1.0423,0;5.1898,.7499,0;8.2029,-.1065,0;12.4135,.353,0;12.2448,-.6326,0;12.822,-.2242,0;11.4278,.5218,0;11.2591,-.4639,0;5.0521,1.1272,0;4.061,2.5897,0;8.9219,-1.8804,0;8.1567,1.3792,0;
Duplicates	ChEBI7621_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p7.sdf