CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7621_p0 (3408)

Formula C₁₉H₂₄N₂O₂

MW 312.41

InChIKey HIOAYNMZFIHQNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.6061

PSA 55.73

MR 94.9733

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.70384

PM7_Total_Energy_ev -3620.12808

PM7_Electronic_Energy_ev -31457.51191

PM7_Dipole_Debye 5.05248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 302.59

PM7_COSMO_Volue_cubic_ang 369.1

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -3.798

PM7_Electronigativity_ev 3.798

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 1.6831743290548424

OPENEYE_Name (1~{R},9~{R},10~{S},12~{R},13~{S},14~{R},15~{R},16~{S},17~{S},18~{R})-13-ethyl-8,15-diazahexacyclo[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)N5C(C6CC)O

Canonical_SMILES CC[C@H]1[C@@H]2C[C@@H]3N([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

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/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,7,8,11,9,5,6,12,13,10,14,15,16,17,20,21,22,23/rA:47cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI7621_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p0.sdf

Formula	C₁₉H₂₄N₂O₂
MW	312.41
InChIKey	HIOAYNMZFIHQNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.6061
PSA	55.73
MR	94.9733
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.70384
PM7_Total_Energy_ev	-3620.12808
PM7_Electronic_Energy_ev	-31457.51191
PM7_Dipole_Debye	5.05248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	302.59
PM7_COSMO_Volue_cubic_ang	369.1
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-3.798
PM7_Electronigativity_ev	3.798
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	1.6831743290548424
OPENEYE_Name	(1~{R},9~{R},10~{S},12~{R},13~{S},14~{R},15~{R},16~{S},17~{S},18~{R})-13-ethyl-8,15-diazahexacyclo[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)N5C(C6CC)O
Canonical_SMILES	CC[C@H]1[C@@H]2C[C@@H]3N([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
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/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,7,8,11,9,5,6,12,13,10,14,15,16,17,20,21,22,23/rA:47cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI7621_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7621_p0.sdf