CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4739_p7 (1916)

Formula C₁₉H₂₅N₂O

MW 297.42

InChIKey HONLKDDLTAZVQV-TYUQMBBINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.7774

PSA 29.6

MR 93.9215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.797

PM7_Total_Energy_ev -3332.62066

PM7_Electronic_Energy_ev -28996.47165

PM7_Dipole_Debye 9.82836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.176

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 303.11

PM7_COSMO_Volue_cubic_ang 371.06

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 11.176

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -7.3445

PM7_Electronigativity_ev 7.3445

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 7.039237929009526

OPENEYE_Name (11~{S},15~{R},17~{R},19~{R})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraen-17-ol

SMILES c1ccc2c(c1)c3c4n2C(CC5(C4[NH+](CC3)CCC5)CC)O

Canonical_SMILES CC[C@@]12CCC[N@@H+]3[C@H]2c2n([C@@H](C1)O)c1c(c2CC3)cccc1

InChI 1/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/fC19H25N2O/h20H/q+1

InChI_3D 1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18+,19-/m1/s1

AuxInfo 1/1/N:18,19,1,2,10,3,4,9,11,14,13,12,5,6,7,16,8,15,17,21,20,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s9;s10;s8;s12;s11s12s15;;s17s18;s7s8s16;s13s14s15;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s22;s21;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;5.216,-1.0066,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;4.3446,-1.5087,0;5.2134,.0006,0;7.5918,-1.3799,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;5.4684,-2.8502,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;5.7083,-.9191,0;5.3871,-1.4764,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;4.0229,-1.8915,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;6.9779,-.4455,0;6.4759,-1.3103,0;5.297,-3.3199,0;4.7865,1.259,0;

Duplicates ChEBI4739_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4739_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4739_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4739_p7.sdf

Formula	C₁₉H₂₅N₂O
MW	297.42
InChIKey	HONLKDDLTAZVQV-TYUQMBBINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.7774
PSA	29.6
MR	93.9215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.797
PM7_Total_Energy_ev	-3332.62066
PM7_Electronic_Energy_ev	-28996.47165
PM7_Dipole_Debye	9.82836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.176
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	303.11
PM7_COSMO_Volue_cubic_ang	371.06
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	11.176
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-7.3445
PM7_Electronigativity_ev	7.3445
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	7.039237929009526
OPENEYE_Name	(11~{S},15~{R},17~{R},19~{R})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraen-17-ol
SMILES	c1ccc2c(c1)c3c4n2C(CC5(C4[NH+](CC3)CCC5)CC)O
Canonical_SMILES	CC[C@@]12CCC[N@@H+]3[C@H]2c2n([C@@H](C1)O)c1c(c2CC3)cccc1
InChI	1/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/fC19H25N2O/h20H/q+1
InChI_3D	1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18+,19-/m1/s1
AuxInfo	1/1/N:18,19,1,2,10,3,4,9,11,14,13,12,5,6,7,16,8,15,17,21,20,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s9;s10;s8;s12;s11s12s15;;s17s18;s7s8s16;s13s14s15;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s22;s21;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;5.216,-1.0066,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;4.3446,-1.5087,0;5.2134,.0006,0;7.5918,-1.3799,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;5.4684,-2.8502,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;5.7083,-.9191,0;5.3871,-1.4764,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;4.0229,-1.8915,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;6.9779,-.4455,0;6.4759,-1.3103,0;5.297,-3.3199,0;4.7865,1.259,0;
Duplicates	ChEBI4739_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4739_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4739_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4739_p7.sdf