CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2901_p7 (899)

Formula C₁₉H₂₇N₂O

MW 299.44

InChIKey XIZYLQMCWHMQNP-JSKNPKPVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.5614

PSA 36.92

MR 99.8724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.15346

PM7_Total_Energy_ev -3359.87542

PM7_Electronic_Energy_ev -28679.9189

PM7_Dipole_Debye 11.01034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.974

PM7_LUMO_Energy_ev -3.372

PM7_COSMO_Area_square_ang 315.38

PM7_COSMO_Volue_cubic_ang 404.23

PM7_Electron_Affinity_ev 3.372

PM7_Ionization_Energy_ev 11.974

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -7.673

PM7_Electronigativity_ev 7.673

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 6.844330272029761

OPENEYE_Name (~{Z})-3-phenyl-1-[(3~{R})-3-[(2~{S})-piperidin-1-ium-2-yl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)N2CCCC(C2)C3CCCC[NH2+]3

Canonical_SMILES O=C(N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1)/C=Cc1ccccc1

InChI 1/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/fC19H27N2O/h20H/q+1

InChI_3D 1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/b12-11-/t17-,18+/m1/s1

AuxInfo 1/1/N:1,2,3,10,11,12,4,5,13,14,7,8,15,16,17,6,18,19,9,20,21,22/E:(2,3)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;;s12;s10;s11;s12;;s13s17;s14s18;s15s19;s9s16s17;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:4.9336,-1.8811,0;4.0676,-1.381,0;5.8026,-1.3861,0;4.0706,-.3758,0;5.8056,-.3809,0;4.9396,.1293,0;4.9425,1.1293,0;4.078,1.6319,0;4.081,2.6319,0;;-.8675,.4975,0;2.3445,4.6448,0;1.4784,4.1448,0;.8675,.4975,0;-.8675,1.5027,0;3.2135,4.1396,0;2.3415,2.6396,0;1.4725,3.1448,0;.8675,1.5027,0;0,2.0104,0;3.2164,3.1344,0;4.9485,3.1293,0;4.9321,-2.3811,0;3.6342,-1.6303,0;6.2345,-1.6381,0;3.6376,-.1258,0;6.2401,-.1335,0;5.3763,1.378,0;3.6443,1.3832,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;2.0235,5.0281,0;2.6666,5.0271,0;.9856,4.0599,0;1.3083,4.615,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.385,4.6093,0;3.706,4.0532,0;2.6603,2.2544,0;2.0183,2.2582,0;.9805,3.234,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI2901_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p7.sdf

Formula	C₁₉H₂₇N₂O
MW	299.44
InChIKey	XIZYLQMCWHMQNP-JSKNPKPVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.5614
PSA	36.92
MR	99.8724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.15346
PM7_Total_Energy_ev	-3359.87542
PM7_Electronic_Energy_ev	-28679.9189
PM7_Dipole_Debye	11.01034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.974
PM7_LUMO_Energy_ev	-3.372
PM7_COSMO_Area_square_ang	315.38
PM7_COSMO_Volue_cubic_ang	404.23
PM7_Electron_Affinity_ev	3.372
PM7_Ionization_Energy_ev	11.974
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-7.673
PM7_Electronigativity_ev	7.673
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	6.844330272029761
OPENEYE_Name	(~{Z})-3-phenyl-1-[(3~{R})-3-[(2~{S})-piperidin-1-ium-2-yl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)N2CCCC(C2)C3CCCC[NH2+]3
Canonical_SMILES	O=C(N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1)/C=Cc1ccccc1
InChI	1/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/fC19H27N2O/h20H/q+1
InChI_3D	1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/b12-11-/t17-,18+/m1/s1
AuxInfo	1/1/N:1,2,3,10,11,12,4,5,13,14,7,8,15,16,17,6,18,19,9,20,21,22/E:(2,3)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;;s12;s10;s11;s12;;s13s17;s14s18;s15s19;s9s16s17;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:4.9336,-1.8811,0;4.0676,-1.381,0;5.8026,-1.3861,0;4.0706,-.3758,0;5.8056,-.3809,0;4.9396,.1293,0;4.9425,1.1293,0;4.078,1.6319,0;4.081,2.6319,0;;-.8675,.4975,0;2.3445,4.6448,0;1.4784,4.1448,0;.8675,.4975,0;-.8675,1.5027,0;3.2135,4.1396,0;2.3415,2.6396,0;1.4725,3.1448,0;.8675,1.5027,0;0,2.0104,0;3.2164,3.1344,0;4.9485,3.1293,0;4.9321,-2.3811,0;3.6342,-1.6303,0;6.2345,-1.6381,0;3.6376,-.1258,0;6.2401,-.1335,0;5.3763,1.378,0;3.6443,1.3832,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;2.0235,5.0281,0;2.6666,5.0271,0;.9856,4.0599,0;1.3083,4.615,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.385,4.6093,0;3.706,4.0532,0;2.6603,2.2544,0;2.0183,2.2582,0;.9805,3.234,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI2901_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p7.sdf