CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9969_p0 (4572)

Formula C₁₅H₂₀N₂O

MW 244.34

InChIKey CUANCTHYEDWUMU-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.8487

PSA 32.34

MR 79.3637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.80052

PM7_Total_Energy_ev -2780.45309

PM7_Electronic_Energy_ev -20146.47376

PM7_Dipole_Debye 4.44386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 275.54

PM7_COSMO_Volue_cubic_ang 314.53

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.1591769759450172

OPENEYE_Name (3~{S},5~{S},9~{a}~{S})-3-benzyl-2,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-1-one

SMILES c1ccc(cc1)CC2CN3CCCCC3C(=O)N2

Canonical_SMILES O=C1N[C@H](CN2[C@H]1CCCC2)Cc1ccccc1

InChI 1/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/f/h16H

InChI_3D 1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,8,9,4,5,10,11,15,12,6,14,13,7,16,17,18/E:(2,3)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;s7s10;s12;s6s14;s7s14;s11s12s13;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;/rC:-8.16,-.8379,0;-7.8225,.1035,0;-7.5179,-1.6046,0;-6.8329,.28,0;-6.5283,-1.4281,0;-6.1808,-.485,0;-2.6056,-1.5057,0;.0013,-1.0057,0;;-.8697,-1.5068,0;-.8723,.5045,0;-2.6056,.5056,0;-1.7364,-1.0079,0;-3.4735,-.0022,0;-5.1963,-.3094,0;-3.4735,-1.0079,0;-1.7377,-.0022,0;-2.6059,-2.5057,0;-8.6522,-.9256,0;-8.1452,.4854,0;-7.6887,-2.0745,0;-6.6642,.7506,0;-6.2073,-1.8115,0;.4937,-.9187,0;.172,-1.4756,0;.171,.4698,0;.4925,-.0865,0;-.5485,-1.89,0;-1.191,-1.8899,0;-1.1952,.8863,0;-.5515,.888,0;-2.9277,.888,0;-2.2835,.888,0;-2.1691,-.7574,0;-3.6463,.467,0;-5.2841,.1828,0;-5.1086,-.8016,0;-3.9062,-1.2585,0;

Duplicates ChEBI9969_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p0.sdf

Formula	C₁₅H₂₀N₂O
MW	244.34
InChIKey	CUANCTHYEDWUMU-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.8487
PSA	32.34
MR	79.3637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.80052
PM7_Total_Energy_ev	-2780.45309
PM7_Electronic_Energy_ev	-20146.47376
PM7_Dipole_Debye	4.44386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	275.54
PM7_COSMO_Volue_cubic_ang	314.53
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.1591769759450172
OPENEYE_Name	(3~{S},5~{S},9~{a}~{S})-3-benzyl-2,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-1-one
SMILES	c1ccc(cc1)CC2CN3CCCCC3C(=O)N2
Canonical_SMILES	O=C1N[C@H](CN2[C@H]1CCCC2)Cc1ccccc1
InChI	1/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/f/h16H
InChI_3D	1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,8,9,4,5,10,11,15,12,6,14,13,7,16,17,18/E:(2,3)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;s7s10;s12;s6s14;s7s14;s11s12s13;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;/rC:-8.16,-.8379,0;-7.8225,.1035,0;-7.5179,-1.6046,0;-6.8329,.28,0;-6.5283,-1.4281,0;-6.1808,-.485,0;-2.6056,-1.5057,0;.0013,-1.0057,0;;-.8697,-1.5068,0;-.8723,.5045,0;-2.6056,.5056,0;-1.7364,-1.0079,0;-3.4735,-.0022,0;-5.1963,-.3094,0;-3.4735,-1.0079,0;-1.7377,-.0022,0;-2.6059,-2.5057,0;-8.6522,-.9256,0;-8.1452,.4854,0;-7.6887,-2.0745,0;-6.6642,.7506,0;-6.2073,-1.8115,0;.4937,-.9187,0;.172,-1.4756,0;.171,.4698,0;.4925,-.0865,0;-.5485,-1.89,0;-1.191,-1.8899,0;-1.1952,.8863,0;-.5515,.888,0;-2.9277,.888,0;-2.2835,.888,0;-2.1691,-.7574,0;-3.6463,.467,0;-5.2841,.1828,0;-5.1086,-.8016,0;-3.9062,-1.2585,0;
Duplicates	ChEBI9969_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p0.sdf