CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9969_p7 (4573)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey CUANCTHYEDWUMU-JVBOEDJTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 1.95

logP 2.0629

PSA 33.54

MR 80.3264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.8299

PM7_Total_Energy_ev -2787.49747

PM7_Electronic_Energy_ev -20499.20848

PM7_Dipole_Debye 10.13998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.298

PM7_LUMO_Energy_ev -4.099

PM7_COSMO_Area_square_ang 277.52

PM7_COSMO_Volue_cubic_ang 317.4

PM7_Electron_Affinity_ev 4.099

PM7_Ionization_Energy_ev 12.298

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -8.1985

PM7_Electronigativity_ev 8.1985

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 8.198000030491523

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

SMILES c1ccc(cc1)CC2C[NH+]3CCCCC3C(=O)N2

Canonical_SMILES O=C1N[C@H](C[N@H+]2[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)/p+1/fC15H21N2O/h16-17H/q+1

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)/p+1/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:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.3038,-.2506,0;

Duplicates ChEBI9969_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p7.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	CUANCTHYEDWUMU-JVBOEDJTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	1.95
logP	2.0629
PSA	33.54
MR	80.3264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.8299
PM7_Total_Energy_ev	-2787.49747
PM7_Electronic_Energy_ev	-20499.20848
PM7_Dipole_Debye	10.13998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.298
PM7_LUMO_Energy_ev	-4.099
PM7_COSMO_Area_square_ang	277.52
PM7_COSMO_Volue_cubic_ang	317.4
PM7_Electron_Affinity_ev	4.099
PM7_Ionization_Energy_ev	12.298
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-8.1985
PM7_Electronigativity_ev	8.1985
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	8.198000030491523
OPENEYE_Name	(3~{S},5~{S},9~{a}~{S})-3-benzyl-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-pyrido[1,2-a]pyrazin-5-ium-1-one
SMILES	c1ccc(cc1)CC2C[NH+]3CCCCC3C(=O)N2
Canonical_SMILES	O=C1N[C@H](C[N@H+]2[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)/p+1/fC15H21N2O/h16-17H/q+1
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)/p+1/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:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.3038,-.2506,0;
Duplicates	ChEBI9969_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9969_p7.sdf