CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31211_s0_p7 (9203)

Formula C₁₅H₁₈N₃

MW 240.33

InChIKey COWQBMIVVHLMNO-PZTMSJCANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.2279

PSA 42.39

MR 76.2784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.87937

PM7_Total_Energy_ev -2636.90926

PM7_Electronic_Energy_ev -18653.43708

PM7_Dipole_Debye 10.17203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.844

PM7_LUMO_Energy_ev -4.255

PM7_COSMO_Area_square_ang 275.78

PM7_COSMO_Volue_cubic_ang 305.06

PM7_Electron_Affinity_ev 4.255

PM7_Ionization_Energy_ev 12.844

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -8.5495

PM7_Electronigativity_ev 8.5495

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 8.510181656770287

OPENEYE_Name 3-[(2~{S},4~{R})-2-(3-pyridyl)piperidin-1-ium-4-yl]pyridine

SMILES c1cc(cnc1)C2CC[NH2+]C(C2)c3cccnc3

Canonical_SMILES c1ccc(cn1)[C@@H]1CC[NH2+][C@@H](C1)c1cccnc1

InChI 1/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1/fC15H18N3/h18H/q+1

InChI_3D 1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1/t12-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,6,13,12,7,8,14,9,10,15,16,17,18/F:m/rA:36cCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;;;s11;s9s11s12;s10s12;d5s7;d6s8;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;/rC:-.8675,.4975,0;2.935,-5.3434,0;;2.9351,-4.3434,0;-.8675,1.5027,0;2.063,-5.8434,0;.8675,1.5027,0;1.2,-4.3383,0;.8675,.4975,0;2.072,-3.8383,0;3.367,-.551,0;1.7364,-1.1436,0;3.7104,-1.4957,0;2.3818,-.3797,0;2.0797,-2.0883,0;0,2.0104,0;1.1911,-5.3434,0;3.0685,-2.2692,0;-1.3001,.2469,0;3.3677,-5.5941,0;0,-.5,0;3.3688,-4.0947,0;-1.3012,1.7514,0;2.063,-6.3434,0;1.3012,1.7514,0;.7684,-4.0858,0;3.3663,-.051,0;3.8594,-.4639,0;1.303,-1.393,0;1.4159,-.7598,0;4.143,-1.2451,0;4.0331,-1.8776,0;2.5526,.0902,0;1.5871,-2.1739,0;3.5018,-2.5185,0;2.8963,-2.7386,0;

Duplicates ChEBI31211_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31211_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31211_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31211_s0_p7.sdf

Formula	C₁₅H₁₈N₃
MW	240.33
InChIKey	COWQBMIVVHLMNO-PZTMSJCANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.2279
PSA	42.39
MR	76.2784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.87937
PM7_Total_Energy_ev	-2636.90926
PM7_Electronic_Energy_ev	-18653.43708
PM7_Dipole_Debye	10.17203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.844
PM7_LUMO_Energy_ev	-4.255
PM7_COSMO_Area_square_ang	275.78
PM7_COSMO_Volue_cubic_ang	305.06
PM7_Electron_Affinity_ev	4.255
PM7_Ionization_Energy_ev	12.844
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-8.5495
PM7_Electronigativity_ev	8.5495
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	8.510181656770287
OPENEYE_Name	3-[(2~{S},4~{R})-2-(3-pyridyl)piperidin-1-ium-4-yl]pyridine
SMILES	c1cc(cnc1)C2CC[NH2+]C(C2)c3cccnc3
Canonical_SMILES	c1ccc(cn1)[C@@H]1CC[NH2+][C@@H](C1)c1cccnc1
InChI	1/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1/fC15H18N3/h18H/q+1
InChI_3D	1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1/t12-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,6,13,12,7,8,14,9,10,15,16,17,18/F:m/rA:36cCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;;;s11;s9s11s12;s10s12;d5s7;d6s8;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;/rC:-.8675,.4975,0;2.935,-5.3434,0;;2.9351,-4.3434,0;-.8675,1.5027,0;2.063,-5.8434,0;.8675,1.5027,0;1.2,-4.3383,0;.8675,.4975,0;2.072,-3.8383,0;3.367,-.551,0;1.7364,-1.1436,0;3.7104,-1.4957,0;2.3818,-.3797,0;2.0797,-2.0883,0;0,2.0104,0;1.1911,-5.3434,0;3.0685,-2.2692,0;-1.3001,.2469,0;3.3677,-5.5941,0;0,-.5,0;3.3688,-4.0947,0;-1.3012,1.7514,0;2.063,-6.3434,0;1.3012,1.7514,0;.7684,-4.0858,0;3.3663,-.051,0;3.8594,-.4639,0;1.303,-1.393,0;1.4159,-.7598,0;4.143,-1.2451,0;4.0331,-1.8776,0;2.5526,.0902,0;1.5871,-2.1739,0;3.5018,-2.5185,0;2.8963,-2.7386,0;
Duplicates	ChEBI31211_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31211_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31211_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31211_s0_p7.sdf