CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17532_p7_t0 (6448)

Formula C₁₀H₁₅N₂O

MW 179.24

InChIKey ATRCOGLZUCICIV-PBABCUNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.706

PSA 37.56

MR 56.1137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.34968

PM7_Total_Energy_ev -2091.60571

PM7_Electronic_Energy_ev -12685.73573

PM7_Dipole_Debye 9.87547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.228

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 215.24

PM7_COSMO_Volue_cubic_ang 230.53

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 13.228

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -8.719

PM7_Electronigativity_ev 8.719

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 8.429913617210024

OPENEYE_Name 5-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]pyridin-2-ol

SMILES c1cc(ncc1C2CCC[NH+]2C)O

Canonical_SMILES C[N@@H+]1CCC[C@H]1c1ccc(nc1)O

InChI 1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/fC10H15N2O/h12-13H/q+1

InChI_3D 1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:10,6,7,1,2,8,3,4,9,5,11,12,13/F:m/rA:28cCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;s3d5;s8s9s10;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;3.1076,-2.3842,0;3.8063,-2.4931,0;3.9152,-1.7944,0;-2.1673,1.7489,0;2.1081,-1.011,0;

Duplicates ChEBI17532_p7_t0;ChEBI18226_p7_t0;ChEBI24729_s0_p7_t0;ChEBI58182_s0_t0;ChEBI58413_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p7_t0.sdf

Formula	C₁₀H₁₅N₂O
MW	179.24
InChIKey	ATRCOGLZUCICIV-PBABCUNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.706
PSA	37.56
MR	56.1137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.34968
PM7_Total_Energy_ev	-2091.60571
PM7_Electronic_Energy_ev	-12685.73573
PM7_Dipole_Debye	9.87547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.228
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	215.24
PM7_COSMO_Volue_cubic_ang	230.53
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	13.228
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-8.719
PM7_Electronigativity_ev	8.719
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	8.429913617210024
OPENEYE_Name	5-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]pyridin-2-ol
SMILES	c1cc(ncc1C2CCC[NH+]2C)O
Canonical_SMILES	C[N@@H+]1CCC[C@H]1c1ccc(nc1)O
InChI	1/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/fC10H15N2O/h12-13H/q+1
InChI_3D	1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:10,6,7,1,2,8,3,4,9,5,11,12,13/F:m/rA:28cCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;s3d5;s8s9s10;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;3.1076,-2.3842,0;3.8063,-2.4931,0;3.9152,-1.7944,0;-2.1673,1.7489,0;2.1081,-1.011,0;
Duplicates	ChEBI17532_p7_t0;ChEBI18226_p7_t0;ChEBI24729_s0_p7_t0;ChEBI58182_s0_t0;ChEBI58413_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p7_t0.sdf