CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17532_p0_t0 (6446)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey ATRCOGLZUCICIV-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.4918

PSA 36.36

MR 55.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.32442

PM7_Total_Energy_ev -2084.42958

PM7_Electronic_Energy_ev -12360.94445

PM7_Dipole_Debye 3.84781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 214.1

PM7_COSMO_Volue_cubic_ang 228.45

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.4187304705344905

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

SMILES c1cc(ncc1C2CCCN2C)O

Canonical_SMILES CN1CCC[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)/f/h13H

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)/t9-/m0/s1

AuxInfo 1/1/N:10,6,7,1,2,8,3,4,9,5,11,12,13/F:m/rA:27cCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;s3d5;s8s9s10;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;3.4991,.2671,0;0,2.0104,0;2.6873,-.3169,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-2.1673,1.7489,0;

Duplicates ChEBI17532_p0_t0;ChEBI18226_p0_t0;ChEBI24729_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t0.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	ATRCOGLZUCICIV-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.4918
PSA	36.36
MR	55.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.32442
PM7_Total_Energy_ev	-2084.42958
PM7_Electronic_Energy_ev	-12360.94445
PM7_Dipole_Debye	3.84781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	214.1
PM7_COSMO_Volue_cubic_ang	228.45
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.4187304705344905
OPENEYE_Name	5-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]pyridin-2-ol
SMILES	c1cc(ncc1C2CCCN2C)O
Canonical_SMILES	CN1CCC[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)/f/h13H
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)/t9-/m0/s1
AuxInfo	1/1/N:10,6,7,1,2,8,3,4,9,5,11,12,13/F:m/rA:27cCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;s3d5;s8s9s10;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;3.4991,.2671,0;0,2.0104,0;2.6873,-.3169,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;3.7911,-.1388,0;3.905,.5591,0;3.2071,.673,0;-2.1673,1.7489,0;
Duplicates	ChEBI17532_p0_t0;ChEBI18226_p0_t0;ChEBI24729_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t0.sdf