CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17532_p0_t1 (6447)

Formula C₁₀H₁₅N₂O

MW 179.24

InChIKey ATRCOGLZUCICIV-QBZIJIPQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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

logP 1.2937

PSA 37.3

MR 56.9164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.05124

PM7_Total_Energy_ev -2091.88059

PM7_Electronic_Energy_ev -12666.62878

PM7_Dipole_Debye 11.037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.651

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 215.62

PM7_COSMO_Volue_cubic_ang 231.17

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 12.651

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -8.3835

PM7_Electronigativity_ev 8.3835

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 8.234689191564147

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

SMILES c1cc(=O)[nH]cc1C2CCC[NH+]2C

Canonical_SMILES C[N@@H+]1CCC[C@H]1c1ccc(=O)[nH]c1

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/h11-12H/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;;s3s5;s8s9s10;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;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;0,2.5104,0;2.1081,-1.011,0;

Duplicates ChEBI17532_p0_t1;ChEBI17532_p7_t1;ChEBI18226_p0_t1;ChEBI18226_p7_t1;ChEBI24729_s0_p0_t1;ChEBI24729_s0_p7_t1;ChEBI58182_s0_t1;ChEBI58413_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t1.sdf

Formula	C₁₀H₁₅N₂O
MW	179.24
InChIKey	ATRCOGLZUCICIV-QBZIJIPQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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
logP	1.2937
PSA	37.3
MR	56.9164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.05124
PM7_Total_Energy_ev	-2091.88059
PM7_Electronic_Energy_ev	-12666.62878
PM7_Dipole_Debye	11.037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.651
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	215.62
PM7_COSMO_Volue_cubic_ang	231.17
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	12.651
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-8.3835
PM7_Electronigativity_ev	8.3835
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	8.234689191564147
OPENEYE_Name	5-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]-1~{H}-pyridin-2-one
SMILES	c1cc(=O)[nH]cc1C2CCC[NH+]2C
Canonical_SMILES	C[N@@H+]1CCC[C@H]1c1ccc(=O)[nH]c1
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/h11-12H/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;;s3s5;s8s9s10;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;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;0,2.5104,0;2.1081,-1.011,0;
Duplicates	ChEBI17532_p0_t1;ChEBI17532_p7_t1;ChEBI18226_p0_t1;ChEBI18226_p7_t1;ChEBI24729_s0_p0_t1;ChEBI24729_s0_p7_t1;ChEBI58182_s0_t1;ChEBI58413_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17532_p0_t1.sdf