CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194341_s0_p7 (2536949)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey ATAKBJSEFRKNRW-KCIGFBQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.2871

PSA 50.97

MR 81.044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.70126

PM7_Total_Energy_ev -3327.90398

PM7_Electronic_Energy_ev -23844.32719

PM7_Dipole_Debye 13.65089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.501

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 311.38

PM7_COSMO_Volue_cubic_ang 346.66

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 12.501

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -8.2135

PM7_Electronigativity_ev 8.2135

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 7.867239912536443

OPENEYE_Name (3~{S})-3-[3-(4-hydroxypiperidin-1-ium-1-yl)propyl]-3~{H}-isobenzofuran-1-one

SMILES c1ccc2c(c1)C(=O)OC2CCC[NH+]3CCC(CC3)O

Canonical_SMILES O[C@@H]1CC[N@H+](CC1)CCC[C@@H]1OC(=O)c2c1cccc2

InChI 1/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2/p+1/fC16H22NO3/h17H/q+1

InChI_3D 1S/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:2,1,15,4,3,14,8,9,16,10,11,13,6,5,12,7,17,20,18,19/E:(7,8)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s14;s15;s10s11s16;d7;s7s12;s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s20;s17;/rC:-5.3129,8.6375,0;-4.3227,8.814,0;-5.6507,7.6955,0;-3.6703,8.0487,0;-5.0094,6.9282,0;-4.0179,7.105,0;-5.1477,5.9306,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5436,6.2167,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-6.0298,5.4595,0;-4.2416,5.4909,0;1.1236,-1.3417,0;-5.6356,9.0194,0;-4.154,9.2847,0;-6.143,7.608,0;-3.1781,8.1365,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1296,6.497,0;-.321,-.3833,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.9521,-1.8113,0;.3221,2.3928,0;

Duplicates CHEMBL5194341_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	ATAKBJSEFRKNRW-KCIGFBQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.2871
PSA	50.97
MR	81.044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.70126
PM7_Total_Energy_ev	-3327.90398
PM7_Electronic_Energy_ev	-23844.32719
PM7_Dipole_Debye	13.65089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.501
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	311.38
PM7_COSMO_Volue_cubic_ang	346.66
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	12.501
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-8.2135
PM7_Electronigativity_ev	8.2135
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	7.867239912536443
OPENEYE_Name	(3~{S})-3-[3-(4-hydroxypiperidin-1-ium-1-yl)propyl]-3~{H}-isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2CCC[NH+]3CCC(CC3)O
Canonical_SMILES	O[C@@H]1CC[N@H+](CC1)CCC[C@@H]1OC(=O)c2c1cccc2
InChI	1/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c18-12-7-10-17(11-8-12)9-3-6-15-13-4-1-2-5-14(13)16(19)20-15/h1-2,4-5,12,15,18H,3,6-11H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:2,1,15,4,3,14,8,9,16,10,11,13,6,5,12,7,17,20,18,19/E:(7,8)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s14;s15;s10s11s16;d7;s7s12;s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s20;s17;/rC:-5.3129,8.6375,0;-4.3227,8.814,0;-5.6507,7.6955,0;-3.6703,8.0487,0;-5.0094,6.9282,0;-4.0179,7.105,0;-5.1477,5.9306,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5436,6.2167,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-6.0298,5.4595,0;-4.2416,5.4909,0;1.1236,-1.3417,0;-5.6356,9.0194,0;-4.154,9.2847,0;-6.143,7.608,0;-3.1781,8.1365,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1296,6.497,0;-.321,-.3833,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	CHEMBL5194341_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194341_s0_p7.sdf