CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199272_s0_p7 (2542235)

Formula C₁₇H₂₄NO₃

MW 290.38

InChIKey NOPKHLVMLWEACP-ADJOFYGKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

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 2.2

logP 2.5347

PSA 50.97

MR 85.851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.9681

PM7_Total_Energy_ev -3477.84274

PM7_Electronic_Energy_ev -25623.67707

PM7_Dipole_Debye 12.17206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.488

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 329.09

PM7_COSMO_Volue_cubic_ang 366.99

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 12.488

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -8.1115

PM7_Electronigativity_ev 8.1115

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 7.517014994858905

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

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

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

InChI 1/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2/p+1/fC17H24NO3/h18H/q+1

InChI_3D 1S/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2/p+1/t16-/m0/s1

AuxInfo 1/1/N:2,1,16,4,3,14,8,9,17,10,11,15,13,6,5,12,7,18,21,19,20/E:(7,8)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s13;s14;s16;s10s11s17;d7;s7s12;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s18;/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;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-6.0298,5.4595,0;-4.2416,5.4909,0;1.7656,-2.1083,0;-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;1.5069,-1.0206,0;.7402,-1.6627,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates CHEMBL5199272_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p7.sdf

Formula	C₁₇H₂₄NO₃
MW	290.38
InChIKey	NOPKHLVMLWEACP-ADJOFYGKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
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	2.2
logP	2.5347
PSA	50.97
MR	85.851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.9681
PM7_Total_Energy_ev	-3477.84274
PM7_Electronic_Energy_ev	-25623.67707
PM7_Dipole_Debye	12.17206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.488
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	329.09
PM7_COSMO_Volue_cubic_ang	366.99
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	12.488
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-8.1115
PM7_Electronigativity_ev	8.1115
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	7.517014994858905
OPENEYE_Name	(3~{S})-3-[3-[4-(hydroxymethyl)piperidin-1-ium-1-yl]propyl]-3~{H}-isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2CCC[NH+]3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CC[N@H+](CC1)CCC[C@@H]1OC(=O)c2c1cccc2
InChI	1/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2/p+1/fC17H24NO3/h18H/q+1
InChI_3D	1S/C17H23NO3/c19-12-13-7-10-18(11-8-13)9-3-6-16-14-4-1-2-5-15(14)17(20)21-16/h1-2,4-5,13,16,19H,3,6-12H2/p+1/t16-/m0/s1
AuxInfo	1/1/N:2,1,16,4,3,14,8,9,17,10,11,15,13,6,5,12,7,18,21,19,20/E:(7,8)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s6;s8s9;s12;s13;s14;s16;s10s11s17;d7;s7s12;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s18;/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;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-6.0298,5.4595,0;-4.2416,5.4909,0;1.7656,-2.1083,0;-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;1.5069,-1.0206,0;.7402,-1.6627,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	CHEMBL5199272_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199272_s0_p7.sdf