CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104994_p7 (5193)

Formula C₁₈H₂₉N₃O₄

MW 351.44

InChIKey IBVAFMSEJOGFLC-UQYBGTSANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP -0.0056

PSA 107.71

MR 100.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.00159

PM7_Total_Energy_ev -4326.60461

PM7_Electronic_Energy_ev -33265.48474

PM7_Dipole_Debye 37.56454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.079

PM7_LUMO_Energy_ev -6.753

PM7_COSMO_Area_square_ang 402.48

PM7_COSMO_Volue_cubic_ang 441.49

PM7_Electron_Affinity_ev 6.753

PM7_Ionization_Energy_ev 13.079

PM7_Energy_Gap_ev 6.326

PM7_Global_Hardness_ev 3.163

PM7_Global_Softness_ev 0.3161555485298767

PM7_Chemical_Potential_ev -9.916

PM7_Electronigativity_ev 9.916

PM7_Back_Donation_Energy_ev -0.79075

PM7_Electrophilicity_ev 15.543322162503951

OPENEYE_Name [(1~{S})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(C2)NC(=O)C(CO)[NH3+]

Canonical_SMILES OC[C@@H](C(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C)[NH3+]

InChI 1/C18H27N3O4/c1-13(23)14-3-5-16(6-4-14)25-10-2-8-21-9-7-15(11-21)20-18(24)17(19)12-22/h3-6,15,17,22H,2,7-12,19H2,1H3,(H,20,24)/p+2/fC18H29N3O4/h19-21H/q+2

InChI_3D 1S/C18H27N3O4/c1-13(23)14-3-5-16(6-4-14)25-10-2-8-21-9-7-15(11-21)20-18(24)17(19)12-22/h3-6,15,17,22H,2,7-12,19H2,1H3,(H,20,24)/p+2/t15-,17-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,9,15,10,16,11,17,7,5,12,6,18,8,20,21,19,24,22,23,25/E:(3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s9s11;s7;;s14;s14;;s8s17;s10s11s15;s18;s8s12;d7;d8;s17;s6s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s24;s19;s20;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-1.7612,7.9307,0;-2.3783,6.0174,0;-1.4542,8.8824,0;2.2868,-1.161,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;3.0551,-2.3483,0;3.2646,-1.3705,0;.5008,1.5426,0;3.4741,-.3927,0;1.9793,-.2095,0;-.4765,9.0925,0;1.6165,-1.9031,0;2.8456,-3.3261,0;-2.6852,5.0656,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4958,9.2888,0;-1.7541,9.9595,0;-2.4603,9.995,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;2.5662,-2.2436,0;3.544,-2.4531,0;3.7535,-1.4753,0;3.963,-.4975,0;2.9852,-.288,0;2.3145,.1615,0;2.3699,-3.4799,0;.835,1.9145,0;3.5788,.0962,0;

Duplicates CHEMBL104994_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p7.sdf

Formula	C₁₈H₂₉N₃O₄
MW	351.44
InChIKey	IBVAFMSEJOGFLC-UQYBGTSANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	-0.0056
PSA	107.71
MR	100.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.00159
PM7_Total_Energy_ev	-4326.60461
PM7_Electronic_Energy_ev	-33265.48474
PM7_Dipole_Debye	37.56454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.079
PM7_LUMO_Energy_ev	-6.753
PM7_COSMO_Area_square_ang	402.48
PM7_COSMO_Volue_cubic_ang	441.49
PM7_Electron_Affinity_ev	6.753
PM7_Ionization_Energy_ev	13.079
PM7_Energy_Gap_ev	6.326
PM7_Global_Hardness_ev	3.163
PM7_Global_Softness_ev	0.3161555485298767
PM7_Chemical_Potential_ev	-9.916
PM7_Electronigativity_ev	9.916
PM7_Back_Donation_Energy_ev	-0.79075
PM7_Electrophilicity_ev	15.543322162503951
OPENEYE_Name	[(1~{S})-2-[[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1C(=O)C)OCCC[NH+]2CCC(C2)NC(=O)C(CO)[NH3+]
Canonical_SMILES	OC[C@@H](C(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C)[NH3+]
InChI	1/C18H27N3O4/c1-13(23)14-3-5-16(6-4-14)25-10-2-8-21-9-7-15(11-21)20-18(24)17(19)12-22/h3-6,15,17,22H,2,7-12,19H2,1H3,(H,20,24)/p+2/fC18H29N3O4/h19-21H/q+2
InChI_3D	1S/C18H27N3O4/c1-13(23)14-3-5-16(6-4-14)25-10-2-8-21-9-7-15(11-21)20-18(24)17(19)12-22/h3-6,15,17,22H,2,7-12,19H2,1H3,(H,20,24)/p+2/t15-,17-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,9,15,10,16,11,17,7,5,12,6,18,8,20,21,19,24,22,23,25/E:(3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s9s11;s7;;s14;s14;;s8s17;s10s11s15;s18;s8s12;d7;d8;s17;s6s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s24;s19;s20;/rC:-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;-1.7612,7.9307,0;-2.3783,6.0174,0;-1.4542,8.8824,0;2.2868,-1.161,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1249,9.6241,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;3.0551,-2.3483,0;3.2646,-1.3705,0;.5008,1.5426,0;3.4741,-.3927,0;1.9793,-.2095,0;-.4765,9.0925,0;1.6165,-1.9031,0;2.8456,-3.3261,0;-2.6852,5.0656,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4958,9.2888,0;-1.7541,9.9595,0;-2.4603,9.995,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;2.5662,-2.2436,0;3.544,-2.4531,0;3.7535,-1.4753,0;3.963,-.4975,0;2.9852,-.288,0;2.3145,.1615,0;2.3699,-3.4799,0;.835,1.9145,0;3.5788,.0962,0;
Duplicates	CHEMBL104994_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p7.sdf