CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104994_p0 (5192)

Formula C₁₈H₂₇N₃O₄

MW 349.43

InChIKey IBVAFMSEJOGFLC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.1973

PSA 104.89

MR 97.9594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.91515

PM7_Total_Energy_ev -4315.16489

PM7_Electronic_Energy_ev -32068.20888

PM7_Dipole_Debye 7.49951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 398.05

PM7_COSMO_Volue_cubic_ang 434.92

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.5830416994271594

OPENEYE_Name (2~{S})-~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-amino-3-hydroxy-propanamide

SMILES c1cc(ccc1C(=O)C)OCCCN2CCC(C2)NC(=O)C(CO)N

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

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)/f/h20H

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)/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:52cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;3.0995,7.0518,0;1.3599,6.0439,0;3.9647,7.5531,0;3.0202,-1.3182,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;4.9758,-1.7371,0;3.998,-1.5276,0;.5008,1.5426,0;3.7885,-2.5054,0;2.7127,-.3666,0;3.9632,8.5531,0;2.3498,-2.0602,0;5.9536,-1.9466,0;.4947,5.5426,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.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;4.5822,6.621,0;5.0809,7.4878,0;5.2649,6.8051,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;4.871,-2.226,0;5.0805,-1.2482,0;4.1027,-1.0387,0;3.3127,-2.6592,0;4.1595,-2.8406,0;3.0478,.0044,0;6.1073,-2.4224,0;

Duplicates CHEMBL104994_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p0.sdf

Formula	C₁₈H₂₇N₃O₄
MW	349.43
InChIKey	IBVAFMSEJOGFLC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.1973
PSA	104.89
MR	97.9594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.91515
PM7_Total_Energy_ev	-4315.16489
PM7_Electronic_Energy_ev	-32068.20888
PM7_Dipole_Debye	7.49951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	398.05
PM7_COSMO_Volue_cubic_ang	434.92
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.5830416994271594
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-amino-3-hydroxy-propanamide
SMILES	c1cc(ccc1C(=O)C)OCCCN2CCC(C2)NC(=O)C(CO)N
Canonical_SMILES	OC[C@@H](C(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C)N
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)/f/h20H
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)/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:52cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;3.0995,7.0518,0;1.3599,6.0439,0;3.9647,7.5531,0;3.0202,-1.3182,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8315,7.0544,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;4.9758,-1.7371,0;3.998,-1.5276,0;.5008,1.5426,0;3.7885,-2.5054,0;2.7127,-.3666,0;3.9632,8.5531,0;2.3498,-2.0602,0;5.9536,-1.9466,0;.4947,5.5426,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.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;4.5822,6.621,0;5.0809,7.4878,0;5.2649,6.8051,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;4.871,-2.226,0;5.0805,-1.2482,0;4.1027,-1.0387,0;3.3127,-2.6592,0;4.1595,-2.8406,0;3.0478,.0044,0;6.1073,-2.4224,0;
Duplicates	CHEMBL104994_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104994_p0.sdf