CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48445_s0 (13988)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey HEPRAZQZDVDTHU-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

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 2.09

logP 2.8414

PSA 58.56

MR 83.6045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.17502

PM7_Total_Energy_ev -3443.47146

PM7_Electronic_Energy_ev -25835.9841

PM7_Dipole_Debye 3.94102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 312.11

PM7_COSMO_Volue_cubic_ang 364.73

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 2.672011811281246

OPENEYE_Name ~{N}-[(2~{R})-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propanamide

SMILES c1cc2ccc(cc2c(c1)C(CNC(=O)CC)CO)OC

Canonical_SMILES OC[C@H](c1cccc2c1cc(OC)cc2)CNC(=O)CC

InChI 1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,4,3,5,6,15,16,7,17,10,9,8,11,18,20,19,21/F:m/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s11s12;;;s9s15s16;s11s15;d11;s16;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;-1.6321,4.1295,0;-3.6321,4.1295,0;5.2056,1.0084,0;-2.6321,4.1295,0;-.1321,3.2635,0;.8679,4.2635,0;.8679,3.2635,0;-1.1321,3.2635,0;-1.1321,4.9956,0;.8679,5.2635,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;-3.6321,3.6295,0;-3.6321,4.6295,0;-4.1321,4.1295,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-2.6321,3.6295,0;-2.6321,4.6295,0;-.1321,3.7635,0;-.1321,2.7635,0;.3679,4.2635,0;1.3679,4.2635,0;1.3679,3.2635,0;-1.3821,2.8305,0;.4349,5.5135,0;

Duplicates ChEBI48445_s0;ChEBI48446;ChEBI48447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48445_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48445_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48445_s0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	HEPRAZQZDVDTHU-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
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	2.09
logP	2.8414
PSA	58.56
MR	83.6045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.17502
PM7_Total_Energy_ev	-3443.47146
PM7_Electronic_Energy_ev	-25835.9841
PM7_Dipole_Debye	3.94102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	312.11
PM7_COSMO_Volue_cubic_ang	364.73
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	2.672011811281246
OPENEYE_Name	~{N}-[(2~{R})-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propanamide
SMILES	c1cc2ccc(cc2c(c1)C(CNC(=O)CC)CO)OC
Canonical_SMILES	OC[C@H](c1cccc2c1cc(OC)cc2)CNC(=O)CC
InChI	1/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,4,3,5,6,15,16,7,17,10,9,8,11,18,20,19,21/F:m/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s11s12;;;s9s15s16;s11s15;d11;s16;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;-1.6321,4.1295,0;-3.6321,4.1295,0;5.2056,1.0084,0;-2.6321,4.1295,0;-.1321,3.2635,0;.8679,4.2635,0;.8679,3.2635,0;-1.1321,3.2635,0;-1.1321,4.9956,0;.8679,5.2635,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;-3.6321,3.6295,0;-3.6321,4.6295,0;-4.1321,4.1295,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-2.6321,3.6295,0;-2.6321,4.6295,0;-.1321,3.7635,0;-.1321,2.7635,0;.3679,4.2635,0;1.3679,4.2635,0;1.3679,3.2635,0;-1.3821,2.8305,0;.4349,5.5135,0;
Duplicates	ChEBI48445_s0;ChEBI48446;ChEBI48447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48445_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48445_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48445_s0.sdf