CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7219_s0 (3257)

Formula C₂₁H₁₉NO₃

MW 333.39

InChIKey BBXRRTJNJCPGBU-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.8835

PSA 55.4

MR 97.3567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.69855

PM7_Total_Energy_ev -3907.74451

PM7_Electronic_Energy_ev -30592.01285

PM7_Dipole_Debye 4.34791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 346.66

PM7_COSMO_Volue_cubic_ang 416.17

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.084079172970247

OPENEYE_Name 2-naphthyl (2~{R})-2-acetamido-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)Oc2ccc3ccccc3c2)NC(=O)C

Canonical_SMILES CC(=O)N[C@@H](C(=O)Oc1ccc2c(c1)cccc2)Cc1ccccc1

InChI 1/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/t20-/m1/s1

AuxInfo 1/1/N:19,1,4,5,2,3,9,10,6,7,8,11,20,12,17,15,13,14,16,21,18,22,23,24,25/E:(3,4)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;s17;s15;s18s20;s17s21;d17;d18;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s22;/rC:7.2111,-.4642,0;;0,1.0057,0;6.2111,-.4674,0;7.7134,.4005,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.7083,.403,0;7.2106,1.2709,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.2055,1.2766,0;3.4735,1.0079,0;6.0706,4.5086,0;4.3391,2.5081,0;6.9365,5.0088,0;5.7052,2.1425,0;5.205,3.0084,0;6.0709,3.5086,0;5.2045,5.0084,0;3.473,3.0079,0;4.3394,1.5081,0;7.4613,-.8971,0;-.4327,-.2506,0;-.4337,1.2544,0;5.9619,-.9008,0;8.2134,.3999,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.2083,.4014,0;7.4618,1.7033,0;3.9078,-.2479,0;2.5999,2.0124,0;6.6864,5.4418,0;7.1866,4.5759,0;7.3695,5.259,0;5.2723,1.8924,0;6.1382,2.3926,0;4.9549,3.4413,0;6.504,3.2587,0;

Duplicates ChEBI7219_s0;ChEBI177712

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7219_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7219_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7219_s0.sdf

Formula	C₂₁H₁₉NO₃
MW	333.39
InChIKey	BBXRRTJNJCPGBU-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.8835
PSA	55.4
MR	97.3567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.69855
PM7_Total_Energy_ev	-3907.74451
PM7_Electronic_Energy_ev	-30592.01285
PM7_Dipole_Debye	4.34791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	346.66
PM7_COSMO_Volue_cubic_ang	416.17
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.084079172970247
OPENEYE_Name	2-naphthyl (2~{R})-2-acetamido-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)Oc2ccc3ccccc3c2)NC(=O)C
Canonical_SMILES	CC(=O)N[C@@H](C(=O)Oc1ccc2c(c1)cccc2)Cc1ccccc1
InChI	1/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/t20-/m1/s1
AuxInfo	1/1/N:19,1,4,5,2,3,9,10,6,7,8,11,20,12,17,15,13,14,16,21,18,22,23,24,25/E:(3,4)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;s17;s15;s18s20;s17s21;d17;d18;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s22;/rC:7.2111,-.4642,0;;0,1.0057,0;6.2111,-.4674,0;7.7134,.4005,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.7083,.403,0;7.2106,1.2709,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.2055,1.2766,0;3.4735,1.0079,0;6.0706,4.5086,0;4.3391,2.5081,0;6.9365,5.0088,0;5.7052,2.1425,0;5.205,3.0084,0;6.0709,3.5086,0;5.2045,5.0084,0;3.473,3.0079,0;4.3394,1.5081,0;7.4613,-.8971,0;-.4327,-.2506,0;-.4337,1.2544,0;5.9619,-.9008,0;8.2134,.3999,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.2083,.4014,0;7.4618,1.7033,0;3.9078,-.2479,0;2.5999,2.0124,0;6.6864,5.4418,0;7.1866,4.5759,0;7.3695,5.259,0;5.2723,1.8924,0;6.1382,2.3926,0;4.9549,3.4413,0;6.504,3.2587,0;
Duplicates	ChEBI7219_s0;ChEBI177712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7219_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7219_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7219_s0.sdf