CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7475_s0 (3328)

Formula C₁₉H₁₇NO₂

MW 291.35

InChIKey LVKTWOXHRYGDMM-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.3188

PSA 38.33

MR 89.0807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.75441

PM7_Total_Energy_ev -3339.24084

PM7_Electronic_Energy_ev -24026.91091

PM7_Dipole_Debye 4.39182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 326.97

PM7_COSMO_Volue_cubic_ang 358.23

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.903272345663426

OPENEYE_Name (2~{S})-2-(2-naphthyloxy)-~{N}-phenyl-propanamide

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

Canonical_SMILES C[C@@H](C(=O)Nc1ccccc1)Oc1ccc2c(c1)cccc2

InChI 1/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:18,1,4,5,2,3,6,7,9,10,8,11,12,19,13,14,15,16,17,20,21,22/E:(3,4)(9,10)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;s17s18;s15s17;d17;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s20;/rC:8.8498,1.6433,0;;0,1.0057,0;8.352,2.5107,0;8.3525,.7757,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.3468,2.5104,0;7.3473,.7754,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.8394,1.6428,0;3.4735,1.0079,0;5.3391,2.5084,0;4.3389,3.5081,0;4.3391,2.5081,0;5.8394,1.6425,0;5.8389,3.3746,0;4.3394,1.5081,0;9.3498,1.6435,0;-.4327,-.2506,0;-.4337,1.2544,0;8.6025,2.9434,0;8.6032,.3431,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.098,2.9441,0;7.0987,.3416,0;3.9078,-.2479,0;2.5999,2.0124,0;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;3.8391,2.508,0;5.5895,1.2094,0;

Duplicates ChEBI7475_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7475_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7475_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7475_s0.sdf

Formula	C₁₉H₁₇NO₂
MW	291.35
InChIKey	LVKTWOXHRYGDMM-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.3188
PSA	38.33
MR	89.0807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.75441
PM7_Total_Energy_ev	-3339.24084
PM7_Electronic_Energy_ev	-24026.91091
PM7_Dipole_Debye	4.39182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	326.97
PM7_COSMO_Volue_cubic_ang	358.23
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.903272345663426
OPENEYE_Name	(2~{S})-2-(2-naphthyloxy)-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)NC(=O)C(C)Oc2ccc3ccccc3c2
Canonical_SMILES	C[C@@H](C(=O)Nc1ccccc1)Oc1ccc2c(c1)cccc2
InChI	1/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:18,1,4,5,2,3,6,7,9,10,8,11,12,19,13,14,15,16,17,20,21,22/E:(3,4)(9,10)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;s17s18;s15s17;d17;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s20;/rC:8.8498,1.6433,0;;0,1.0057,0;8.352,2.5107,0;8.3525,.7757,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.3468,2.5104,0;7.3473,.7754,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.8394,1.6428,0;3.4735,1.0079,0;5.3391,2.5084,0;4.3389,3.5081,0;4.3391,2.5081,0;5.8394,1.6425,0;5.8389,3.3746,0;4.3394,1.5081,0;9.3498,1.6435,0;-.4327,-.2506,0;-.4337,1.2544,0;8.6025,2.9434,0;8.6032,.3431,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.098,2.9441,0;7.0987,.3416,0;3.9078,-.2479,0;2.5999,2.0124,0;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;3.8391,2.508,0;5.5895,1.2094,0;
Duplicates	ChEBI7475_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7475_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7475_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7475_s0.sdf