CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188894 (103173)

Formula C₂₁H₁₉NO₂

MW 317.39

InChIKey QSVSJKYVIRQTEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.4608

PSA 29.54

MR 94.3985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.23059

PM7_Total_Energy_ev -3610.4176

PM7_Electronic_Energy_ev -27932.33206

PM7_Dipole_Debye 3.11557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 346.11

PM7_COSMO_Volue_cubic_ang 405.72

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 2.7070249308245713

OPENEYE_Name (dibenzylamino) benzoate

SMILES c1ccc(cc1)C(=O)ON(Cc2ccccc2)Cc3ccccc3

Canonical_SMILES O=C(c1ccccc1)ON(Cc1ccccc1)Cc1ccccc1

InChI 1/C21H19NO2/c23-21(20-14-8-3-9-15-20)24-22(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2

InChI_3D 1S/C21H19NO2/c23-21(20-14-8-3-9-15-20)24-22(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2

AuxInfo 1/0/N:2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,20,21,17,18,16,19,22,23,24/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17;s18;s20s21;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;/rC:;-4.3391,6.5156,0;2.6071,6.5156,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,7.0181,0;-4.342,5.5156,0;2.61,5.5156,0;1.7425,7.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,6.5155,0;-3.4715,5.013,0;1.7395,5.013,0;.872,6.5155,0;0,2.0104,0;-2.5981,5.5104,0;.866,5.5104,0;0,3.0104,0;-1.7321,5.0104,0;0,5.0104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-4.7721,6.7656,0;3.0401,6.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,7.5181,0;-4.7754,5.2662,0;3.0434,5.2662,0;1.7432,7.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,6.7668,0;-3.473,4.513,0;1.7409,4.513,0;.4397,6.7668,0;-1.4821,5.4434,0;-1.9821,4.5774,0;.25,4.5774,0;-.25,5.4434,0;

Duplicates ChEBI188894

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188894.sdf

Formula	C₂₁H₁₉NO₂
MW	317.39
InChIKey	QSVSJKYVIRQTEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.4608
PSA	29.54
MR	94.3985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.23059
PM7_Total_Energy_ev	-3610.4176
PM7_Electronic_Energy_ev	-27932.33206
PM7_Dipole_Debye	3.11557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	346.11
PM7_COSMO_Volue_cubic_ang	405.72
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	2.7070249308245713
OPENEYE_Name	(dibenzylamino) benzoate
SMILES	c1ccc(cc1)C(=O)ON(Cc2ccccc2)Cc3ccccc3
Canonical_SMILES	O=C(c1ccccc1)ON(Cc1ccccc1)Cc1ccccc1
InChI	1/C21H19NO2/c23-21(20-14-8-3-9-15-20)24-22(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2
InChI_3D	1S/C21H19NO2/c23-21(20-14-8-3-9-15-20)24-22(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2
AuxInfo	1/0/N:2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,20,21,17,18,16,19,22,23,24/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17;s18;s20s21;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;/rC:;-4.3391,6.5156,0;2.6071,6.5156,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,7.0181,0;-4.342,5.5156,0;2.61,5.5156,0;1.7425,7.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,6.5155,0;-3.4715,5.013,0;1.7395,5.013,0;.872,6.5155,0;0,2.0104,0;-2.5981,5.5104,0;.866,5.5104,0;0,3.0104,0;-1.7321,5.0104,0;0,5.0104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-4.7721,6.7656,0;3.0401,6.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,7.5181,0;-4.7754,5.2662,0;3.0434,5.2662,0;1.7432,7.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,6.7668,0;-3.473,4.513,0;1.7409,4.513,0;.4397,6.7668,0;-1.4821,5.4434,0;-1.9821,4.5774,0;.25,4.5774,0;-.25,5.4434,0;
Duplicates	ChEBI188894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188894.sdf