CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13815_p0 (11612)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey HLDCSYXMVXILQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 3.82

logP 3.5578

PSA 49.77

MR 92.1115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.0804

PM7_Total_Energy_ev -3716.01956

PM7_Electronic_Energy_ev -27340.10854

PM7_Dipole_Debye 3.5611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 362.95

PM7_COSMO_Volue_cubic_ang 399.36

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.594214882331423

OPENEYE_Name 2-(diethylamino)ethyl 2-hydroxy-3-phenyl-benzoate

SMILES c1ccc(cc1)c2cccc(c2O)C(=O)OCCN(CC)CC

Canonical_SMILES CCN(CCOC(=O)c1cccc(c1O)c1ccccc1)CC

InChI 1/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3

InChI_3D 1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,20,22,21,23/E:(1,2)(3,4)(6,7)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;s11;;;s14;s15;;s18;s16s17s18;d13;s12;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,4.5105,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.8631,4.5155,0;-.872,3.5104,0;-1.7261,5.0206,0;-6.9222,5.0513,0;-5.1725,8.041,0;-6.0532,5.5462,0;-5.1784,7.041,0;-4.3212,5.5359,0;-3.4581,5.0308,0;-5.1843,6.041,0;-1.7202,6.0206,0;-1.7395,3.013,0;-2.5951,4.5257,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,4.7592,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;.0111,5.5155,0;-6.6747,4.6168,0;-7.1696,5.4858,0;-7.3567,4.8038,0;-5.6725,8.044,0;-4.6725,8.038,0;-5.1695,8.541,0;-6.3007,5.9806,0;-5.8058,5.1117,0;-4.6784,7.0381,0;-5.6784,7.044,0;-4.5738,5.1044,0;-4.0687,5.9675,0;-3.2056,5.4624,0;-3.7107,4.5993,0;-2.1717,3.2642,0;

Duplicates DB13815_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	HLDCSYXMVXILQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	3.82
logP	3.5578
PSA	49.77
MR	92.1115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.0804
PM7_Total_Energy_ev	-3716.01956
PM7_Electronic_Energy_ev	-27340.10854
PM7_Dipole_Debye	3.5611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	362.95
PM7_COSMO_Volue_cubic_ang	399.36
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.594214882331423
OPENEYE_Name	2-(diethylamino)ethyl 2-hydroxy-3-phenyl-benzoate
SMILES	c1ccc(cc1)c2cccc(c2O)C(=O)OCCN(CC)CC
Canonical_SMILES	CCN(CCOC(=O)c1cccc(c1O)c1ccccc1)CC
InChI	1/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3
InChI_3D	1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,20,22,21,23/E:(1,2)(3,4)(6,7)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;s11;;;s14;s15;;s18;s16s17s18;d13;s12;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,4.5105,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.8631,4.5155,0;-.872,3.5104,0;-1.7261,5.0206,0;-6.9222,5.0513,0;-5.1725,8.041,0;-6.0532,5.5462,0;-5.1784,7.041,0;-4.3212,5.5359,0;-3.4581,5.0308,0;-5.1843,6.041,0;-1.7202,6.0206,0;-1.7395,3.013,0;-2.5951,4.5257,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,4.7592,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;.0111,5.5155,0;-6.6747,4.6168,0;-7.1696,5.4858,0;-7.3567,4.8038,0;-5.6725,8.044,0;-4.6725,8.038,0;-5.1695,8.541,0;-6.3007,5.9806,0;-5.8058,5.1117,0;-4.6784,7.0381,0;-5.6784,7.044,0;-4.5738,5.1044,0;-4.0687,5.9675,0;-3.2056,5.4624,0;-3.7107,4.5993,0;-2.1717,3.2642,0;
Duplicates	DB13815_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p0.sdf