CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13815_p7 (11613)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey HLDCSYXMVXILQC-WDQLHXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 2.1407

PSA 50.97

MR 93.3692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.11181

PM7_Total_Energy_ev -3723.25281

PM7_Electronic_Energy_ev -28082.79232

PM7_Dipole_Debye 18.65926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.566

PM7_LUMO_Energy_ev -3.912

PM7_COSMO_Area_square_ang 362.6

PM7_COSMO_Volue_cubic_ang 403.49

PM7_Electron_Affinity_ev 3.912

PM7_Ionization_Energy_ev 11.566

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 7.824943950875359

OPENEYE_Name diethyl-[2-(2-hydroxy-3-phenyl-benzoyl)oxyethyl]ammonium

SMILES c1ccc(cc1)c2cccc(c2O)C(=O)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](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/p+1/fC19H24NO3/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-5.5422,7.4092,0;-2.8059,8.1251,0;-4.6792,6.9041,0;-3.311,7.2621,0;-4.3212,5.5359,0;-3.4581,5.0308,0;-3.8161,6.399,0;-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;-5.7948,6.9777,0;-5.2897,7.8407,0;-5.9738,7.6617,0;-2.3744,7.8726,0;-3.2374,8.3777,0;-2.5533,8.5566,0;-4.4266,7.3356,0;-4.9317,6.4726,0;-3.7425,7.5146,0;-2.8795,7.0095,0;-4.7527,5.7885,0;-4.5738,5.1044,0;-3.2056,5.4624,0;-3.7107,4.5993,0;-2.1717,3.2642,0;-3.3846,6.1464,0;

Duplicates DB13815_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	HLDCSYXMVXILQC-WDQLHXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	2.1407
PSA	50.97
MR	93.3692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.11181
PM7_Total_Energy_ev	-3723.25281
PM7_Electronic_Energy_ev	-28082.79232
PM7_Dipole_Debye	18.65926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.566
PM7_LUMO_Energy_ev	-3.912
PM7_COSMO_Area_square_ang	362.6
PM7_COSMO_Volue_cubic_ang	403.49
PM7_Electron_Affinity_ev	3.912
PM7_Ionization_Energy_ev	11.566
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	7.824943950875359
OPENEYE_Name	diethyl-[2-(2-hydroxy-3-phenyl-benzoyl)oxyethyl]ammonium
SMILES	c1ccc(cc1)c2cccc(c2O)C(=O)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/p+1/fC19H24NO3/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-5.5422,7.4092,0;-2.8059,8.1251,0;-4.6792,6.9041,0;-3.311,7.2621,0;-4.3212,5.5359,0;-3.4581,5.0308,0;-3.8161,6.399,0;-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;-5.7948,6.9777,0;-5.2897,7.8407,0;-5.9738,7.6617,0;-2.3744,7.8726,0;-3.2374,8.3777,0;-2.5533,8.5566,0;-4.4266,7.3356,0;-4.9317,6.4726,0;-3.7425,7.5146,0;-2.8795,7.0095,0;-4.7527,5.7885,0;-4.5738,5.1044,0;-3.2056,5.4624,0;-3.7107,4.5993,0;-2.1717,3.2642,0;-3.3846,6.1464,0;
Duplicates	DB13815_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13815_p7.sdf