CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04905_p7 (5258)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey NFIXBCVWIPOYCD-DMFJMUDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 2.5809

PSA 13.67

MR 90.5757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.45394

PM7_Total_Energy_ev -3159.26792

PM7_Electronic_Energy_ev -23505.8457

PM7_Dipole_Debye 22.55058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.075

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 354.21

PM7_COSMO_Volue_cubic_ang 390.37

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 11.075

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -7.553

PM7_Electronigativity_ev 7.553

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 8.098780380465644

OPENEYE_Name 2-(4-benzylphenoxy)ethyl-diethyl-ammonium

SMILES c1ccc(cc1)Cc2ccc(cc2)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOc1ccc(cc1)Cc1ccccc1)CC

InChI 1/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3/p+1/fC19H26NO/h20H/q+1

InChI_3D 1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,16,17,1,2,3,4,5,6,7,8,9,18,19,15,10,11,12,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s11;s13;s14;;s18;s16s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-1.5981,10.2529,0;-4.3301,9.5208,0;0,3.0104,0;-2.0981,9.3868,0;-3.4641,9.0208,0;-1.7321,8.0208,0;-.866,7.5208,0;-2.5981,8.5208,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-1.1651,10.0029,0;-2.0311,10.5029,0;-1.3481,10.6859,0;-4.0801,9.9538,0;-4.5801,9.0878,0;-4.7631,9.7708,0;-.5,3.0104,0;.5,3.0104,0;-2.5311,9.6368,0;-1.6651,9.1368,0;-3.7141,8.5878,0;-3.2141,9.4538,0;-1.9821,7.5878,0;-1.4821,8.4538,0;-.616,7.9538,0;-1.116,7.0878,0;-2.8481,8.0878,0;

Duplicates DB04905_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	NFIXBCVWIPOYCD-DMFJMUDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	2.5809
PSA	13.67
MR	90.5757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.45394
PM7_Total_Energy_ev	-3159.26792
PM7_Electronic_Energy_ev	-23505.8457
PM7_Dipole_Debye	22.55058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.075
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	354.21
PM7_COSMO_Volue_cubic_ang	390.37
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	11.075
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-7.553
PM7_Electronigativity_ev	7.553
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	8.098780380465644
OPENEYE_Name	2-(4-benzylphenoxy)ethyl-diethyl-ammonium
SMILES	c1ccc(cc1)Cc2ccc(cc2)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOc1ccc(cc1)Cc1ccccc1)CC
InChI	1/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3/p+1/fC19H26NO/h20H/q+1
InChI_3D	1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,16,17,1,2,3,4,5,6,7,8,9,18,19,15,10,11,12,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s11;s13;s14;;s18;s16s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-1.5981,10.2529,0;-4.3301,9.5208,0;0,3.0104,0;-2.0981,9.3868,0;-3.4641,9.0208,0;-1.7321,8.0208,0;-.866,7.5208,0;-2.5981,8.5208,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-1.1651,10.0029,0;-2.0311,10.5029,0;-1.3481,10.6859,0;-4.0801,9.9538,0;-4.5801,9.0878,0;-4.7631,9.7708,0;-.5,3.0104,0;.5,3.0104,0;-2.5311,9.6368,0;-1.6651,9.1368,0;-3.7141,8.5878,0;-3.2141,9.4538,0;-1.9821,7.5878,0;-1.4821,8.4538,0;-.616,7.9538,0;-1.116,7.0878,0;-2.8481,8.0878,0;
Duplicates	DB04905_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p7.sdf