CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13845_p7 (11650)

Formula C₂₁H₂₈NO₂

MW 326.46

InChIKey OEGDFSLNGABBKJ-AHJNVGOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

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 4.21

logP 2.8056

PSA 30.74

MR 100.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.92726

PM7_Total_Energy_ev -3727.51173

PM7_Electronic_Energy_ev -30471.62512

PM7_Dipole_Debye 15.63275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 381.44

PM7_COSMO_Volue_cubic_ang 437.67

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 7.135912724935733

OPENEYE_Name diethyl-[2-[2-(3-phenylpropanoyl)phenoxy]ethyl]ammonium

SMILES c1ccc(cc1)CCC(=O)c2ccccc2OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOc1ccccc1C(=O)CCc1ccccc1)CC

InChI 1/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3/p+1/fC21H28NO2/h22H/q+1

InChI_3D 1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,18,19,1,3,4,2,5,7,8,6,9,16,17,20,21,11,10,13,12,22,23,24/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;s13s16;s14;s15;;s20;s18s19s20;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;2.6011,5.5052,0;-.8675,.4975,0;.8675,.4975,0;2.607,6.5052,0;1.7351,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;.8631,6.5155,0;0,5.0104,0;2.0074,10.0122,0;.0133,12.0181,0;0,3.0104,0;0,4.0104,0;1.0074,10.0151,0;.0103,11.0181,0;.0044,9.0181,0;.0015,8.0181,0;.0074,10.0181,0;-.866,5.5104,0;-.0015,7.0181,0;0,-.5,0;3.0334,5.2539,0;-1.3001,.2469,0;1.3001,.2469,0;3.0411,6.7533,0;1.7343,4.5052,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,7.5104,0;2.0059,9.5122,0;2.0088,10.5122,0;2.5074,10.0107,0;.5133,12.0166,0;-.4867,12.0195,0;.0147,12.5181,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.0088,10.5151,0;1.0059,9.5151,0;-.4897,11.0196,0;.5103,11.0166,0;.5044,9.0166,0;-.4956,9.0196,0;-.4985,8.0196,0;.5015,8.0166,0;-.4926,10.0196,0;

Duplicates DB13845_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p7.sdf

Formula	C₂₁H₂₈NO₂
MW	326.46
InChIKey	OEGDFSLNGABBKJ-AHJNVGOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
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	4.21
logP	2.8056
PSA	30.74
MR	100.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.92726
PM7_Total_Energy_ev	-3727.51173
PM7_Electronic_Energy_ev	-30471.62512
PM7_Dipole_Debye	15.63275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	381.44
PM7_COSMO_Volue_cubic_ang	437.67
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	7.135912724935733
OPENEYE_Name	diethyl-[2-[2-(3-phenylpropanoyl)phenoxy]ethyl]ammonium
SMILES	c1ccc(cc1)CCC(=O)c2ccccc2OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOc1ccccc1C(=O)CCc1ccccc1)CC
InChI	1/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3/p+1/fC21H28NO2/h22H/q+1
InChI_3D	1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,18,19,1,3,4,2,5,7,8,6,9,16,17,20,21,11,10,13,12,22,23,24/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;s13s16;s14;s15;;s20;s18s19s20;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;2.6011,5.5052,0;-.8675,.4975,0;.8675,.4975,0;2.607,6.5052,0;1.7351,5.0052,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,7.0104,0;.866,5.5104,0;0,2.0104,0;.8631,6.5155,0;0,5.0104,0;2.0074,10.0122,0;.0133,12.0181,0;0,3.0104,0;0,4.0104,0;1.0074,10.0151,0;.0103,11.0181,0;.0044,9.0181,0;.0015,8.0181,0;.0074,10.0181,0;-.866,5.5104,0;-.0015,7.0181,0;0,-.5,0;3.0334,5.2539,0;-1.3001,.2469,0;1.3001,.2469,0;3.0411,6.7533,0;1.7343,4.5052,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,7.5104,0;2.0059,9.5122,0;2.0088,10.5122,0;2.5074,10.0107,0;.5133,12.0166,0;-.4867,12.0195,0;.0147,12.5181,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.0088,10.5151,0;1.0059,9.5151,0;-.4897,11.0196,0;.5103,11.0166,0;.5044,9.0166,0;-.4956,9.0196,0;-.4985,8.0196,0;.5015,8.0166,0;-.4926,10.0196,0;
Duplicates	DB13845_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p7.sdf