CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01173_s0_p7 (1373)

Formula C₁₈H₂₄NO

MW 270.39

InChIKey QVYRGXJJSLMXQH-ZEUBEHDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 2.2455

PSA 13.67

MR 85.3277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.24937

PM7_Total_Energy_ev -3009.07365

PM7_Electronic_Energy_ev -23102.977

PM7_Dipole_Debye 19.53185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 328.82

PM7_COSMO_Volue_cubic_ang 371.23

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -7.7755

PM7_Electronigativity_ev 7.7755

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 8.391172831367106

OPENEYE_Name dimethyl-[2-[(~{R})-o-tolyl(phenyl)methoxy]ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2C)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCO[C@@H](c1ccccc1C)c1ccccc1)C

InChI 1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1/fC18H24NO/h19H/q+1

InChI_3D 1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,8,6,7,9,16,17,11,10,12,18,19,20/E:(2,3)(5,6)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;;;s16;s10s12;s14s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;0,6.0208,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5233,0;-.8675,4.5181,0;0,2.0104,0;.8675,4.5181,0;0,4.0104,0;1.735,4.0207,0;-4,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;0,6.5208,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.7739,0;-1.3012,4.2694,0;1.4863,3.5869,0;1.9837,4.4544,0;2.1687,3.7719,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;

Duplicates DB01173_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p7.sdf

Formula	C₁₈H₂₄NO
MW	270.39
InChIKey	QVYRGXJJSLMXQH-ZEUBEHDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	2.2455
PSA	13.67
MR	85.3277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.24937
PM7_Total_Energy_ev	-3009.07365
PM7_Electronic_Energy_ev	-23102.977
PM7_Dipole_Debye	19.53185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	328.82
PM7_COSMO_Volue_cubic_ang	371.23
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-7.7755
PM7_Electronigativity_ev	7.7755
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	8.391172831367106
OPENEYE_Name	dimethyl-[2-[(~{R})-o-tolyl(phenyl)methoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2C)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCO[C@@H](c1ccccc1C)c1ccccc1)C
InChI	1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1/fC18H24NO/h19H/q+1
InChI_3D	1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,8,6,7,9,16,17,11,10,12,18,19,20/E:(2,3)(5,6)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;;;s16;s10s12;s14s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;0,6.0208,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5233,0;-.8675,4.5181,0;0,2.0104,0;.8675,4.5181,0;0,4.0104,0;1.735,4.0207,0;-4,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;0,6.5208,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.7739,0;-1.3012,4.2694,0;1.4863,3.5869,0;1.9837,4.4544,0;2.1687,3.7719,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;
Duplicates	DB01173_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01173_s0_p7.sdf