CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13309_s0_p7 (11040)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey JTUQXGZRVLWBCR-OMMDDOQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.21

logP 4.6827

PSA 13.67

MR 101.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.74851

PM7_Total_Energy_ev -3432.35126

PM7_Electronic_Energy_ev -29865.83221

PM7_Dipole_Debye 11.48164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.895

PM7_LUMO_Energy_ev -3.605

PM7_COSMO_Area_square_ang 339.38

PM7_COSMO_Volue_cubic_ang 420.46

PM7_Electron_Affinity_ev 3.605

PM7_Ionization_Energy_ev 11.895

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -7.75

PM7_Electronigativity_ev 7.75

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 7.2451749095295535

OPENEYE_Name 1-[(1~{S})-2-(2-benzylphenoxy)-1-methyl-ethyl]piperidin-1-ium

SMILES c1ccc(cc1)Cc2ccccc2OCC(C)[NH+]3CCCCC3

Canonical_SMILES C[C@H]([NH+]1CCCCC1)COc1ccccc1Cc1ccccc1

InChI 1/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/fC21H28NO/h22H/q+1

InChI_3D 1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:18,1,13,2,3,4,5,14,15,6,7,8,9,16,17,19,20,21,10,11,12,22,23/E:(4,5)(8,9)(10,11)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s13;s14;s15;;s10s11;;s18s20;s16s17s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-6.6691,5.8987,0;-6.3289,6.8391,0;-6.0293,5.1301,0;-1.392,7.7092,0;-.7455,6.9463,0;-5.3388,7.0126,0;-5.0392,5.3037,0;-2.377,7.5365,0;-1.0875,6.001,0;-4.6889,6.2458,0;-2.719,6.5912,0;-2.0759,5.8187,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.3627,3.9931,0;-3.704,6.4185,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.4161,4.8783,0;-7.1616,5.8124,0;-6.6505,7.2219,0;-6.2015,4.6607,0;-1.222,8.1794,0;-.2534,7.0348,0;-5.1687,7.4828,0;-4.7193,4.9194,0;-2.6986,7.9193,0;-.7642,5.6196,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-3.7903,6.911,0;-3.6176,5.926,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB13309_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p7.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	JTUQXGZRVLWBCR-OMMDDOQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.21
logP	4.6827
PSA	13.67
MR	101.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.74851
PM7_Total_Energy_ev	-3432.35126
PM7_Electronic_Energy_ev	-29865.83221
PM7_Dipole_Debye	11.48164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.895
PM7_LUMO_Energy_ev	-3.605
PM7_COSMO_Area_square_ang	339.38
PM7_COSMO_Volue_cubic_ang	420.46
PM7_Electron_Affinity_ev	3.605
PM7_Ionization_Energy_ev	11.895
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-7.75
PM7_Electronigativity_ev	7.75
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	7.2451749095295535
OPENEYE_Name	1-[(1~{S})-2-(2-benzylphenoxy)-1-methyl-ethyl]piperidin-1-ium
SMILES	c1ccc(cc1)Cc2ccccc2OCC(C)[NH+]3CCCCC3
Canonical_SMILES	C[C@H]([NH+]1CCCCC1)COc1ccccc1Cc1ccccc1
InChI	1/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/fC21H28NO/h22H/q+1
InChI_3D	1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:18,1,13,2,3,4,5,14,15,6,7,8,9,16,17,19,20,21,10,11,12,22,23/E:(4,5)(8,9)(10,11)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;s13;s14;s15;;s10s11;;s18s20;s16s17s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-6.6691,5.8987,0;-6.3289,6.8391,0;-6.0293,5.1301,0;-1.392,7.7092,0;-.7455,6.9463,0;-5.3388,7.0126,0;-5.0392,5.3037,0;-2.377,7.5365,0;-1.0875,6.001,0;-4.6889,6.2458,0;-2.719,6.5912,0;-2.0759,5.8187,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.3627,3.9931,0;-3.704,6.4185,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.4161,4.8783,0;-7.1616,5.8124,0;-6.6505,7.2219,0;-6.2015,4.6607,0;-1.222,8.1794,0;-.2534,7.0348,0;-5.1687,7.4828,0;-4.7193,4.9194,0;-2.6986,7.9193,0;-.7642,5.6196,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-3.7903,6.911,0;-3.6176,5.926,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB13309_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13309_s0_p7.sdf