CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09056_s0_p7 (8702)

Formula C₂₁H₃₆NO

MW 318.52

InChIKey MQHLMHIZUIDKOO-CJAPVJETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

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 1

XLogP3 0

XLogP 5.27

logP 4.8141

PSA 13.67

MR 105.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.2329

PM7_Total_Energy_ev -3541.66512

PM7_Electronic_Energy_ev -32871.48845

PM7_Dipole_Debye 7.73422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.104

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 353.49

PM7_COSMO_Volue_cubic_ang 459.9

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 12.104

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -7.829

PM7_Electronigativity_ev 7.829

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 7.168800116959065

OPENEYE_Name (2~{R},6~{R})-4-[(2~{R})-3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholin-4-ium

SMILES c1cc(ccc1CC(C)C[NH+]2CC(OC(C2)C)C)C(C)(C)CC

Canonical_SMILES CCC(c1ccc(cc1)C[C@H](C[N@@H+]1C[C@@H](C)O[C@@H](C1)C)C)(C)C

InChI 1/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/fC21H36NO/h22H/q+1

InChI_3D 1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/t16-,17-,18-/m1/s1

AuxInfo 1/1/N:13,14,11,12,15,16,18,1,2,3,4,17,19,7,8,20,9,10,5,6,21,22,23/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;s13;;s14s17s19;s6s15s16s18;s7s8s19;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:3.5716,-5.0776,0;4.9017,-3.9636,0;4.2169,-5.8482,0;5.5471,-4.7343,0;3.9172,-4.1392,0;5.208,-5.6805,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;7.1341,-7.9805,0;3.3998,-1.9638,0;5.0834,-7.0892,0;6.6167,-5.8051,0;3.2752,-3.3725,0;6.4921,-7.2138,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.85,-6.4471,0;.8675,-.4975,0;.8675,1.5129,0;3.0789,-5.1632,0;5.0725,-3.4937,0;4.0441,-6.3174,0;6.0393,-4.6465,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;6.7508,-8.3015,0;7.5175,-7.6594,0;7.4552,-8.3638,0;3.0788,-1.5805,0;3.7208,-2.3471,0;3.7831,-1.6428,0;4.7623,-6.7058,0;5.4044,-7.4725,0;4.7,-7.4102,0;6.9377,-6.1884,0;7,-5.4841,0;6.2957,-5.4218,0;2.8918,-3.6935,0;3.6585,-3.0515,0;6.8754,-6.8928,0;6.1088,-7.5348,0;2.3744,-1.5181,0;1.6077,-2.1602,0;2.2498,-2.9269,0;.5465,-.8808,0;

Duplicates DB09056_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p7.sdf

Formula	C₂₁H₃₆NO
MW	318.52
InChIKey	MQHLMHIZUIDKOO-CJAPVJETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
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	1
XLogP3	0
XLogP	5.27
logP	4.8141
PSA	13.67
MR	105.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.2329
PM7_Total_Energy_ev	-3541.66512
PM7_Electronic_Energy_ev	-32871.48845
PM7_Dipole_Debye	7.73422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.104
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	353.49
PM7_COSMO_Volue_cubic_ang	459.9
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	12.104
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-7.829
PM7_Electronigativity_ev	7.829
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	7.168800116959065
OPENEYE_Name	(2~{R},6~{R})-4-[(2~{R})-3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholin-4-ium
SMILES	c1cc(ccc1CC(C)C[NH+]2CC(OC(C2)C)C)C(C)(C)CC
Canonical_SMILES	CCC(c1ccc(cc1)C[C@H](C[N@@H+]1C[C@@H](C)O[C@@H](C1)C)C)(C)C
InChI	1/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/fC21H36NO/h22H/q+1
InChI_3D	1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/t16-,17-,18-/m1/s1
AuxInfo	1/1/N:13,14,11,12,15,16,18,1,2,3,4,17,19,7,8,20,9,10,5,6,21,22,23/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;s13;;s14s17s19;s6s15s16s18;s7s8s19;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:3.5716,-5.0776,0;4.9017,-3.9636,0;4.2169,-5.8482,0;5.5471,-4.7343,0;3.9172,-4.1392,0;5.208,-5.6805,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;7.1341,-7.9805,0;3.3998,-1.9638,0;5.0834,-7.0892,0;6.6167,-5.8051,0;3.2752,-3.3725,0;6.4921,-7.2138,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.85,-6.4471,0;.8675,-.4975,0;.8675,1.5129,0;3.0789,-5.1632,0;5.0725,-3.4937,0;4.0441,-6.3174,0;6.0393,-4.6465,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;6.7508,-8.3015,0;7.5175,-7.6594,0;7.4552,-8.3638,0;3.0788,-1.5805,0;3.7208,-2.3471,0;3.7831,-1.6428,0;4.7623,-6.7058,0;5.4044,-7.4725,0;4.7,-7.4102,0;6.9377,-6.1884,0;7,-5.4841,0;6.2957,-5.4218,0;2.8918,-3.6935,0;3.6585,-3.0515,0;6.8754,-6.8928,0;6.1088,-7.5348,0;2.3744,-1.5181,0;1.6077,-2.1602,0;2.2498,-2.9269,0;.5465,-.8808,0;
Duplicates	DB09056_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p7.sdf