CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00505_s0 (540)

Formula C₂₁H₃₆NO

MW 318.52

InChIKey NPRHVSBSZMAEIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.7211

PSA 20.23

MR 100.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.74678

PM7_Total_Energy_ev -3541.61986

PM7_Electronic_Energy_ev -32825.43361

PM7_Dipole_Debye 11.68428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.177

PM7_LUMO_Energy_ev -3.471

PM7_COSMO_Area_square_ang 356.74

PM7_COSMO_Volue_cubic_ang 445.01

PM7_Electron_Affinity_ev 3.471

PM7_Ionization_Energy_ev 12.177

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -7.824

PM7_Electronigativity_ev 7.824

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 7.031354927636113

OPENEYE_Name [(3~{R})-3-cyclohexyl-3-hydroxy-3-phenyl-propyl]-triethyl-ammonium

SMILES c1ccc(cc1)C(C2CCCCC2)(CC[N+](CC)(CC)CC)O

Canonical_SMILES CC[N+](CC[C@](c1ccccc1)(C1CCCCC1)O)(CC)CC

InChI 1/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

InChI_3D 1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/t21-/m0/s1

AuxInfo 1/0/N:13,14,15,17,18,19,1,7,2,3,8,9,4,5,10,11,16,20,6,12,21,22,23/E:(1,2,3)(4,5,6)(9,10)(11,12)(13,14)(15,16)/CRV:22+1/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;;;;;s13;s14;s15;s16;s6s12s16;s17s18s19s20;s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2875,5.0557,0;2.3481,5.3986,0;3.466,4.0717,0;1.5794,4.751,0;2.6972,3.4241,0;1.75,3.7604,0;-5,3.7604,0;-3,1.7604,0;-3,5.7604,0;-1,3.7604,0;-4,3.7604,0;-3,2.7604,0;-3,4.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7875,5.0572,0;3.3738,5.5482,0;2.5981,5.8316,0;1.9648,5.7196,0;3.7172,3.6394,0;3.9351,4.2445,0;1.3294,5.184,0;1.1092,4.5809,0;2.4498,2.9896,0;3.0815,3.1042,0;1.6651,3.2677,0;-5,4.2604,0;-5,3.2604,0;-5.5,3.7604,0;-3.5,1.7604,0;-2.5,1.7604,0;-3,1.2604,0;-2.5,5.7604,0;-3.5,5.7604,0;-3,6.2604,0;-1,3.2604,0;-1,4.2604,0;-4,3.2604,0;-4,4.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;-3.5,4.7604,0;-2.5,4.7604,0;-2,4.2604,0;-2,3.2604,0;-.433,5.0104,0;

Duplicates DB00505_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00505_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00505_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00505_s0.sdf

Formula	C₂₁H₃₆NO
MW	318.52
InChIKey	NPRHVSBSZMAEIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.7211
PSA	20.23
MR	100.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.74678
PM7_Total_Energy_ev	-3541.61986
PM7_Electronic_Energy_ev	-32825.43361
PM7_Dipole_Debye	11.68428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.177
PM7_LUMO_Energy_ev	-3.471
PM7_COSMO_Area_square_ang	356.74
PM7_COSMO_Volue_cubic_ang	445.01
PM7_Electron_Affinity_ev	3.471
PM7_Ionization_Energy_ev	12.177
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-7.824
PM7_Electronigativity_ev	7.824
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	7.031354927636113
OPENEYE_Name	[(3~{R})-3-cyclohexyl-3-hydroxy-3-phenyl-propyl]-triethyl-ammonium
SMILES	c1ccc(cc1)C(C2CCCCC2)(CC[N+](CC)(CC)CC)O
Canonical_SMILES	CC[N+](CC[C@](c1ccccc1)(C1CCCCC1)O)(CC)CC
InChI	1/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
InChI_3D	1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1/t21-/m0/s1
AuxInfo	1/0/N:13,14,15,17,18,19,1,7,2,3,8,9,4,5,10,11,16,20,6,12,21,22,23/E:(1,2,3)(4,5,6)(9,10)(11,12)(13,14)(15,16)/CRV:22+1/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10s11;;;;;s13;s14;s15;s16;s6s12s16;s17s18s19s20;s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2875,5.0557,0;2.3481,5.3986,0;3.466,4.0717,0;1.5794,4.751,0;2.6972,3.4241,0;1.75,3.7604,0;-5,3.7604,0;-3,1.7604,0;-3,5.7604,0;-1,3.7604,0;-4,3.7604,0;-3,2.7604,0;-3,4.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7875,5.0572,0;3.3738,5.5482,0;2.5981,5.8316,0;1.9648,5.7196,0;3.7172,3.6394,0;3.9351,4.2445,0;1.3294,5.184,0;1.1092,4.5809,0;2.4498,2.9896,0;3.0815,3.1042,0;1.6651,3.2677,0;-5,4.2604,0;-5,3.2604,0;-5.5,3.7604,0;-3.5,1.7604,0;-2.5,1.7604,0;-3,1.2604,0;-2.5,5.7604,0;-3.5,5.7604,0;-3,6.2604,0;-1,3.2604,0;-1,4.2604,0;-4,3.2604,0;-4,4.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;-3.5,4.7604,0;-2.5,4.7604,0;-2,4.2604,0;-2,3.2604,0;-.433,5.0104,0;
Duplicates	DB00505_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00505_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00505_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00505_s0.sdf