CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01062_s0_p0 (1240)

Formula C₂₂H₃₁NO₃

MW 357.49

InChIKey XIQVNETUBQGFHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 3.3429

PSA 49.77

MR 104.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.72622

PM7_Total_Energy_ev -4191.60673

PM7_Electronic_Energy_ev -35384.9078

PM7_Dipole_Debye 4.50142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 411.83

PM7_COSMO_Volue_cubic_ang 473.46

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 2.2218566474309176

OPENEYE_Name 4-(diethylamino)but-2-ynyl (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate

SMILES C(#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O)CN(CC)CC

Canonical_SMILES CCN(CC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)CC

InChI 1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

InChI_3D 1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1

AuxInfo 1/0/N:16,17,20,21,3,10,4,5,11,12,1,2,6,7,13,14,18,19,8,15,9,22,23,24,25,26/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s16;s17;s8s9s15;s18s20s21;d9;s22;s9s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-4.5,2.8944,0;-3.5,2.8944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-7.5,4.6264,0;-7.5,1.1623,0;-5.5,2.8944,0;-2.5,2.8944,0;-7,3.7604,0;-7,2.0283,0;0,3.7604,0;-6.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-7.067,4.8764,0;-7.933,4.3764,0;-7.75,5.0594,0;-7.933,1.4123,0;-7.067,.9123,0;-7.75,.7293,0;-5.5,3.3944,0;-5.5,2.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;-7.433,3.5104,0;-6.567,4.0104,0;-6.567,1.7783,0;-7.433,2.2783,0;1.25,3.3274,0;

Duplicates DB01062_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01062_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01062_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01062_s0_p0.sdf

Formula	C₂₂H₃₁NO₃
MW	357.49
InChIKey	XIQVNETUBQGFHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	3.3429
PSA	49.77
MR	104.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.72622
PM7_Total_Energy_ev	-4191.60673
PM7_Electronic_Energy_ev	-35384.9078
PM7_Dipole_Debye	4.50142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	411.83
PM7_COSMO_Volue_cubic_ang	473.46
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	2.2218566474309176
OPENEYE_Name	4-(diethylamino)but-2-ynyl (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate
SMILES	C(#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O)CN(CC)CC
Canonical_SMILES	CCN(CC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)CC
InChI	1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChI_3D	1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1
AuxInfo	1/0/N:16,17,20,21,3,10,4,5,11,12,1,2,6,7,13,14,18,19,8,15,9,22,23,24,25,26/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s16;s17;s8s9s15;s18s20s21;d9;s22;s9s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-4.5,2.8944,0;-3.5,2.8944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-7.5,4.6264,0;-7.5,1.1623,0;-5.5,2.8944,0;-2.5,2.8944,0;-7,3.7604,0;-7,2.0283,0;0,3.7604,0;-6.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-7.067,4.8764,0;-7.933,4.3764,0;-7.75,5.0594,0;-7.933,1.4123,0;-7.067,.9123,0;-7.75,.7293,0;-5.5,3.3944,0;-5.5,2.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;-7.433,3.5104,0;-6.567,4.0104,0;-6.567,1.7783,0;-7.433,2.2783,0;1.25,3.3274,0;
Duplicates	DB01062_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01062_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01062_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01062_s0_p0.sdf