CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00979_s0_p0 (1145)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey SKYSRIRYMSLOIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

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 2.69

logP 2.1801

PSA 49.77

MR 82.7448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.9399

PM7_Total_Energy_ev -3497.83447

PM7_Electronic_Energy_ev -26803.64711

PM7_Dipole_Debye 4.57578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 334.94

PM7_COSMO_Volue_cubic_ang 378.75

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.192088319717377

OPENEYE_Name 2-(dimethylamino)ethyl (2~{R})-2-(1-hydroxycyclopentyl)-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OCCN(C)C)C2(CCCC2)O

Canonical_SMILES CN(CCOC(=O)[C@@H](C1(O)CCCC1)c1ccccc1)C

InChI 1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3

InChI_3D 1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,8,9,4,5,10,11,15,16,6,17,7,12,18,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10s11;;;;s15;s6s7s12;s13s14s15;d7;s12;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;.6547,6.2396,0;1.4015,5.5722,0;-.2119,5.7377,0;.9946,4.6538,0;0,4.7604,0;-5,1.2783,0;-5,3.0104,0;-3.5,2.1444,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;-1.74,4.5739,0;-1.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0252,6.5753,0;.3599,6.6435,0;1.8351,5.3232,0;1.6941,5.9776,0;-.4163,6.194,0;-.6869,5.5817,0;.8902,4.1648,0;1.4702,4.4996,0;-4.567,1.0283,0;-5.433,1.5283,0;-5.25,.8453,0;-4.567,3.2604,0;-5.25,3.4434,0;-5.433,2.7604,0;-3.5,1.6444,0;-3.5,2.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;.5,3.0104,0;-2.0348,4.9779,0;

Duplicates DB00979_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p0.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	SKYSRIRYMSLOIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
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	2.69
logP	2.1801
PSA	49.77
MR	82.7448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.9399
PM7_Total_Energy_ev	-3497.83447
PM7_Electronic_Energy_ev	-26803.64711
PM7_Dipole_Debye	4.57578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	334.94
PM7_COSMO_Volue_cubic_ang	378.75
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.192088319717377
OPENEYE_Name	2-(dimethylamino)ethyl (2~{R})-2-(1-hydroxycyclopentyl)-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCCN(C)C)C2(CCCC2)O
Canonical_SMILES	CN(CCOC(=O)[C@@H](C1(O)CCCC1)c1ccccc1)C
InChI	1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
InChI_3D	1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,8,9,4,5,10,11,15,16,6,17,7,12,18,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10s11;;;;s15;s6s7s12;s13s14s15;d7;s12;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.0104,0;.6547,6.2396,0;1.4015,5.5722,0;-.2119,5.7377,0;.9946,4.6538,0;0,4.7604,0;-5,1.2783,0;-5,3.0104,0;-3.5,2.1444,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;-1.74,4.5739,0;-1.5,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0252,6.5753,0;.3599,6.6435,0;1.8351,5.3232,0;1.6941,5.9776,0;-.4163,6.194,0;-.6869,5.5817,0;.8902,4.1648,0;1.4702,4.4996,0;-4.567,1.0283,0;-5.433,1.5283,0;-5.25,.8453,0;-4.567,3.2604,0;-5.25,3.4434,0;-5.433,2.7604,0;-3.5,1.6444,0;-3.5,2.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;.5,3.0104,0;-2.0348,4.9779,0;
Duplicates	DB00979_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p0.sdf