CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11186_p0 (9060)

Formula C₂₀H₃₁NO₃

MW 333.47

InChIKey CFJMRBQWBDQYMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.4

PSA 38.77

MR 96.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.61685

PM7_Total_Energy_ev -3947.03454

PM7_Electronic_Energy_ev -32522.67458

PM7_Dipole_Debye 2.19207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 389.69

PM7_COSMO_Volue_cubic_ang 451.18

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.024384911708469

OPENEYE_Name 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate

SMILES c1ccc(cc1)C2(CCCC2)C(=O)OCCOCCN(CC)CC

Canonical_SMILES CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC

InChI 1/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

InChI_3D 1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,20,19,6,7,12,21,22,24,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;;s19;s15s16s17;d7;s7s19;s18s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.74,3.5739,0;-1.4011,4.5689,0;-.6578,5.2404,0;-.9943,3.6539,0;.2119,4.7379,0;0,3.7604,0;8.9205,.1916,0;9.2896,3.636,0;8.5157,1.106,0;8.7002,2.8281,0;7.1165,2.1269,0;6.1222,2.2334,0;3.1392,2.553,0;4.1335,2.4465,0;8.1108,2.0203,0;2.3295,4.3818,0;2.1449,2.6596,0;5.1278,2.34,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,4.9732,0;-1.834,4.3189,0;-.3641,5.645,0;-1.0297,5.5746,0;-1.4698,3.4992,0;-.8898,3.1649,0;.687,4.5821,0;.416,5.1944,0;9.3777,.394,0;8.4634,-.0109,0;9.123,-.2656,0;9.6935,3.3413,0;8.8857,3.9307,0;9.5843,4.0399,0;8.9728,1.3084,0;8.0585,.9035,0;8.2963,3.1229,0;9.1041,2.5334,0;7.0632,1.6297,0;7.1697,2.624,0;6.1754,2.7306,0;6.0689,1.7363,0;3.1925,3.0502,0;3.086,2.0559,0;4.0803,1.9493,0;4.1868,2.9436,0;

Duplicates DB11186_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p0.sdf

Formula	C₂₀H₃₁NO₃
MW	333.47
InChIKey	CFJMRBQWBDQYMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.4
PSA	38.77
MR	96.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.61685
PM7_Total_Energy_ev	-3947.03454
PM7_Electronic_Energy_ev	-32522.67458
PM7_Dipole_Debye	2.19207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	389.69
PM7_COSMO_Volue_cubic_ang	451.18
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.024384911708469
OPENEYE_Name	2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate
SMILES	c1ccc(cc1)C2(CCCC2)C(=O)OCCOCCN(CC)CC
Canonical_SMILES	CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
InChI	1/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
InChI_3D	1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,20,19,6,7,12,21,22,24,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;;s19;s15s16s17;d7;s7s19;s18s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.74,3.5739,0;-1.4011,4.5689,0;-.6578,5.2404,0;-.9943,3.6539,0;.2119,4.7379,0;0,3.7604,0;8.9205,.1916,0;9.2896,3.636,0;8.5157,1.106,0;8.7002,2.8281,0;7.1165,2.1269,0;6.1222,2.2334,0;3.1392,2.553,0;4.1335,2.4465,0;8.1108,2.0203,0;2.3295,4.3818,0;2.1449,2.6596,0;5.1278,2.34,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,4.9732,0;-1.834,4.3189,0;-.3641,5.645,0;-1.0297,5.5746,0;-1.4698,3.4992,0;-.8898,3.1649,0;.687,4.5821,0;.416,5.1944,0;9.3777,.394,0;8.4634,-.0109,0;9.123,-.2656,0;9.6935,3.3413,0;8.8857,3.9307,0;9.5843,4.0399,0;8.9728,1.3084,0;8.0585,.9035,0;8.2963,3.1229,0;9.1041,2.5334,0;7.0632,1.6297,0;7.1697,2.624,0;6.1754,2.7306,0;6.0689,1.7363,0;3.1925,3.0502,0;3.086,2.0559,0;4.0803,1.9493,0;4.1868,2.9436,0;
Duplicates	DB11186_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p0.sdf