CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11504_p0 (9240)

Formula C₁₈H₂₇NO₂

MW 289.42

InChIKey OFAIGZWCDGNZGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 3.3834

PSA 29.54

MR 86.235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.10307

PM7_Total_Energy_ev -3352.31508

PM7_Electronic_Energy_ev -27305.22706

PM7_Dipole_Debye 2.47807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 315.47

PM7_COSMO_Volue_cubic_ang 393.04

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.175

PM7_Electronigativity_ev 4.175

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 1.9948071641107805

OPENEYE_Name 2-(diethylamino)ethyl 1-phenylcyclopentanecarboxylate

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

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

InChI 1/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3

InChI_3D 1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,6,7,12,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;s15s16s17;d7;s7s18;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9943,3.6539,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-5.1919,.5911,0;-5.561,4.0355,0;-4.787,1.5055,0;-4.9715,3.2277,0;-3.3878,2.5264,0;-2.3935,2.6329,0;-4.3821,2.4199,0;-1.5837,4.4617,0;-1.3992,2.7395,0;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;-4.7347,.3887,0;-5.6491,.7936,0;-5.3943,.1339,0;-5.9649,3.7408,0;-5.1571,4.3302,0;-5.8557,4.4394,0;-5.2442,1.7079,0;-4.3298,1.303,0;-4.5676,3.5224,0;-5.3755,2.933,0;-3.4411,3.0236,0;-3.3345,2.0292,0;-2.4468,3.1301,0;-2.3402,2.1358,0;

Duplicates DB11504_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p0.sdf

Formula	C₁₈H₂₇NO₂
MW	289.42
InChIKey	OFAIGZWCDGNZGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	3.3834
PSA	29.54
MR	86.235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.10307
PM7_Total_Energy_ev	-3352.31508
PM7_Electronic_Energy_ev	-27305.22706
PM7_Dipole_Debye	2.47807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	315.47
PM7_COSMO_Volue_cubic_ang	393.04
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.175
PM7_Electronigativity_ev	4.175
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	1.9948071641107805
OPENEYE_Name	2-(diethylamino)ethyl 1-phenylcyclopentanecarboxylate
SMILES	c1ccc(cc1)C2(CCCC2)C(=O)OCCN(CC)CC
Canonical_SMILES	CCN(CCOC(=O)C1(CCCC1)c1ccccc1)CC
InChI	1/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
InChI_3D	1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,6,7,12,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;s15s16s17;d7;s7s18;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9943,3.6539,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-5.1919,.5911,0;-5.561,4.0355,0;-4.787,1.5055,0;-4.9715,3.2277,0;-3.3878,2.5264,0;-2.3935,2.6329,0;-4.3821,2.4199,0;-1.5837,4.4617,0;-1.3992,2.7395,0;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;-4.7347,.3887,0;-5.6491,.7936,0;-5.3943,.1339,0;-5.9649,3.7408,0;-5.1571,4.3302,0;-5.8557,4.4394,0;-5.2442,1.7079,0;-4.3298,1.303,0;-4.5676,3.5224,0;-5.3755,2.933,0;-3.4411,3.0236,0;-3.3345,2.0292,0;-2.4468,3.1301,0;-2.3402,2.1358,0;
Duplicates	DB11504_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p0.sdf