CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03849 (4141)

Formula C₂₀H₂₅NO₄

MW 343.42

InChIKey CFBUZOUXXHZCFB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.05278

PSA 79.55

MR 94.4448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.4657

PM7_Total_Energy_ev -4161.20699

PM7_Electronic_Energy_ev -33106.62467

PM7_Dipole_Debye 7.10071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 369.54

PM7_COSMO_Volue_cubic_ang 431.68

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 2.386550430643699

OPENEYE_Name 4-cyano-4-[3-(cyclopentoxy)-4-methoxy-phenyl]cyclohexanecarboxylic acid

SMILES C(#N)C1(CCC(CC1)C(=O)O)c2ccc(c(c2)OC3CCCC3)OC

Canonical_SMILES N#C[C@@]1(CC[C@@H](CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC

InChI 1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-

AuxInfo 1/1/N:20,9,10,13,14,2,3,11,12,15,16,4,1,17,5,18,6,7,8,19,21,22,23,25,24/E:(2,3)(4,5)(8,9)(10,11)(22,23)/F:20,9,10,13,14,2,3,11,12,15,16,4,1,17,5,18,6,7,8,19,21,23,22,25,24/E:(2,3)(4,5)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2d4;s3;s4d6;;;s9;;;s9;s10;s11;s12;s8s11s12;s13s14;s1s5s15s16;;t1;d8;s8;s7s18;s6s20;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s23;/rC:1.2602,-1.7231,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.4869,1.3105,0;-1.5152,5.503,0;-2.4683,5.1951,0;4.0226,-.9705,0;3.7205,.738,0;-.9261,4.6932,0;-2.4681,4.1906,0;3.0328,-1.1455,0;2.7306,.563,0;4.3615,-.0296,0;-1.5155,3.8854,0;2.3818,-.3797,0;-2.5995,1.4976,0;.6193,-2.4907,0;6.4717,1.1364,0;5.1453,2.2503,0;0,3.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.7182,5.96,0;-1.0822,5.753,0;-2.9656,5.143,0;-2.5718,5.6843,0;4.5152,-1.0561,0;4.0234,-1.4705,0;3.5497,1.208,0;4.1538,.9874,0;-.5544,5.0277,0;-.5549,4.3583,0;-2.5707,3.7013,0;-2.9654,4.2421,0;3.205,-1.6149,0;2.6009,-1.3974,0;2.2385,.6515,0;2.7314,1.063,0;4.7948,-.2789,0;-1.718,3.4282,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;5.4669,2.6332,0;

Duplicates DB03849

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03849.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03849.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03849.sdf

Formula	C₂₀H₂₅NO₄
MW	343.42
InChIKey	CFBUZOUXXHZCFB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.05278
PSA	79.55
MR	94.4448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.4657
PM7_Total_Energy_ev	-4161.20699
PM7_Electronic_Energy_ev	-33106.62467
PM7_Dipole_Debye	7.10071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	369.54
PM7_COSMO_Volue_cubic_ang	431.68
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	2.386550430643699
OPENEYE_Name	4-cyano-4-[3-(cyclopentoxy)-4-methoxy-phenyl]cyclohexanecarboxylic acid
SMILES	C(#N)C1(CCC(CC1)C(=O)O)c2ccc(c(c2)OC3CCCC3)OC
Canonical_SMILES	N#C[C@@]1(CC[C@@H](CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC
InChI	1/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
AuxInfo	1/1/N:20,9,10,13,14,2,3,11,12,15,16,4,1,17,5,18,6,7,8,19,21,22,23,25,24/E:(2,3)(4,5)(8,9)(10,11)(22,23)/F:20,9,10,13,14,2,3,11,12,15,16,4,1,17,5,18,6,7,8,19,21,23,22,25,24/E:(2,3)(4,5)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2d4;s3;s4d6;;;s9;;;s9;s10;s11;s12;s8s11s12;s13s14;s1s5s15s16;;t1;d8;s8;s7s18;s6s20;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s23;/rC:1.2602,-1.7231,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.4869,1.3105,0;-1.5152,5.503,0;-2.4683,5.1951,0;4.0226,-.9705,0;3.7205,.738,0;-.9261,4.6932,0;-2.4681,4.1906,0;3.0328,-1.1455,0;2.7306,.563,0;4.3615,-.0296,0;-1.5155,3.8854,0;2.3818,-.3797,0;-2.5995,1.4976,0;.6193,-2.4907,0;6.4717,1.1364,0;5.1453,2.2503,0;0,3.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.7182,5.96,0;-1.0822,5.753,0;-2.9656,5.143,0;-2.5718,5.6843,0;4.5152,-1.0561,0;4.0234,-1.4705,0;3.5497,1.208,0;4.1538,.9874,0;-.5544,5.0277,0;-.5549,4.3583,0;-2.5707,3.7013,0;-2.9654,4.2421,0;3.205,-1.6149,0;2.6009,-1.3974,0;2.2385,.6515,0;2.7314,1.063,0;4.7948,-.2789,0;-1.718,3.4282,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;5.4669,2.6332,0;
Duplicates	DB03849
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03849.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03849.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03849.sdf