CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15440_p0 (12465)

Formula C₂₂H₃₃N₃O₄

MW 403.52

InChIKey AFDPFLDWOXXHQM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.8257

PSA 100.55

MR 109.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.12489

PM7_Total_Energy_ev -4887.36605

PM7_Electronic_Energy_ev -42392.49821

PM7_Dipole_Debye 7.29023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 434.59

PM7_COSMO_Volue_cubic_ang 514.36

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 2.757878170182508

OPENEYE_Name cyclopentyl (2~{S})-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxo-propyl]-3-pyridyl]methylamino]acetate

SMILES c1cc(ncc1CNC(C(=O)OC2CCCC2)C3CCCCC3)CCC(=O)NO

Canonical_SMILES ONC(=O)CCc1ccc(cn1)CN[C@H](C(=O)OC1CCCC1)C1CCCCC1

InChI 1/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/f/h25H

InChI_3D 1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,1,2,20,21,3,19,4,17,5,18,6,22,7,23,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s8;s8;;s11;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s6s20;s7s17;s3d5;s6;s19s22;d6;d7;s24;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.47,2.995,0;3.9636,-.873,0;5.6683,2.756,0;4.683,2.5847,0;6.3137,1.9922,0;3.524,-4.6547,0;4.5031,-4.866,0;4.3397,1.64,0;5.9704,1.0474,0;3.4202,-3.6587,0;5.0064,-3.9967,0;4.9817,.8665,0;4.3351,-3.2551,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;3.4648,-.0063,0;0,2.0104,0;-4.3345,2.4925,0;2.5981,-.505,0;-3.4729,3.995,0;4.9636,-.8745,0;-5.202,2.9899,0;3.4623,-1.7383,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.1009,3.0067,0;5.4975,3.226,0;4.6837,3.0847,0;4.1907,2.6718,0;6.7471,1.7428,0;6.6342,2.376,0;3.4706,-5.1518,0;3.024,-4.6539,0;4.9595,-5.0702,0;4.3474,-5.3411,0;3.9071,1.8906,0;4.017,1.2581,0;5.9726,.5474,0;6.463,.9618,0;2.9309,-3.7618,0;3.2669,-3.1828,0;5.3404,-3.6247,0;5.4109,-4.2906,0;5.1538,.3971,0;4.7395,-2.961,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;3.2155,.4271,0;-4.3331,1.9925,0;2.5974,-1.005,0;-5.6343,2.7386,0;

Duplicates DB15440_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p0.sdf

Formula	C₂₂H₃₃N₃O₄
MW	403.52
InChIKey	AFDPFLDWOXXHQM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.8257
PSA	100.55
MR	109.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.12489
PM7_Total_Energy_ev	-4887.36605
PM7_Electronic_Energy_ev	-42392.49821
PM7_Dipole_Debye	7.29023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	434.59
PM7_COSMO_Volue_cubic_ang	514.36
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	2.757878170182508
OPENEYE_Name	cyclopentyl (2~{S})-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxo-propyl]-3-pyridyl]methylamino]acetate
SMILES	c1cc(ncc1CNC(C(=O)OC2CCCC2)C3CCCCC3)CCC(=O)NO
Canonical_SMILES	ONC(=O)CCc1ccc(cn1)CN[C@H](C(=O)OC1CCCC1)C1CCCCC1
InChI	1/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/f/h25H
InChI_3D	1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,1,2,20,21,3,19,4,17,5,18,6,22,7,23,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s8;s8;;s11;s9;s10;s11;s12;s13s14;s15s16;s4;s5;s6s20;s7s17;s3d5;s6;s19s22;d6;d7;s24;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.47,2.995,0;3.9636,-.873,0;5.6683,2.756,0;4.683,2.5847,0;6.3137,1.9922,0;3.524,-4.6547,0;4.5031,-4.866,0;4.3397,1.64,0;5.9704,1.0474,0;3.4202,-3.6587,0;5.0064,-3.9967,0;4.9817,.8665,0;4.3351,-3.2551,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;3.4648,-.0063,0;0,2.0104,0;-4.3345,2.4925,0;2.5981,-.505,0;-3.4729,3.995,0;4.9636,-.8745,0;-5.202,2.9899,0;3.4623,-1.7383,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.1009,3.0067,0;5.4975,3.226,0;4.6837,3.0847,0;4.1907,2.6718,0;6.7471,1.7428,0;6.6342,2.376,0;3.4706,-5.1518,0;3.024,-4.6539,0;4.9595,-5.0702,0;4.3474,-5.3411,0;3.9071,1.8906,0;4.017,1.2581,0;5.9726,.5474,0;6.463,.9618,0;2.9309,-3.7618,0;3.2669,-3.1828,0;5.3404,-3.6247,0;5.4109,-4.2906,0;5.1538,.3971,0;4.7395,-2.961,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;3.2155,.4271,0;-4.3331,1.9925,0;2.5974,-1.005,0;-5.6343,2.7386,0;
Duplicates	DB15440_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p0.sdf