CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15440_p7 (12466)

Formula C₂₂H₃₄N₃O₄

MW 404.53

InChIKey AFDPFLDWOXXHQM-ZWKLFRPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.4086

PSA 105.13

MR 111.122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.03925

PM7_Total_Energy_ev -4894.56667

PM7_Electronic_Energy_ev -43605.70507

PM7_Dipole_Debye 2.48834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.613

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 431.22

PM7_COSMO_Volue_cubic_ang 516.47

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 11.613

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -7.8065

PM7_Electronigativity_ev 7.8065

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 8.004918199133062

OPENEYE_Name [(1~{S})-1-cyclohexyl-2-(cyclopentoxy)-2-oxo-ethyl]-[[6-[3-(hydroxyamino)-3-oxo-propyl]-3-pyridyl]methyl]ammonium

SMILES c1cc(ncc1C[NH2+]C(C(=O)OC2CCCC2)C3CCCCC3)CCC(=O)NO

Canonical_SMILES ONC(=O)CCc1ccc(cn1)C[NH2+][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)/p+1/fC22H34N3O4/h24-25H/q+1

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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.47,2.995,0;3.9647,-.141,0;5.6588,-3.775,0;4.6741,-3.6008,0;6.3064,-3.013,0;3.536,3.642,0;4.5157,3.8504,0;4.3335,-2.6551,0;5.9659,-2.0672,0;3.4293,2.6463,0;5.0165,2.9797,0;4.9777,-1.8835,0;4.3431,2.2401,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;3.4634,-1.0063,0;0,2.0104,0;-4.3345,2.4925,0;2.5981,-.505,0;-3.4729,3.995,0;4.9647,-.1424,0;-5.202,2.9899,0;3.4659,.7258,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0907,-4.0269,0;5.4866,-4.2444,0;4.6733,-4.1008,0;4.1814,-3.6864,0;6.7405,-2.7649,0;6.6258,-3.3977,0;3.4841,4.1393,0;3.036,3.6426,0;4.9727,4.0533,0;4.3614,4.326,0;3.9001,-2.9044,0;4.0119,-2.2722,0;5.9696,-1.5672,0;6.4587,-1.9831,0;2.9404,2.7508,0;3.2746,2.1708,0;5.3495,2.6067,0;5.4219,3.2724,0;5.1512,-1.4145,0;4.7466,1.9448,0;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;3.2128,-1.4389,0;-4.3331,1.9925,0;2.8487,-.0724,0;-5.6343,2.7386,0;2.3475,-.9377,0;

Duplicates DB15440_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p7.sdf

Formula	C₂₂H₃₄N₃O₄
MW	404.53
InChIKey	AFDPFLDWOXXHQM-ZWKLFRPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.4086
PSA	105.13
MR	111.122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.03925
PM7_Total_Energy_ev	-4894.56667
PM7_Electronic_Energy_ev	-43605.70507
PM7_Dipole_Debye	2.48834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.613
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	431.22
PM7_COSMO_Volue_cubic_ang	516.47
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	11.613
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-7.8065
PM7_Electronigativity_ev	7.8065
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	8.004918199133062
OPENEYE_Name	[(1~{S})-1-cyclohexyl-2-(cyclopentoxy)-2-oxo-ethyl]-[[6-[3-(hydroxyamino)-3-oxo-propyl]-3-pyridyl]methyl]ammonium
SMILES	c1cc(ncc1C[NH2+]C(C(=O)OC2CCCC2)C3CCCCC3)CCC(=O)NO
Canonical_SMILES	ONC(=O)CCc1ccc(cn1)C[NH2+][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)/p+1/fC22H34N3O4/h24-25H/q+1
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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.47,2.995,0;3.9647,-.141,0;5.6588,-3.775,0;4.6741,-3.6008,0;6.3064,-3.013,0;3.536,3.642,0;4.5157,3.8504,0;4.3335,-2.6551,0;5.9659,-2.0672,0;3.4293,2.6463,0;5.0165,2.9797,0;4.9777,-1.8835,0;4.3431,2.2401,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;3.4634,-1.0063,0;0,2.0104,0;-4.3345,2.4925,0;2.5981,-.505,0;-3.4729,3.995,0;4.9647,-.1424,0;-5.202,2.9899,0;3.4659,.7258,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0907,-4.0269,0;5.4866,-4.2444,0;4.6733,-4.1008,0;4.1814,-3.6864,0;6.7405,-2.7649,0;6.6258,-3.3977,0;3.4841,4.1393,0;3.036,3.6426,0;4.9727,4.0533,0;4.3614,4.326,0;3.9001,-2.9044,0;4.0119,-2.2722,0;5.9696,-1.5672,0;6.4587,-1.9831,0;2.9404,2.7508,0;3.2746,2.1708,0;5.3495,2.6067,0;5.4219,3.2724,0;5.1512,-1.4145,0;4.7466,1.9448,0;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;3.2128,-1.4389,0;-4.3331,1.9925,0;2.8487,-.0724,0;-5.6343,2.7386,0;2.3475,-.9377,0;
Duplicates	DB15440_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15440_p7.sdf