CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07366_p0 (6801)

Formula C₁₇H₂₆N₄O₃

MW 334.42

InChIKey MOCIXHUQBOUBAK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.5673

PSA 96.69

MR 94.3598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.87265

PM7_Total_Energy_ev -4069.4921

PM7_Electronic_Energy_ev -33387.72197

PM7_Dipole_Debye 1.79664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 350.11

PM7_COSMO_Volue_cubic_ang 433.01

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.390351406865504

OPENEYE_Name benzyl (2~{S})-2-[(4-aminobutylamino)carbamoyl]pyrrolidine-1-carboxylate

SMILES c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN

Canonical_SMILES NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

InChI 1/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/f/h20H

InChI_3D 1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,9,4,5,10,16,17,11,13,6,12,7,8,19,21,20,18,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s7s10;s6;;s14;s14;s15;s8s11s12;s16;s7;s17s20;d7;d8;s8s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:-.3736,7.0517,0;.4946,6.5555,0;-1.2404,6.5528,0;.4961,5.5503,0;-1.2388,5.5476,0;-.3706,5.0413,0;2.2261,.5435,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;6.3791,2.4807,0;5.5691,1.8943,0;7.1892,3.067,0;4.759,1.3079,0;.5008,1.5426,0;7.9992,3.6534,0;3.0362,1.1299,0;3.949,.7215,0;2.3289,-.4512,0;1.3645,3.0439,0;-.3675,3.0413,0;-.3744,7.5517,0;.9269,6.8068,0;-1.6734,6.8028,0;.9303,5.3022,0;-1.6722,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.131,4.042,0;-.869,4.0405,0;6.0859,2.8857,0;6.6723,2.0756,0;5.8623,1.4893,0;5.2759,2.2993,0;6.896,3.4721,0;7.4824,2.662,0;5.0522,.9029,0;4.4659,1.7129,0;7.9478,4.1508,0;8.4556,3.4493,0;2.9848,1.6272,0;4.0004,.2242,0;

Duplicates DB07366_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p0.sdf

Formula	C₁₇H₂₆N₄O₃
MW	334.42
InChIKey	MOCIXHUQBOUBAK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.5673
PSA	96.69
MR	94.3598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.87265
PM7_Total_Energy_ev	-4069.4921
PM7_Electronic_Energy_ev	-33387.72197
PM7_Dipole_Debye	1.79664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	350.11
PM7_COSMO_Volue_cubic_ang	433.01
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.390351406865504
OPENEYE_Name	benzyl (2~{S})-2-[(4-aminobutylamino)carbamoyl]pyrrolidine-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN
Canonical_SMILES	NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChI	1/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/f/h20H
InChI_3D	1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,9,4,5,10,16,17,11,13,6,12,7,8,19,21,20,18,22,23,24/E:(2,3)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s7s10;s6;;s14;s14;s15;s8s11s12;s16;s7;s17s20;d7;d8;s8s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:-.3736,7.0517,0;.4946,6.5555,0;-1.2404,6.5528,0;.4961,5.5503,0;-1.2388,5.5476,0;-.3706,5.0413,0;2.2261,.5435,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.369,4.0413,0;6.3791,2.4807,0;5.5691,1.8943,0;7.1892,3.067,0;4.759,1.3079,0;.5008,1.5426,0;7.9992,3.6534,0;3.0362,1.1299,0;3.949,.7215,0;2.3289,-.4512,0;1.3645,3.0439,0;-.3675,3.0413,0;-.3744,7.5517,0;.9269,6.8068,0;-1.6734,6.8028,0;.9303,5.3022,0;-1.6722,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.131,4.042,0;-.869,4.0405,0;6.0859,2.8857,0;6.6723,2.0756,0;5.8623,1.4893,0;5.2759,2.2993,0;6.896,3.4721,0;7.4824,2.662,0;5.0522,.9029,0;4.4659,1.7129,0;7.9478,4.1508,0;8.4556,3.4493,0;2.9848,1.6272,0;4.0004,.2242,0;
Duplicates	DB07366_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07366_p0.sdf