CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07813_p0 (7302)

Formula C₂₀H₂₄N₄O₃

MW 368.43

InChIKey KCELZXZDIUJGNM-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.3348

PSA 104.53

MR 107.323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.86515

PM7_Total_Energy_ev -4412.14635

PM7_Electronic_Energy_ev -36232.84268

PM7_Dipole_Debye 2.85213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 386.41

PM7_COSMO_Volue_cubic_ang 447.09

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.6504853631503456

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[(2-aminoacetyl)amino]propanoyl]-~{N}-(2-naphthyl)pyrrolidine-2-carboxamide

SMILES c1ccc2cc(ccc2c1)NC(=O)C3CCCN3C(=O)C(C)NC(=O)CN

Canonical_SMILES NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)cccc2)C

InChI 1/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1

AuxInfo 1/1/N:18,1,2,14,3,4,15,5,6,16,7,19,20,8,9,10,17,13,11,12,22,24,23,21,27,25,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;s14;s14;s11s15;;s13;s12s18;s12s16s17;s19;s10s11;s13s20;d11;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s24;/rC:7.4863,-1.8081,0;6.6714,-2.3976,0;7.3808,-.8132,0;5.7513,-1.9921,0;6.3642,.5939,0;5.4477,1.0058,0;4.7362,-.5872,0;6.468,-.4007,0;5.654,-.9913,0;4.6336,.4153,0;2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;.1285,5.6401,0;-.3675,3.0413,0;.5008,1.5426,0;.6272,6.5069,0;3.7208,.8236,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;-1.3702,4.7718,0;7.9429,-2.0118,0;6.7241,-2.8949,0;7.786,-.5202,0;5.3462,-2.2852,0;6.7694,.8869,0;5.3965,1.5032,0;4.3319,-.8813,0;.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;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-.3049,5.8894,0;.5619,5.3908,0;-.6169,2.6079,0;.3765,6.9395,0;1.1272,6.5077,0;3.6694,1.321,0;.6312,3.9088,0;

Duplicates DB07813_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07813_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07813_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07813_p0.sdf

Formula	C₂₀H₂₄N₄O₃
MW	368.43
InChIKey	KCELZXZDIUJGNM-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.3348
PSA	104.53
MR	107.323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.86515
PM7_Total_Energy_ev	-4412.14635
PM7_Electronic_Energy_ev	-36232.84268
PM7_Dipole_Debye	2.85213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	386.41
PM7_COSMO_Volue_cubic_ang	447.09
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.6504853631503456
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[(2-aminoacetyl)amino]propanoyl]-~{N}-(2-naphthyl)pyrrolidine-2-carboxamide
SMILES	c1ccc2cc(ccc2c1)NC(=O)C3CCCN3C(=O)C(C)NC(=O)CN
Canonical_SMILES	NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)cccc2)C
InChI	1/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1
AuxInfo	1/1/N:18,1,2,14,3,4,15,5,6,16,7,19,20,8,9,10,17,13,11,12,22,24,23,21,27,25,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;s14;s14;s11s15;;s13;s12s18;s12s16s17;s19;s10s11;s13s20;d11;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s22;s22;s23;s24;/rC:7.4863,-1.8081,0;6.6714,-2.3976,0;7.3808,-.8132,0;5.7513,-1.9921,0;6.3642,.5939,0;5.4477,1.0058,0;4.7362,-.5872,0;6.468,-.4007,0;5.654,-.9913,0;4.6336,.4153,0;2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;.1285,5.6401,0;-.3675,3.0413,0;.5008,1.5426,0;.6272,6.5069,0;3.7208,.8236,0;.1312,3.9081,0;3.0136,-.7575,0;1.3645,3.0439,0;-1.3702,4.7718,0;7.9429,-2.0118,0;6.7241,-2.8949,0;7.786,-.5202,0;5.3462,-2.2852,0;6.7694,.8869,0;5.3965,1.5032,0;4.3319,-.8813,0;.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;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;-.3049,5.8894,0;.5619,5.3908,0;-.6169,2.6079,0;.3765,6.9395,0;1.1272,6.5077,0;3.6694,1.321,0;.6312,3.9088,0;
Duplicates	DB07813_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07813_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07813_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07813_p0.sdf