CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07143_p0 (6522)

Formula C₂₁H₂₅N₃O₂

MW 351.45

InChIKey MEPJWLFTTFHOQO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.8929

PSA 75.43

MR 104.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.74661

PM7_Total_Energy_ev -4066.45661

PM7_Electronic_Energy_ev -35547.57617

PM7_Dipole_Debye 2.65739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 348.46

PM7_COSMO_Volue_cubic_ang 453.73

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 2.3458011033681765

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-benzyl-pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccc3)N

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccccc1

InChI 1/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,15,7,8,9,10,16,17,19,20,11,12,21,18,13,14,23,24,22,25,26/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s13s16;s11;s12;s14s19;s14s17s18;s21;s13s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:-3.8448,5.7912,0;4.8157,-1.659,0;-3.8462,4.7911,0;-2.981,6.295,0;3.8157,-1.6609,0;5.3192,-.795,0;-2.9749,4.2899,0;-2.1097,5.7937,0;3.314,-.7898,0;4.8175,.0761,0;-2.1022,4.7886,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2355,4.2899,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.2782,6.0405,0;5.0653,-2.0923,0;-4.2792,4.5411,0;-2.9825,6.795,0;3.5659,-2.094,0;5.8192,-.7962,0;-2.9756,3.7899,0;-1.6778,6.0457,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.4848,3.8566,0;-.9861,4.7233,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates DB07143_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p0.sdf

Formula	C₂₁H₂₅N₃O₂
MW	351.45
InChIKey	MEPJWLFTTFHOQO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.8929
PSA	75.43
MR	104.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.74661
PM7_Total_Energy_ev	-4066.45661
PM7_Electronic_Energy_ev	-35547.57617
PM7_Dipole_Debye	2.65739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	348.46
PM7_COSMO_Volue_cubic_ang	453.73
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	2.3458011033681765
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-benzyl-pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccc3)N
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccccc1
InChI	1/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,15,7,8,9,10,16,17,19,20,11,12,21,18,13,14,23,24,22,25,26/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s13s16;s11;s12;s14s19;s14s17s18;s21;s13s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:-3.8448,5.7912,0;4.8157,-1.659,0;-3.8462,4.7911,0;-2.981,6.295,0;3.8157,-1.6609,0;5.3192,-.795,0;-2.9749,4.2899,0;-2.1097,5.7937,0;3.314,-.7898,0;4.8175,.0761,0;-2.1022,4.7886,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2355,4.2899,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.2782,6.0405,0;5.0653,-2.0923,0;-4.2792,4.5411,0;-2.9825,6.795,0;3.5659,-2.094,0;5.8192,-.7962,0;-2.9756,3.7899,0;-1.6778,6.0457,0;2.814,-.7907,0;5.0692,.5081,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.4848,3.8566,0;-.9861,4.7233,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	DB07143_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p0.sdf