CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07143_p7 (6523)

Formula C₂₁H₂₆N₃O₂

MW 352.46

InChIKey MEPJWLFTTFHOQO-SJMGMVGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.4758

PSA 77.05

MR 106.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.56336

PM7_Total_Energy_ev -4073.48781

PM7_Electronic_Energy_ev -36178.87101

PM7_Dipole_Debye 4.07698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.305

PM7_LUMO_Energy_ev -3.623

PM7_COSMO_Area_square_ang 351.82

PM7_COSMO_Volue_cubic_ang 444.11

PM7_Electron_Affinity_ev 3.623

PM7_Ionization_Energy_ev 12.305

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -7.964

PM7_Electronigativity_ev 7.964

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 7.305378484220226

OPENEYE_Name [(1~{R})-1-benzyl-2-[(2~{S})-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccc3)[NH3+]

Canonical_SMILES O=C(N1CCC[C@H]1C(=O)NCc1ccccc1)[C@@H](Cc1ccccc1)[NH3+]

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)/p+1/fC21H26N3O2/h22-23H/q+1

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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.6312,7.2674,0;4.8157,-1.659,0;.6312,7.2688,0;2.1351,6.4036,0;3.8157,-1.6609,0;5.3192,-.795,0;.1299,6.3975,0;1.6338,5.5323,0;3.314,-.7898,0;4.8175,.0761,0;.6287,5.5249,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;-1.2355,4.2899,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8806,7.7008,0;5.0653,-2.0923,0;.3812,7.7018,0;2.6351,6.4051,0;3.5659,-2.094,0;5.8192,-.7962,0;-.3701,6.3982,0;1.8857,5.1004,0;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;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0647,2.249,0;-1.6688,4.5393,0;

Duplicates DB07143_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p7.sdf

Formula	C₂₁H₂₆N₃O₂
MW	352.46
InChIKey	MEPJWLFTTFHOQO-SJMGMVGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.4758
PSA	77.05
MR	106.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.56336
PM7_Total_Energy_ev	-4073.48781
PM7_Electronic_Energy_ev	-36178.87101
PM7_Dipole_Debye	4.07698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.305
PM7_LUMO_Energy_ev	-3.623
PM7_COSMO_Area_square_ang	351.82
PM7_COSMO_Volue_cubic_ang	444.11
PM7_Electron_Affinity_ev	3.623
PM7_Ionization_Energy_ev	12.305
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-7.964
PM7_Electronigativity_ev	7.964
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	7.305378484220226
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccc3)[NH3+]
Canonical_SMILES	O=C(N1CCC[C@H]1C(=O)NCc1ccccc1)[C@@H](Cc1ccccc1)[NH3+]
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)/p+1/fC21H26N3O2/h22-23H/q+1
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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.6312,7.2674,0;4.8157,-1.659,0;.6312,7.2688,0;2.1351,6.4036,0;3.8157,-1.6609,0;5.3192,-.795,0;.1299,6.3975,0;1.6338,5.5323,0;3.314,-.7898,0;4.8175,.0761,0;.6287,5.5249,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;-1.2355,4.2899,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8806,7.7008,0;5.0653,-2.0923,0;.3812,7.7018,0;2.6351,6.4051,0;3.5659,-2.094,0;5.8192,-.7962,0;-.3701,6.3982,0;1.8857,5.1004,0;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;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0647,2.249,0;-1.6688,4.5393,0;
Duplicates	DB07143_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07143_p7.sdf