CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08024_p7 (7547)

Formula C₂₀H₂₇N₃O

MW 325.45

InChIKey MUUVLSCVDXKQQV-FSBRYPOZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 0.6774

PSA 75.59

MR 103.32

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 345.64352

PM7_Total_Energy_ev -3659.587

PM7_Electronic_Energy_ev -31229.65591

PM7_Dipole_Debye 23.47296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.513

PM7_LUMO_Energy_ev -6.447

PM7_COSMO_Area_square_ang 350.55

PM7_COSMO_Volue_cubic_ang 433.05

PM7_Electron_Affinity_ev 6.447

PM7_Ionization_Energy_ev 13.513

PM7_Energy_Gap_ev 7.066

PM7_Global_Hardness_ev 3.533

PM7_Global_Softness_ev 0.2830455703368242

PM7_Chemical_Potential_ev -9.98

PM7_Electronigativity_ev 9.98

PM7_Back_Donation_Energy_ev -0.88325

PM7_Electrophilicity_ev 14.095726011887914

OPENEYE_Name [(1~{S})-2-[(2~{S})-2-(azaniumylmethyl)pyrrolidin-1-yl]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3C[NH3+])[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)[NH3+]

InChI 1/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/p+2/fC20H27N3O/h21-22H/q+2

InChI_3D 1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/p+2/t18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,14,4,5,15,8,9,6,7,16,18,19,12,10,11,17,20,13,22,23,21,24/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;s14;s15;s12;s17;s13s18;s13s16s17;s19;s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;s22;s23;/rC:3.1324,9.8768,0;2.1324,9.8782,0;3.6363,9.013,0;1.6311,9.0069,0;3.135,8.1417,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;2.1299,8.1342,0;1.6312,7.2674,0;.6287,5.5249,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;1.8142,1.8173,0;-.3687,3.7913,0;.5008,1.5426,0;2.3151,2.6828,0;-1.2355,4.2899,0;1.3634,3.7939,0;3.3818,10.3102,0;1.8824,10.3112,0;4.1363,9.0145,0;1.1311,9.0076,0;3.387,7.7098,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.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;1.3815,2.0678,0;2.247,1.5668,0;-.618,3.3579,0;1.8824,2.9332,0;2.5656,3.1155,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.7479,2.4323,0;-1.6688,4.5393,0;

Duplicates DB08024_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p7.sdf

Formula	C₂₀H₂₇N₃O
MW	325.45
InChIKey	MUUVLSCVDXKQQV-FSBRYPOZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	0.6774
PSA	75.59
MR	103.32
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	345.64352
PM7_Total_Energy_ev	-3659.587
PM7_Electronic_Energy_ev	-31229.65591
PM7_Dipole_Debye	23.47296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.513
PM7_LUMO_Energy_ev	-6.447
PM7_COSMO_Area_square_ang	350.55
PM7_COSMO_Volue_cubic_ang	433.05
PM7_Electron_Affinity_ev	6.447
PM7_Ionization_Energy_ev	13.513
PM7_Energy_Gap_ev	7.066
PM7_Global_Hardness_ev	3.533
PM7_Global_Softness_ev	0.2830455703368242
PM7_Chemical_Potential_ev	-9.98
PM7_Electronigativity_ev	9.98
PM7_Back_Donation_Energy_ev	-0.88325
PM7_Electrophilicity_ev	14.095726011887914
OPENEYE_Name	[(1~{S})-2-[(2~{S})-2-(azaniumylmethyl)pyrrolidin-1-yl]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3C[NH3+])[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)[NH3+]
InChI	1/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/p+2/fC20H27N3O/h21-22H/q+2
InChI_3D	1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/p+2/t18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,14,4,5,15,8,9,6,7,16,18,19,12,10,11,17,20,13,22,23,21,24/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s14;s14;s15;s12;s17;s13s18;s13s16s17;s19;s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;s22;s23;/rC:3.1324,9.8768,0;2.1324,9.8782,0;3.6363,9.013,0;1.6311,9.0069,0;3.135,8.1417,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;2.1299,8.1342,0;1.6312,7.2674,0;.6287,5.5249,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;1.8142,1.8173,0;-.3687,3.7913,0;.5008,1.5426,0;2.3151,2.6828,0;-1.2355,4.2899,0;1.3634,3.7939,0;3.3818,10.3102,0;1.8824,10.3112,0;4.1363,9.0145,0;1.1311,9.0076,0;3.387,7.7098,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.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;1.3815,2.0678,0;2.247,1.5668,0;-.618,3.3579,0;1.8824,2.9332,0;2.5656,3.1155,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.7479,2.4323,0;-1.6688,4.5393,0;
Duplicates	DB08024_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08024_p7.sdf