CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13396_s0_p7 (11138)

Formula C₂₀H₂₁N₃O₄

MW 367.4

InChIKey PAJBBDCZSMDSFL-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 1.224

PSA 114.35

MR 107.367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.19941

PM7_Total_Energy_ev -4478.90077

PM7_Electronic_Energy_ev -36391.64502

PM7_Dipole_Debye 11.31872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 370.9

PM7_COSMO_Volue_cubic_ang 436.25

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.667185069984448

OPENEYE_Name (2~{S})-2-azaniumyl-5-(2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)pentanoate

SMILES c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(C(=O)[O-])[NH3+])c3ccccc3

Canonical_SMILES [NH3+][C@H](C(=O)O)CCCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1

InChI 1/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)/f/h21-22H

InChI_3D 1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,17,7,8,9,10,18,19,11,12,20,15,13,14,16,23,21,22,26,27,24,25/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11s12s13;;s17;s17;s15s18;s14s16;s13s14s19;s20;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;2.5392,-3.8256,0;-.3065,.9519,0;2.1751,-1.6194,0;2.762,-2.4291,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;1.6261,-3.4178,0;2.6425,-4.8203,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;.4999,2.0426,0;4.3405,-3.755,0;3.5309,-4.3419,0;4.2291,-4.4533,0;

Duplicates DB13396_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p7.sdf

Formula	C₂₀H₂₁N₃O₄
MW	367.4
InChIKey	PAJBBDCZSMDSFL-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	1.224
PSA	114.35
MR	107.367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.19941
PM7_Total_Energy_ev	-4478.90077
PM7_Electronic_Energy_ev	-36391.64502
PM7_Dipole_Debye	11.31872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	370.9
PM7_COSMO_Volue_cubic_ang	436.25
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.667185069984448
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(2,5-dioxo-4,4-diphenyl-imidazolidin-1-yl)pentanoate
SMILES	c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(C(=O)[O-])[NH3+])c3ccccc3
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1
InChI	1/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)/f/h21-22H
InChI_3D	1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,17,7,8,9,10,18,19,11,12,20,15,13,14,16,23,21,22,26,27,24,25/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11s12s13;;s17;s17;s15s18;s14s16;s13s14s19;s20;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;/rC:-3.7428,-.5754,0;-2.1913,4.2059,0;-3.6405,.4194,0;-2.9358,-1.1661,0;-1.1912,4.2102,0;-2.6926,3.3406,0;-2.7219,.8276,0;-2.0172,-.7578,0;-.6874,3.3403,0;-2.1888,2.4707,0;-1.9057,.2411,0;-1.1836,2.4662,0;;1.3131,.9519,0;2.5392,-3.8256,0;-.3065,.9519,0;2.1751,-1.6194,0;2.762,-2.4291,0;1.5883,-.8097,0;3.3488,-3.2388,0;.5007,1.5426,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;1.6261,-3.4178,0;2.6425,-4.8203,0;-4.1997,-.7785,0;-2.4419,4.6385,0;-4.0452,.7129,0;-2.9891,-1.6632,0;-.9425,4.6439,0;-3.1926,3.3406,0;-2.6708,1.325,0;-1.6138,-1.0532,0;-.1874,3.3425,0;-2.4394,2.0381,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;.4999,2.0426,0;4.3405,-3.755,0;3.5309,-4.3419,0;4.2291,-4.4533,0;
Duplicates	DB13396_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13396_s0_p7.sdf