CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13757_s0_p7 (11540)

Formula C₂₀H₂₄N₃O₄

MW 370.43

InChIKey YARKMNAWFIMDKV-RDGCNZTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 0.31678

PSA 119.19

MR 101.224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.75898

PM7_Total_Energy_ev -4513.22108

PM7_Electronic_Energy_ev -38680.94278

PM7_Dipole_Debye 16.20754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.816

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 348.25

PM7_COSMO_Volue_cubic_ang 469.69

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.816

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -7.65

PM7_Electronigativity_ev 7.65

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 7.02382381180989

OPENEYE_Name [(2~{R})-3-(2-cyanophenoxy)-2-hydroxy-propyl]-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyl]ammonium

SMILES C(#N)c1ccccc1OCC(C[NH2+]CCNC(=O)Cc2ccc(cc2)O)O

Canonical_SMILES N#Cc1ccccc1OC[C@@H](C[NH2+]CCNC(=O)Cc1ccc(cc1)O)O

InChI 1/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/p+1/fC20H24N3O4/h22-23H/q+1

InChI_3D 1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/p+1/t18-/m1/s1

AuxInfo 1/1/N:2,3,4,7,5,6,8,9,17,16,15,1,18,19,11,10,12,20,13,14,21,23,22,25,26,24,27/E:(5,6)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d5;s6;s1d4;s5d6;s8d9;d7s10;;s11s14;;s16;;;s18s19;t1;s14s16;s17s18;d14;s12;s20;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;s23;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-9.5249,6.5079,0;-8.6574,8.0104,0;-.8675,1.5027,0;-10.3954,7.0105,0;-9.5279,8.513,0;.8675,1.5027,0;-8.6603,7.0104,0;-10.4013,8.0156,0;0,2.0104,0;-6.9282,6.0104,0;-7.7942,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;2.6025,2.4976,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-6.9282,5.0104,0;-11.2673,8.5156,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.5241,6.0079,0;-8.224,8.2598,0;-1.3012,1.7514,0;-10.8277,6.7592,0;-9.5264,9.013,0;-7.5442,6.9434,0;-8.0442,6.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-6.0622,7.0104,0;-3.2141,5.4434,0;-11.7004,8.2656,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates DB13757_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13757_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13757_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13757_s0_p7.sdf

Formula	C₂₀H₂₄N₃O₄
MW	370.43
InChIKey	YARKMNAWFIMDKV-RDGCNZTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	0.31678
PSA	119.19
MR	101.224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.75898
PM7_Total_Energy_ev	-4513.22108
PM7_Electronic_Energy_ev	-38680.94278
PM7_Dipole_Debye	16.20754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.816
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	348.25
PM7_COSMO_Volue_cubic_ang	469.69
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.816
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-7.65
PM7_Electronigativity_ev	7.65
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	7.02382381180989
OPENEYE_Name	[(2~{R})-3-(2-cyanophenoxy)-2-hydroxy-propyl]-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyl]ammonium
SMILES	C(#N)c1ccccc1OCC(C[NH2+]CCNC(=O)Cc2ccc(cc2)O)O
Canonical_SMILES	N#Cc1ccccc1OC[C@@H](C[NH2+]CCNC(=O)Cc1ccc(cc1)O)O
InChI	1/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/p+1/fC20H24N3O4/h22-23H/q+1
InChI_3D	1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/p+1/t18-/m1/s1
AuxInfo	1/1/N:2,3,4,7,5,6,8,9,17,16,15,1,18,19,11,10,12,20,13,14,21,23,22,25,26,24,27/E:(5,6)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d5;s6;s1d4;s5d6;s8d9;d7s10;;s11s14;;s16;;;s18s19;t1;s14s16;s17s18;d14;s12;s20;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s26;s23;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-9.5249,6.5079,0;-8.6574,8.0104,0;-.8675,1.5027,0;-10.3954,7.0105,0;-9.5279,8.513,0;.8675,1.5027,0;-8.6603,7.0104,0;-10.4013,8.0156,0;0,2.0104,0;-6.9282,6.0104,0;-7.7942,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;2.6025,2.4976,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-6.9282,5.0104,0;-11.2673,8.5156,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.5241,6.0079,0;-8.224,8.2598,0;-1.3012,1.7514,0;-10.8277,6.7592,0;-9.5264,9.013,0;-7.5442,6.9434,0;-8.0442,6.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-6.0622,7.0104,0;-3.2141,5.4434,0;-11.7004,8.2656,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	DB13757_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13757_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13757_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13757_s0_p7.sdf