CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02140_t1 (2401)

Formula C₂₂H₂₆N₄O₄

MW 410.47

InChIKey JRQBXJGSEQDJLW-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.7797

PSA 111.63

MR 111.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.24424

PM7_Total_Energy_ev -4978.99226

PM7_Electronic_Energy_ev -42859.43702

PM7_Dipole_Debye 7.61783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 422.7

PM7_COSMO_Volue_cubic_ang 512.88

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.6748308933287404

OPENEYE_Name (~{Z})-~{N}-[(1~{S})-1-benzyl-2-(dimethylamino)-2-oxo-ethyl]-2-hydroxy-~{N}'-[2-(2-pyridyl)ethyl]but-2-enediamide

SMILES c1ccc(cc1)CC(C(=O)N(C)C)NC(=O)C(=CC(=O)NCCc2ccccn2)O

Canonical_SMILES O=C(/C=C(/C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)O)NCCc1ccccn1

InChI 1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,27H,11,13-14H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,27H,11,13-14H2,1-2H3,(H,24,28)(H,25,29)/b19-15-/t18-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,19,9,21,18,20,10,11,22,12,14,13,15,23,25,24,26,27,29,28,30/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s12;;;;;s10;s11;w12s14;s19;s15s18;d9s11;s13s22;s14s21;s15s16s17;s12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s24;s25;s27;/rC:2.3543,10.9715,0;3.3544,10.9714,0;1.8493,10.1084,0;;-.8675,.4975,0;3.8544,10.0994,0;2.3493,9.2363,0;.8675,.4975,0;-.8675,1.5027,0;3.3544,9.2274,0;.8675,1.5027,0;2.6113,5.4976,0;3.4788,5.995,0;3.4729,3.995,0;4.8467,6.625,0;6.3493,7.4866,0;6.3442,5.7545,0;3.8518,8.36,0;1.735,2.0001,0;2.6084,4.4976,0;2.6025,2.4976,0;4.3493,7.4925,0;0,2.0104,0;3.4818,6.995,0;3.47,2.995,0;5.8467,6.622,0;1.7468,6.0001,0;4.3434,5.4925,0;4.3404,4.4925,0;4.3442,5.7604,0;2.1056,11.4052,0;3.605,11.4041,0;1.3493,10.1106,0;0,-.5,0;-1.3001,.2469,0;4.3544,10.0994,0;2.0967,8.8048,0;1.3001,.2469,0;-1.3012,1.7514,0;5.917,7.7378,0;6.7816,7.2353,0;6.6006,7.9188,0;6.7779,6.0032,0;5.9104,5.5058,0;6.5929,5.3208,0;4.2856,8.6087,0;3.4181,8.1112,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1746,4.2489,0;2.3538,2.9313,0;2.8512,2.0638,0;4.783,7.7412,0;3.0495,7.2463,0;3.9023,2.7438,0;1.3131,5.7514,0;

Duplicates DB02140_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t1.sdf

Formula	C₂₂H₂₆N₄O₄
MW	410.47
InChIKey	JRQBXJGSEQDJLW-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.7797
PSA	111.63
MR	111.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.24424
PM7_Total_Energy_ev	-4978.99226
PM7_Electronic_Energy_ev	-42859.43702
PM7_Dipole_Debye	7.61783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	422.7
PM7_COSMO_Volue_cubic_ang	512.88
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.6748308933287404
OPENEYE_Name	(~{Z})-~{N}-[(1~{S})-1-benzyl-2-(dimethylamino)-2-oxo-ethyl]-2-hydroxy-~{N}'-[2-(2-pyridyl)ethyl]but-2-enediamide
SMILES	c1ccc(cc1)CC(C(=O)N(C)C)NC(=O)C(=CC(=O)NCCc2ccccn2)O
Canonical_SMILES	O=C(/C=C(/C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)O)NCCc1ccccn1
InChI	1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,27H,11,13-14H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,27H,11,13-14H2,1-2H3,(H,24,28)(H,25,29)/b19-15-/t18-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,19,9,21,18,20,10,11,22,12,14,13,15,23,25,24,26,27,29,28,30/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s12;;;;;s10;s11;w12s14;s19;s15s18;d9s11;s13s22;s14s21;s15s16s17;s12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s24;s25;s27;/rC:2.3543,10.9715,0;3.3544,10.9714,0;1.8493,10.1084,0;;-.8675,.4975,0;3.8544,10.0994,0;2.3493,9.2363,0;.8675,.4975,0;-.8675,1.5027,0;3.3544,9.2274,0;.8675,1.5027,0;2.6113,5.4976,0;3.4788,5.995,0;3.4729,3.995,0;4.8467,6.625,0;6.3493,7.4866,0;6.3442,5.7545,0;3.8518,8.36,0;1.735,2.0001,0;2.6084,4.4976,0;2.6025,2.4976,0;4.3493,7.4925,0;0,2.0104,0;3.4818,6.995,0;3.47,2.995,0;5.8467,6.622,0;1.7468,6.0001,0;4.3434,5.4925,0;4.3404,4.4925,0;4.3442,5.7604,0;2.1056,11.4052,0;3.605,11.4041,0;1.3493,10.1106,0;0,-.5,0;-1.3001,.2469,0;4.3544,10.0994,0;2.0967,8.8048,0;1.3001,.2469,0;-1.3012,1.7514,0;5.917,7.7378,0;6.7816,7.2353,0;6.6006,7.9188,0;6.7779,6.0032,0;5.9104,5.5058,0;6.5929,5.3208,0;4.2856,8.6087,0;3.4181,8.1112,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1746,4.2489,0;2.3538,2.9313,0;2.8512,2.0638,0;4.783,7.7412,0;3.0495,7.2463,0;3.9023,2.7438,0;1.3131,5.7514,0;
Duplicates	DB02140_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t1.sdf