CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12113 (9850)

Formula C₂₂H₂₉ClN₄O₆

MW 480.95

InChIKey FUCKCIVGBCBZNP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.2609

PSA 135.68

MR 122.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.33676

PM7_Total_Energy_ev -5876.95709

PM7_Electronic_Energy_ev -51879.50957

PM7_Dipole_Debye 2.368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 466.02

PM7_COSMO_Volue_cubic_ang 544.48

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.6465

PM7_Electronigativity_ev 5.6465

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.8763479939209726

OPENEYE_Name 2-chloro-~{N}-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2~{R})-2-hydroxy-3-methoxy-propyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

SMILES c1cc(c(cc1n2c(=O)n(c(=O)cn2)CC(COC)O)C(=O)NCC3(CCCCCC3)O)Cl

Canonical_SMILES COC[C@@H](Cn1c(=O)cnn(c1=O)c1ccc(c(c1)C(=O)NCC1(O)CCCCCC1)Cl)O

InChI 1/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/f/h24H

InChI_3D 1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1

AuxInfo 1/1/N:18,11,12,13,14,1,2,15,16,3,7,20,21,19,5,22,4,6,8,10,9,17,33,26,23,25,24,31,27,29,28,30,32/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;;s4;;s11;s11;s12;s13;s14;s15s16;;s17;;;s20s21;d7;s5s9s23;s8s9s20;s10s19;d8;d9;d10;s17;s22;s18s21;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s30;s31;/rC:2.6025,2.5027,0;3.4746,3.0027,0;3.4656,.9976,0;4.3376,1.4976,0;2.6025,1.5026,0;4.3465,2.5027,0;0,1.0052,0;;1.735,0,0;5.2007,.9925,0;9.7071,-1.7731,0;8.7734,-2.1311,0;10.0092,-.8125,0;7.9036,-1.6236,0;9.4459,.0215,0;7.7547,-.6317,0;8.4431,.0983,0;2.8675,-3.4975,0;6.9327,.9823,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;6.0696,1.4874,0;-.8653,-.5013,0;2.6003,-.5013,0;5.1948,-.0075,0;8.9652,1.7686,0;1.8675,-2.4975,0;1.8675,-3.4975,0;5.214,3.0001,0;2.1699,2.7533,0;3.4746,3.5027,0;3.4634,.4976,0;-.4337,1.2539,0;10.2055,-1.8136,0;9.7781,-2.2681,0;9.0522,-2.5461,0;8.4312,-2.4957,0;10.351,-.4476,0;10.4409,-1.0647,0;7.7547,-2.1009,0;7.4051,-1.5853,0;9.3727,.5161,0;9.912,.2025,0;7.2887,-.813,0;7.4753,-.217,0;2.8675,-2.9975,0;2.8675,-3.9975,0;3.3675,-3.4975,0;6.6801,.5507,0;7.1852,1.4138,0;.3675,-1.4975,0;1.3675,-1.4975,0;.8675,-3.9975,0;.3675,-3.4975,0;.3675,-2.4975,0;6.0726,1.9874,0;8.6265,2.1364,0;2.1175,-2.0645,0;

Duplicates DB12113

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12113.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12113.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12113.sdf

Formula	C₂₂H₂₉ClN₄O₆
MW	480.95
InChIKey	FUCKCIVGBCBZNP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.2609
PSA	135.68
MR	122.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.33676
PM7_Total_Energy_ev	-5876.95709
PM7_Electronic_Energy_ev	-51879.50957
PM7_Dipole_Debye	2.368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	466.02
PM7_COSMO_Volue_cubic_ang	544.48
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.6465
PM7_Electronigativity_ev	5.6465
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.8763479939209726
OPENEYE_Name	2-chloro-~{N}-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2~{R})-2-hydroxy-3-methoxy-propyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILES	c1cc(c(cc1n2c(=O)n(c(=O)cn2)CC(COC)O)C(=O)NCC3(CCCCCC3)O)Cl
Canonical_SMILES	COC[C@@H](Cn1c(=O)cnn(c1=O)c1ccc(c(c1)C(=O)NCC1(O)CCCCCC1)Cl)O
InChI	1/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/f/h24H
InChI_3D	1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1
AuxInfo	1/1/N:18,11,12,13,14,1,2,15,16,3,7,20,21,19,5,22,4,6,8,10,9,17,33,26,23,25,24,31,27,29,28,30,32/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;;s4;;s11;s11;s12;s13;s14;s15s16;;s17;;;s20s21;d7;s5s9s23;s8s9s20;s10s19;d8;d9;d10;s17;s22;s18s21;s6;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s30;s31;/rC:2.6025,2.5027,0;3.4746,3.0027,0;3.4656,.9976,0;4.3376,1.4976,0;2.6025,1.5026,0;4.3465,2.5027,0;0,1.0052,0;;1.735,0,0;5.2007,.9925,0;9.7071,-1.7731,0;8.7734,-2.1311,0;10.0092,-.8125,0;7.9036,-1.6236,0;9.4459,.0215,0;7.7547,-.6317,0;8.4431,.0983,0;2.8675,-3.4975,0;6.9327,.9823,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;6.0696,1.4874,0;-.8653,-.5013,0;2.6003,-.5013,0;5.1948,-.0075,0;8.9652,1.7686,0;1.8675,-2.4975,0;1.8675,-3.4975,0;5.214,3.0001,0;2.1699,2.7533,0;3.4746,3.5027,0;3.4634,.4976,0;-.4337,1.2539,0;10.2055,-1.8136,0;9.7781,-2.2681,0;9.0522,-2.5461,0;8.4312,-2.4957,0;10.351,-.4476,0;10.4409,-1.0647,0;7.7547,-2.1009,0;7.4051,-1.5853,0;9.3727,.5161,0;9.912,.2025,0;7.2887,-.813,0;7.4753,-.217,0;2.8675,-2.9975,0;2.8675,-3.9975,0;3.3675,-3.4975,0;6.6801,.5507,0;7.1852,1.4138,0;.3675,-1.4975,0;1.3675,-1.4975,0;.8675,-3.9975,0;.3675,-3.4975,0;.3675,-2.4975,0;6.0726,1.9874,0;8.6265,2.1364,0;2.1175,-2.0645,0;
Duplicates	DB12113
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12113.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12113.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12113.sdf