CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08223 (7792)

Formula C₂₃H₃₁N₃O₆S

MW 477.57

InChIKey IKOPFHKAECNGQI-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 3.1575

PSA 137.33

MR 121.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.30654

PM7_Total_Energy_ev -5749.25296

PM7_Electronic_Energy_ev -52785.06933

PM7_Dipole_Debye 6.97498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 482.81

PM7_COSMO_Volue_cubic_ang 569.69

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.26

PM7_Global_Hardness_ev 4.63

PM7_Global_Softness_ev 0.2159827213822894

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.1575

PM7_Electrophilicity_ev 2.5308078833693304

OPENEYE_Name ~{N}'-[(1~{S},2~{R})-1-benzyl-3-[cyclopropylmethyl(2-furylsulfonyl)amino]-2-hydroxy-propyl]-~{N}-methyl-butanediamide

SMILES c1ccc(cc1)CC(C(CN(CC2CC2)S(=O)(=O)c3ccco3)O)NC(=O)CCC(=O)NC

Canonical_SMILES CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1

InChI 1/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,13,14,18,19,8,17,20,21,9,15,22,23,11,12,10,24,25,26,32,27,28,29,30,31,33/E:(3,4)(6,7)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s13;s13s14;;s9;s11;s12s18;s15;;s17;s21s22;s11s16;s12s22;s20s21;d11;d12;;;s8s10;s23;s10s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s32;/rC:8.7052,1.6775,0;9.0157,.7269,0;7.7279,1.8896,0;;8.342,-.0192,0;7.0543,1.1435,0;1.0015,0,0;-.3065,.9518,0;7.3579,.1853,0;1.3133,.9518,0;3.0699,-4.3637,0;5.0804,-2.137,0;4.7931,4.2206,0;4.3251,5.1044,0;3.7918,4.2563,0;2.7074,-6.0574,0;6.1851,-1.1135,0;3.7401,-3.6215,0;4.4102,-2.8792,0;3.4256,2.545,0;3.9585,.897,0;5.4429,-.4433,0;4.7007,.2268,0;3.3776,-5.3151,0;4.7727,-1.1856,0;3.2163,1.5672,0;2.092,-4.1544,0;6.0583,-2.3463,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;5.3709,.969,0;2.2648,1.2595,0;9.0403,2.0486,0;9.5047,.6229,0;7.5748,2.3656,0;-.2944,-.4041,0;8.4973,-.4945,0;6.5657,1.2496,0;1.2949,-.4049,0;-.7821,1.1061,0;5.2688,4.3745,0;4.8621,3.7254,0;3.9544,5.4399,0;4.7198,5.4114,0;3.3286,4.4446,0;3.0785,-6.3924,0;2.3363,-5.7223,0;2.3723,-6.4285,0;5.85,-1.4846,0;6.5562,-1.4486,0;3.369,-3.2864,0;4.1112,-3.9565,0;4.7813,-3.2143,0;4.0391,-2.5442,0;3.9145,2.4404,0;2.9366,2.6497,0;3.6234,.5259,0;4.2936,1.2681,0;5.778,-.0722,0;4.3656,-.1443,0;3.8665,-5.4198,0;4.2838,-1.0809,0;5.217,1.4448,0;

Duplicates DB08223

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08223.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08223.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08223.sdf

Formula	C₂₃H₃₁N₃O₆S
MW	477.57
InChIKey	IKOPFHKAECNGQI-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	3.1575
PSA	137.33
MR	121.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.30654
PM7_Total_Energy_ev	-5749.25296
PM7_Electronic_Energy_ev	-52785.06933
PM7_Dipole_Debye	6.97498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	482.81
PM7_COSMO_Volue_cubic_ang	569.69
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.26
PM7_Global_Hardness_ev	4.63
PM7_Global_Softness_ev	0.2159827213822894
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.1575
PM7_Electrophilicity_ev	2.5308078833693304
OPENEYE_Name	~{N}'-[(1~{S},2~{R})-1-benzyl-3-[cyclopropylmethyl(2-furylsulfonyl)amino]-2-hydroxy-propyl]-~{N}-methyl-butanediamide
SMILES	c1ccc(cc1)CC(C(CN(CC2CC2)S(=O)(=O)c3ccco3)O)NC(=O)CCC(=O)NC
Canonical_SMILES	CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1
InChI	1/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,13,14,18,19,8,17,20,21,9,15,22,23,11,12,10,24,25,26,32,27,28,29,30,31,33/E:(3,4)(6,7)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s13;s13s14;;s9;s11;s12s18;s15;;s17;s21s22;s11s16;s12s22;s20s21;d11;d12;;;s8s10;s23;s10s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s32;/rC:8.7052,1.6775,0;9.0157,.7269,0;7.7279,1.8896,0;;8.342,-.0192,0;7.0543,1.1435,0;1.0015,0,0;-.3065,.9518,0;7.3579,.1853,0;1.3133,.9518,0;3.0699,-4.3637,0;5.0804,-2.137,0;4.7931,4.2206,0;4.3251,5.1044,0;3.7918,4.2563,0;2.7074,-6.0574,0;6.1851,-1.1135,0;3.7401,-3.6215,0;4.4102,-2.8792,0;3.4256,2.545,0;3.9585,.897,0;5.4429,-.4433,0;4.7007,.2268,0;3.3776,-5.3151,0;4.7727,-1.1856,0;3.2163,1.5672,0;2.092,-4.1544,0;6.0583,-2.3463,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;5.3709,.969,0;2.2648,1.2595,0;9.0403,2.0486,0;9.5047,.6229,0;7.5748,2.3656,0;-.2944,-.4041,0;8.4973,-.4945,0;6.5657,1.2496,0;1.2949,-.4049,0;-.7821,1.1061,0;5.2688,4.3745,0;4.8621,3.7254,0;3.9544,5.4399,0;4.7198,5.4114,0;3.3286,4.4446,0;3.0785,-6.3924,0;2.3363,-5.7223,0;2.3723,-6.4285,0;5.85,-1.4846,0;6.5562,-1.4486,0;3.369,-3.2864,0;4.1112,-3.9565,0;4.7813,-3.2143,0;4.0391,-2.5442,0;3.9145,2.4404,0;2.9366,2.6497,0;3.6234,.5259,0;4.2936,1.2681,0;5.778,-.0722,0;4.3656,-.1443,0;3.8665,-5.4198,0;4.2838,-1.0809,0;5.217,1.4448,0;
Duplicates	DB08223
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08223.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08223.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08223.sdf