CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07048 (6398)

Formula C₁₇H₂₆N₂O₃S

MW 338.46

InChIKey XBYJCVDSFWJBSM-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.3058

PSA 97.64

MR 91.5191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.54225

PM7_Total_Energy_ev -3875.4787

PM7_Electronic_Energy_ev -30601.46679

PM7_Dipole_Debye 5.07704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 362.63

PM7_COSMO_Volue_cubic_ang 425.16

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 2.909740819742953

OPENEYE_Name 2-propyl-~{N}-[(2~{R})-5-sulfamoylindan-2-yl]pentanamide

SMILES c1cc(cc2c1CC(C2)NC(=O)C(CCC)CCC)S(=O)(=O)N

Canonical_SMILES CCCC(C(=O)N[C@H]1Cc2c(C1)ccc(c2)S(=O)(=O)N)CCC

InChI 1/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/f/h19H,18H2

InChI_3D 1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,8,9,3,17,4,5,10,6,7,18,19,20,21,22,23/E:(1,2)(3,4)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:49cCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;s8s9;;;s11;s12;s13;s14;s7s15s16;;s7s10;d7;;;s6s18d21d22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;4.98,-.8637,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.7305,.6967,0;3.7159,-3.7623,0;7.0614,-.0464,0;4.385,-3.0191,0;6.3923,-.7896,0;5.0541,-2.2759,0;5.7232,-1.5328,0;-1.7306,-2.0082,0;4.029,-1.1727,0;5.1879,.1145,0;-1.3665,-.6417,0;-.3641,-2.3723,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;7.3589,1.0313,0;8.1021,.3622,0;8.065,1.0683,0;4.0875,-4.0968,0;3.3443,-3.4277,0;3.3813,-4.1338,0;7.433,-.381,0;6.6898,.2881,0;4.0134,-2.6845,0;4.7566,-3.3536,0;6.7639,-1.1241,0;6.0207,-.455,0;4.6825,-1.9414,0;5.4257,-2.6105,0;6.0948,-1.8673,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;3.925,-1.6618,0;

Duplicates DB07048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07048.sdf

Formula	C₁₇H₂₆N₂O₃S
MW	338.46
InChIKey	XBYJCVDSFWJBSM-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.3058
PSA	97.64
MR	91.5191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.54225
PM7_Total_Energy_ev	-3875.4787
PM7_Electronic_Energy_ev	-30601.46679
PM7_Dipole_Debye	5.07704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	362.63
PM7_COSMO_Volue_cubic_ang	425.16
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	2.909740819742953
OPENEYE_Name	2-propyl-~{N}-[(2~{R})-5-sulfamoylindan-2-yl]pentanamide
SMILES	c1cc(cc2c1CC(C2)NC(=O)C(CCC)CCC)S(=O)(=O)N
Canonical_SMILES	CCCC(C(=O)N[C@H]1Cc2c(C1)ccc(c2)S(=O)(=O)N)CCC
InChI	1/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/f/h19H,18H2
InChI_3D	1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,8,9,3,17,4,5,10,6,7,18,19,20,21,22,23/E:(1,2)(3,4)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:49cCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5;s8s9;;;s11;s12;s13;s14;s7s15s16;;s7s10;d7;;;s6s18d21d22;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;4.98,-.8637,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.7305,.6967,0;3.7159,-3.7623,0;7.0614,-.0464,0;4.385,-3.0191,0;6.3923,-.7896,0;5.0541,-2.2759,0;5.7232,-1.5328,0;-1.7306,-2.0082,0;4.029,-1.1727,0;5.1879,.1145,0;-1.3665,-.6417,0;-.3641,-2.3723,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;7.3589,1.0313,0;8.1021,.3622,0;8.065,1.0683,0;4.0875,-4.0968,0;3.3443,-3.4277,0;3.3813,-4.1338,0;7.433,-.381,0;6.6898,.2881,0;4.0134,-2.6845,0;4.7566,-3.3536,0;6.7639,-1.1241,0;6.0207,-.455,0;4.6825,-1.9414,0;5.4257,-2.6105,0;6.0948,-1.8673,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;3.925,-1.6618,0;
Duplicates	DB07048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07048.sdf