CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08211 (7779)

Formula C₁₃H₁₄BrN₃O₃S

MW 372.24

InChIKey FEPUPYVRZUWCQB-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.5328

PSA 104.64

MR 86.3056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.53254

PM7_Total_Energy_ev -3628.92674

PM7_Electronic_Energy_ev -26161.31305

PM7_Dipole_Debye 6.45473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 305.52

PM7_COSMO_Volue_cubic_ang 351.29

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.2732462686567163

OPENEYE_Name 5-bromo-3-pyrrolidin-1-ylsulfonyl-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)N3CCCC3)C(=O)N)Br

Canonical_SMILES NC(=O)c1[nH]c2c(c1S(=O)(=O)N1CCCC1)cc(cc2)Br

InChI 1/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)/f/h15H2

InChI_3D 1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)

AuxInfo 1/1/N:10,11,2,1,12,13,3,7,4,5,8,6,9,21,16,14,15,17,18,19,20/E:(1,2)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s4;s2d3;d6;s8;;s10;s10;s11;s5s8;s12s13;s9;d9;;;s6s15d18d19;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;;3.2858,.5023,0;4.2858,.5024,0;3.3096,-3.8365,0;4.2626,-3.5285,0;2.7252,-3.0251,0;4.2666,-2.527,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7857,1.3684,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.5118,-4.2938,0;2.8757,-4.0851,0;4.76,-3.4778,0;4.3653,-4.0178,0;2.3529,-3.3588,0;2.3537,-2.6905,0;4.3718,-2.0382,0;4.7636,-2.5809,0;2.8483,1.7924,0;4.5357,1.8014,0;5.2857,1.3684,0;

Duplicates DB08211

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08211.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08211.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08211.sdf

Formula	C₁₃H₁₄BrN₃O₃S
MW	372.24
InChIKey	FEPUPYVRZUWCQB-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.5328
PSA	104.64
MR	86.3056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.53254
PM7_Total_Energy_ev	-3628.92674
PM7_Electronic_Energy_ev	-26161.31305
PM7_Dipole_Debye	6.45473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	305.52
PM7_COSMO_Volue_cubic_ang	351.29
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.2732462686567163
OPENEYE_Name	5-bromo-3-pyrrolidin-1-ylsulfonyl-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)N3CCCC3)C(=O)N)Br
Canonical_SMILES	NC(=O)c1[nH]c2c(c1S(=O)(=O)N1CCCC1)cc(cc2)Br
InChI	1/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)/f/h15H2
InChI_3D	1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)
AuxInfo	1/1/N:10,11,2,1,12,13,3,7,4,5,8,6,9,21,16,14,15,17,18,19,20/E:(1,2)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s4;s2d3;d6;s8;;s10;s10;s11;s5s8;s12s13;s9;d9;;;s6s15d18d19;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;;3.2858,.5023,0;4.2858,.5024,0;3.3096,-3.8365,0;4.2626,-3.5285,0;2.7252,-3.0251,0;4.2666,-2.527,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7857,1.3684,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.5118,-4.2938,0;2.8757,-4.0851,0;4.76,-3.4778,0;4.3653,-4.0178,0;2.3529,-3.3588,0;2.3537,-2.6905,0;4.3718,-2.0382,0;4.7636,-2.5809,0;2.8483,1.7924,0;4.5357,1.8014,0;5.2857,1.3684,0;
Duplicates	DB08211
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08211.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08211.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08211.sdf