CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08039_t1 (7566)

Formula C₁₉H₂₁N₃O₃S

MW 371.45

InChIKey NJUVGDIDTUKSCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.4783

PSA 97.57

MR 102.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.9067

PM7_Total_Energy_ev -4236.66937

PM7_Electronic_Energy_ev -33471.10488

PM7_Dipole_Debye 9.23529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.625

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 371.48

PM7_COSMO_Volue_cubic_ang 422.92

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 7.625

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -4.1265

PM7_Electronigativity_ev 4.1265

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 2.4336147277404603

OPENEYE_Name 2-hydroxy-~{N},~{N}-dimethyl-3-[(~{E})-1,4,5,6-tetrahydroindol-2-ylidenemethyl]-1~{H}-indole-5-sulfonamide

SMILES c1cc(cc2c1[nH]c(c2C=c3cc4c(=CCCC4)[nH]3)O)S(=O)(=O)N(C)C

Canonical_SMILES Oc1[nH]c2c(c1/C=c1/[nH]c3=CCCCc3c1)cc(cc2)S(=O)(=O)N(C)C

InChI 1/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h6-11,20-21,23H,3-5H2,1-2H3

InChI_3D 1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h6-11,20-21,23H,3-5H2,1-2H3/b13-10+

AuxInfo 1/0/N:18,19,16,17,14,15,2,1,4,13,3,6,9,8,5,11,10,7,12,20,21,22,23,24,25,26/E:(1,2)(24,25)/CRV:26.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1d5;s2d3;s4;s6;s5;d11;w9s11;s6;d10;s14;s15s16;;;s9s10;s7s12;s18s19;s12;;;s8s22d24d25;s1;s2;s3;s4;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.1242,-2.5476,0;1.736,-.0012,0;6.1258,-2.4422,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3351,-1.4572,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.8716,-3.1084,0;7.2898,-1.1408,0;7.8241,-2.802,0;8.0332,-1.8181,0;-2.5974,-.5038,0;-1.7292,-2.0025,0;5.4629,-.9538,0;2.6938,1.3169,0;-1.7306,-1.0025,0;4.2858,.5024,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.8742,-2.9806,0;2.6682,-1.6351,0;6.4781,-3.4169,0;7.106,-3.55,0;7.3937,-.6517,0;7.8927,-3.2972,0;8.3238,-2.8199,0;8.4964,-2.0063,0;8.2998,-1.3951,0;-2.8467,-.9371,0;-2.348,-.0704,0;-3.0307,-.2544,0;-2.2292,-2.0032,0;-1.7284,-2.5025,0;-1.2292,-2.0018,0;5.4107,-.4565,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB08039_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08039_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08039_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08039_t1.sdf

Formula	C₁₉H₂₁N₃O₃S
MW	371.45
InChIKey	NJUVGDIDTUKSCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.4783
PSA	97.57
MR	102.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.9067
PM7_Total_Energy_ev	-4236.66937
PM7_Electronic_Energy_ev	-33471.10488
PM7_Dipole_Debye	9.23529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.625
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	371.48
PM7_COSMO_Volue_cubic_ang	422.92
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	7.625
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-4.1265
PM7_Electronigativity_ev	4.1265
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	2.4336147277404603
OPENEYE_Name	2-hydroxy-~{N},~{N}-dimethyl-3-[(~{E})-1,4,5,6-tetrahydroindol-2-ylidenemethyl]-1~{H}-indole-5-sulfonamide
SMILES	c1cc(cc2c1[nH]c(c2C=c3cc4c(=CCCC4)[nH]3)O)S(=O)(=O)N(C)C
Canonical_SMILES	Oc1[nH]c2c(c1/C=c1/[nH]c3=CCCCc3c1)cc(cc2)S(=O)(=O)N(C)C
InChI	1/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h6-11,20-21,23H,3-5H2,1-2H3
InChI_3D	1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h6-11,20-21,23H,3-5H2,1-2H3/b13-10+
AuxInfo	1/0/N:18,19,16,17,14,15,2,1,4,13,3,6,9,8,5,11,10,7,12,20,21,22,23,24,25,26/E:(1,2)(24,25)/CRV:26.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1d5;s2d3;s4;s6;s5;d11;w9s11;s6;d10;s14;s15s16;;;s9s10;s7s12;s18s19;s12;;;s8s22d24d25;s1;s2;s3;s4;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.1242,-2.5476,0;1.736,-.0012,0;6.1258,-2.4422,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3351,-1.4572,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.8716,-3.1084,0;7.2898,-1.1408,0;7.8241,-2.802,0;8.0332,-1.8181,0;-2.5974,-.5038,0;-1.7292,-2.0025,0;5.4629,-.9538,0;2.6938,1.3169,0;-1.7306,-1.0025,0;4.2858,.5024,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.8742,-2.9806,0;2.6682,-1.6351,0;6.4781,-3.4169,0;7.106,-3.55,0;7.3937,-.6517,0;7.8927,-3.2972,0;8.3238,-2.8199,0;8.4964,-2.0063,0;8.2998,-1.3951,0;-2.8467,-.9371,0;-2.348,-.0704,0;-3.0307,-.2544,0;-2.2292,-2.0032,0;-1.7284,-2.5025,0;-1.2292,-2.0018,0;5.4107,-.4565,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB08039_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08039_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08039_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08039_t1.sdf