CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03596 (3876)

Formula C₁₉H₂₁N₃O₃S

MW 371.45

InChIKey FSRPBGBMEKDSIJ-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.9109

PSA 113.43

MR 101.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.56382

PM7_Total_Energy_ev -4238.30102

PM7_Electronic_Energy_ev -33350.24505

PM7_Dipole_Debye 5.18516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 373.66

PM7_COSMO_Volue_cubic_ang 438.03

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.9588208569953536

OPENEYE_Name ~{N}-[(2~{S})-2-(1~{H}-indol-5-yl)butyl]-4-sulfamoyl-benzamide

SMILES c1cc(ccc1C(=O)NCC(c2ccc3c(c2)cc[nH]3)CC)S(=O)(=O)N

Canonical_SMILES CC[C@@H](c1ccc2c(c1)cc[nH]2)CNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/f/h22H,20H2

InChI_3D 1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,5,6,4,7,9,8,18,19,11,12,10,14,13,15,21,20,22,23,24,25,26/E:(3,4)(6,7)(24,25)/F:m/E:m/CRV:26.6/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s7s8;s1d2;s3d8;s4d10;s5d6;s11;;s16;;s12s17s18;s9s13;;s15s18;d15;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;/rC:-.3616,-4.8292,0;1.1397,-3.9596,0;0,1.0058,0;.868,1.5138,0;.1423,-5.699,0;1.6436,-4.8294,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;.1397,-3.9639,0;;1.736,1.0058,0;1.1474,-5.7035,0;-.3615,-3.0986,0;-1.8678,1.2294,0;-1.3666,.3641,0;-.3641,-1.3666,0;-.8653,-.5013,0;2.6938,1.3169,0;2.1499,-7.4341,0;.1372,-2.2319,0;-1.3615,-3.1,0;.7834,-7.0701,0;2.514,-6.0676,0;1.6487,-6.5688,0;-.8616,-4.8292,0;1.3885,-3.5258,0;-.4337,1.2545,0;.868,2.0138,0;-.1084,-6.1317,0;2.1436,-4.8272,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.3005,.9787,0;-1.4352,1.48,0;-2.1184,1.662,0;-1.7992,.1134,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-1.298,-.7519,0;2.8483,1.7924,0;1.9006,-7.8675,0;2.6499,-7.4334,0;.6372,-2.2311,0;

Duplicates DB03596

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03596.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03596.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03596.sdf

Formula	C₁₉H₂₁N₃O₃S
MW	371.45
InChIKey	FSRPBGBMEKDSIJ-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.9109
PSA	113.43
MR	101.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.56382
PM7_Total_Energy_ev	-4238.30102
PM7_Electronic_Energy_ev	-33350.24505
PM7_Dipole_Debye	5.18516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	373.66
PM7_COSMO_Volue_cubic_ang	438.03
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.9588208569953536
OPENEYE_Name	~{N}-[(2~{S})-2-(1~{H}-indol-5-yl)butyl]-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NCC(c2ccc3c(c2)cc[nH]3)CC)S(=O)(=O)N
Canonical_SMILES	CC[C@@H](c1ccc2c(c1)cc[nH]2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/f/h22H,20H2
InChI_3D	1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,5,6,4,7,9,8,18,19,11,12,10,14,13,15,21,20,22,23,24,25,26/E:(3,4)(6,7)(24,25)/F:m/E:m/CRV:26.6/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s7s8;s1d2;s3d8;s4d10;s5d6;s11;;s16;;s12s17s18;s9s13;;s15s18;d15;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;/rC:-.3616,-4.8292,0;1.1397,-3.9596,0;0,1.0058,0;.868,1.5138,0;.1423,-5.699,0;1.6436,-4.8294,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;.1397,-3.9639,0;;1.736,1.0058,0;1.1474,-5.7035,0;-.3615,-3.0986,0;-1.8678,1.2294,0;-1.3666,.3641,0;-.3641,-1.3666,0;-.8653,-.5013,0;2.6938,1.3169,0;2.1499,-7.4341,0;.1372,-2.2319,0;-1.3615,-3.1,0;.7834,-7.0701,0;2.514,-6.0676,0;1.6487,-6.5688,0;-.8616,-4.8292,0;1.3885,-3.5258,0;-.4337,1.2545,0;.868,2.0138,0;-.1084,-6.1317,0;2.1436,-4.8272,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.3005,.9787,0;-1.4352,1.48,0;-2.1184,1.662,0;-1.7992,.1134,0;-.9339,.6147,0;-.7967,-1.6172,0;.0686,-1.1159,0;-1.298,-.7519,0;2.8483,1.7924,0;1.9006,-7.8675,0;2.6499,-7.4334,0;.6372,-2.2311,0;
Duplicates	DB03596
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03596.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03596.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03596.sdf