CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02479 (2751)

Formula C₁₉H₂₁N₃O₃S

MW 371.45

InChIKey ZFWHOUCRVSOZJE-YVLNATIJNA-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 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 2.32

logP 4.5268

PSA 102.57

MR 101.133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.53485

PM7_Total_Energy_ev -4237.93584

PM7_Electronic_Energy_ev -32393.98982

PM7_Dipole_Debye 7.49205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 382.11

PM7_COSMO_Volue_cubic_ang 438.48

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 3.025501069408031

OPENEYE_Name ~{N}-[(2~{R})-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide

SMILES c1ccc2c(c1)ccn2CC(C)CNC(=O)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES C[C@@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/f/h21H,20H2

InChI_3D 1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1

AuxInfo 1/1/N:16,1,2,3,6,4,5,7,8,9,10,18,17,19,11,12,14,13,15,21,22,20,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;d3s9;s4d5;d6s11;s7d8;s12;;;;s16s17s18;s10s13s17;;s15s18;d15;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;2.8984,7.5566,0;4.5485,7.0204,0;.868,1.5138,0;3.209,8.5126,0;4.8591,7.9764,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.5697,6.8153,0;1.736,1.0058,0;4.1909,8.7273,0;3.2607,5.8643,0;4.2629,2.91,0;3.0028,2.268,0;3.6208,4.1701,0;3.3118,3.219,0;2.6938,1.3169,0;4.8089,10.6295,0;3.9298,5.1211,0;2.2825,5.6564,0;3.5489,9.9874,0;5.451,9.3694,0;4.4999,9.6784,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.4095,7.4519,0;4.8825,6.6484,0;.868,2.0138,0;2.8733,8.8831,0;5.3485,8.079,0;2.8483,-.788,0;3.7858,.5023,0;4.4174,3.3855,0;4.1084,2.4345,0;4.7384,2.7555,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;2.8363,3.3735,0;4.4744,11.001,0;5.298,10.7334,0;4.4189,5.2251,0;

Duplicates DB02479;DB03950

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02479.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02479.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02479.sdf

Formula	C₁₉H₂₁N₃O₃S
MW	371.45
InChIKey	ZFWHOUCRVSOZJE-YVLNATIJNA-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	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	2.32
logP	4.5268
PSA	102.57
MR	101.133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.53485
PM7_Total_Energy_ev	-4237.93584
PM7_Electronic_Energy_ev	-32393.98982
PM7_Dipole_Debye	7.49205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	382.11
PM7_COSMO_Volue_cubic_ang	438.48
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	3.025501069408031
OPENEYE_Name	~{N}-[(2~{R})-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide
SMILES	c1ccc2c(c1)ccn2CC(C)CNC(=O)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	C[C@@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/f/h21H,20H2
InChI_3D	1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1
AuxInfo	1/1/N:16,1,2,3,6,4,5,7,8,9,10,18,17,19,11,12,14,13,15,21,22,20,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;d3s9;s4d5;d6s11;s7d8;s12;;;;s16s17s18;s10s13s17;;s15s18;d15;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;2.8984,7.5566,0;4.5485,7.0204,0;.868,1.5138,0;3.209,8.5126,0;4.8591,7.9764,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.5697,6.8153,0;1.736,1.0058,0;4.1909,8.7273,0;3.2607,5.8643,0;4.2629,2.91,0;3.0028,2.268,0;3.6208,4.1701,0;3.3118,3.219,0;2.6938,1.3169,0;4.8089,10.6295,0;3.9298,5.1211,0;2.2825,5.6564,0;3.5489,9.9874,0;5.451,9.3694,0;4.4999,9.6784,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.4095,7.4519,0;4.8825,6.6484,0;.868,2.0138,0;2.8733,8.8831,0;5.3485,8.079,0;2.8483,-.788,0;3.7858,.5023,0;4.4174,3.3855,0;4.1084,2.4345,0;4.7384,2.7555,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;2.8363,3.3735,0;4.4744,11.001,0;5.298,10.7334,0;4.4189,5.2251,0;
Duplicates	DB02479;DB03950
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02479.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02479.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02479.sdf