CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04707_p0 (5032)

Formula C₁₄H₁₇N₃O₃S

MW 307.37

InChIKey ZAVGJDAFCZAWSZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.8596

PSA 90.65

MR 88.3044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.62299

PM7_Total_Energy_ev -3570.09926

PM7_Electronic_Energy_ev -26380.53857

PM7_Dipole_Debye 3.08237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 288.91

PM7_COSMO_Volue_cubic_ang 345.57

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.1821692512721107

OPENEYE_Name 5-[[(1~{R})-1,4-diazepan-1-yl]sulfonyl]-2~{H}-isoquinolin-1-one

SMILES c1cc2c(c(c1)S(=O)(=O)N3CCCNCC3)cc[nH]c2=O

Canonical_SMILES O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCNCCC1

InChI 1/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)/f/h16H

InChI_3D 1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)

AuxInfo 1/1/N:1,10,2,3,7,11,8,13,12,14,5,4,6,9,16,15,17,18,19,20,21/E:(19,20)/F:m/E:m/CRV:21.6/rA:38cCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4;;s10;s10;;s13;s8s9;s11s13;s12s14;d9;;;s6s17d19d20;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.2484,-5.4117,0;.3804,-6.1981,0;-.0302,-4.4326,0;2.0078,-5.4126,0;1.7825,-4.4318,0;3.4848,1.0014,0;1.3804,-6.2001,0;.8744,-3.9993,0;2.6154,2.5125,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.5591,-5.8034,0;-.6997,-5.1965,0;.4912,-6.6856,0;-.07,-6.4151,0;-.5302,-4.4339,0;-.1416,-3.9451,0;2.4581,-5.1951,0;2.3199,-5.8033,0;1.8921,-3.944,0;2.2825,-4.4306,0;3.9191,1.2491,0;1.597,-6.6508,0;

Duplicates DB04707_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04707_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04707_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04707_p0.sdf

Formula	C₁₄H₁₇N₃O₃S
MW	307.37
InChIKey	ZAVGJDAFCZAWSZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.8596
PSA	90.65
MR	88.3044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.62299
PM7_Total_Energy_ev	-3570.09926
PM7_Electronic_Energy_ev	-26380.53857
PM7_Dipole_Debye	3.08237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	288.91
PM7_COSMO_Volue_cubic_ang	345.57
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.1821692512721107
OPENEYE_Name	5-[[(1~{R})-1,4-diazepan-1-yl]sulfonyl]-2~{H}-isoquinolin-1-one
SMILES	c1cc2c(c(c1)S(=O)(=O)N3CCCNCC3)cc[nH]c2=O
Canonical_SMILES	O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCNCCC1
InChI	1/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)/f/h16H
InChI_3D	1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
AuxInfo	1/1/N:1,10,2,3,7,11,8,13,12,14,5,4,6,9,16,15,17,18,19,20,21/E:(19,20)/F:m/E:m/CRV:21.6/rA:38cCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;d7;s4;;s10;s10;;s13;s8s9;s11s13;s12s14;d9;;;s6s17d19d20;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:0,1.0089,0;.8707,1.5185,0;;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.2484,-5.4117,0;.3804,-6.1981,0;-.0302,-4.4326,0;2.0078,-5.4126,0;1.7825,-4.4318,0;3.4848,1.0014,0;1.3804,-6.2001,0;.8744,-3.9993,0;2.6154,2.5125,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.5591,-5.8034,0;-.6997,-5.1965,0;.4912,-6.6856,0;-.07,-6.4151,0;-.5302,-4.4339,0;-.1416,-3.9451,0;2.4581,-5.1951,0;2.3199,-5.8033,0;1.8921,-3.944,0;2.2825,-4.4306,0;3.9191,1.2491,0;1.597,-6.6508,0;
Duplicates	DB04707_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04707_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04707_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04707_p0.sdf