CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08126_s0_t1 (7680)

Formula C₁₆H₁₅N₅O₃S

MW 357.39

InChIKey UHCCZPSJWZLRKI-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 4.0676

PSA 155.3

MR 96.2115

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.49638

PM7_Total_Energy_ev -4159.7661

PM7_Electronic_Energy_ev -29349.17154

PM7_Dipole_Debye 7.19674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 358.58

PM7_COSMO_Volue_cubic_ang 387.01

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.5243377022260067

OPENEYE_Name 2-[4-[(~{E})-(2-hydroxy-1~{H}-indol-3-yl)methyleneamino]phenyl]sulfonylguanidine

SMILES c1ccc2c(c1)c(c([nH]2)O)C=Nc3ccc(cc3)S(=O)(=O)N=C(N)N

Canonical_SMILES NC(=NS(=O)(=O)c1ccc(cc1)/N=C/c1c(O)[nH]c2c1cccc2)N

InChI 1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,20,22H,(H4,17,18,21)/f/h17-18H2

InChI_3D 1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,20,22H,(H4,17,18,21)/b19-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,11,12,9,13,10,14,16,17,19,20,18,21,22,23,24,25/E:(5,6)(7,8)(17,18)(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;s13;;s16;s10s14;s16;s11w15;d16;s14;;;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s19;s19;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.9712,-3.6989,0;3.6213,-3.1629,0;2.2818,-4.655,0;3.9319,-4.1189,0;1.736,-.0012,0;1.736,1.0058,0;2.6426,-2.9578,0;3.2637,-4.8698,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.8598,-6.9799,0;5.1688,-7.931,0;2.6938,1.3169,0;5.529,-6.2368,0;2.3336,-2.0067,0;3.8817,-6.7719,0;4.2858,.5024,0;2.6216,-6.1298,0;4.5238,-5.5119,0;3.5727,-5.8209,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4823,-3.5943,0;3.9554,-2.7908,0;1.9461,-5.0255,0;4.4213,-4.2214,0;3.4918,-1.3676,0;4.8342,-8.3025,0;5.6578,-8.0349,0;2.8483,1.7924,0;6.018,-6.3408,0;5.3745,-5.7612,0;4.5358,.9354,0;

Duplicates DB08126_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t1.sdf

Formula	C₁₆H₁₅N₅O₃S
MW	357.39
InChIKey	UHCCZPSJWZLRKI-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	4.0676
PSA	155.3
MR	96.2115
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.49638
PM7_Total_Energy_ev	-4159.7661
PM7_Electronic_Energy_ev	-29349.17154
PM7_Dipole_Debye	7.19674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	358.58
PM7_COSMO_Volue_cubic_ang	387.01
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.5243377022260067
OPENEYE_Name	2-[4-[(~{E})-(2-hydroxy-1~{H}-indol-3-yl)methyleneamino]phenyl]sulfonylguanidine
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=Nc3ccc(cc3)S(=O)(=O)N=C(N)N
Canonical_SMILES	NC(=NS(=O)(=O)c1ccc(cc1)/N=C/c1c(O)[nH]c2c1cccc2)N
InChI	1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,20,22H,(H4,17,18,21)/f/h17-18H2
InChI_3D	1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,20,22H,(H4,17,18,21)/b19-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,11,12,9,13,10,14,16,17,19,20,18,21,22,23,24,25/E:(5,6)(7,8)(17,18)(23,24)/F:m/E:m/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;s13;;s16;s10s14;s16;s11w15;d16;s14;;;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s19;s19;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.9712,-3.6989,0;3.6213,-3.1629,0;2.2818,-4.655,0;3.9319,-4.1189,0;1.736,-.0012,0;1.736,1.0058,0;2.6426,-2.9578,0;3.2637,-4.8698,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.8598,-6.9799,0;5.1688,-7.931,0;2.6938,1.3169,0;5.529,-6.2368,0;2.3336,-2.0067,0;3.8817,-6.7719,0;4.2858,.5024,0;2.6216,-6.1298,0;4.5238,-5.5119,0;3.5727,-5.8209,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4823,-3.5943,0;3.9554,-2.7908,0;1.9461,-5.0255,0;4.4213,-4.2214,0;3.4918,-1.3676,0;4.8342,-8.3025,0;5.6578,-8.0349,0;2.8483,1.7924,0;6.018,-6.3408,0;5.3745,-5.7612,0;4.5358,.9354,0;
Duplicates	DB08126_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08126_s0_t1.sdf