CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5893_s0 (2557)

Formula C₁₆H₁₆ClN₃O₃S

MW 365.83

InChIKey NDDAHWYSQHTHNT-VNHAUOCNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 2.62

logP 4.3204

PSA 100.88

MR 94.9576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.93779

PM7_Total_Energy_ev -4068.16536

PM7_Electronic_Energy_ev -30022.66652

PM7_Dipole_Debye 5.24258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 348.23

PM7_COSMO_Volue_cubic_ang 396.96

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.2673752077562326

OPENEYE_Name 4-chloro-~{N}-[(1~{R},2~{S})-2-methylindolin-1-yl]-3-sulfamoyl-benzamide

SMILES c1ccc2c(c1)CC(N2NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl)C

Canonical_SMILES C[C@H]1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2

InChI 1/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2

InChI_3D 1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1

AuxInfo 1/1/N:16,1,2,4,5,3,6,14,7,15,9,8,12,10,11,13,24,18,19,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s7;s6d11;s8;s9;s14;s15;s10s15;;s13s17;d13;;;s11s18d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s18;s18;s19;/rC:;0,1.0058,0;2.2031,5.4167,0;.868,-.4978,0;.868,1.5138,0;2.5137,6.3727,0;3.8532,4.8805,0;2.8744,4.6755,0;1.736,-.0012,0;1.736,1.0058,0;4.1638,5.8365,0;3.4956,6.5875,0;2.5654,3.7244,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;6.1213,6.2466,0;3.2346,2.9813,0;1.5873,3.5165,0;4.9375,7.0203,0;5.3476,5.0628,0;5.1426,6.0416,0;3.8047,7.5385,0;-.4327,-.2506,0;-.4337,1.2545,0;1.7142,5.312,0;.8677,-.9978,0;.868,2.0138,0;2.1781,6.7433,0;4.1872,4.5085,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;6.2772,6.7217,0;6.4548,5.8741,0;3.7236,3.0852,0;

Duplicates ChEBI5893_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5893_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5893_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5893_s0.sdf

Formula	C₁₆H₁₆ClN₃O₃S
MW	365.83
InChIKey	NDDAHWYSQHTHNT-VNHAUOCNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	2.62
logP	4.3204
PSA	100.88
MR	94.9576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.93779
PM7_Total_Energy_ev	-4068.16536
PM7_Electronic_Energy_ev	-30022.66652
PM7_Dipole_Debye	5.24258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	348.23
PM7_COSMO_Volue_cubic_ang	396.96
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.2673752077562326
OPENEYE_Name	4-chloro-~{N}-[(1~{R},2~{S})-2-methylindolin-1-yl]-3-sulfamoyl-benzamide
SMILES	c1ccc2c(c1)CC(N2NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl)C
Canonical_SMILES	C[C@H]1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2
InChI	1/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2
InChI_3D	1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1
AuxInfo	1/1/N:16,1,2,4,5,3,6,14,7,15,9,8,12,10,11,13,24,18,19,17,20,21,22,23/E:(22,23)/F:m/E:m/CRV:24.6/rA:40cCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s7;s6d11;s8;s9;s14;s15;s10s15;;s13s17;d13;;;s11s18d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s18;s18;s19;/rC:;0,1.0058,0;2.2031,5.4167,0;.868,-.4978,0;.868,1.5138,0;2.5137,6.3727,0;3.8532,4.8805,0;2.8744,4.6755,0;1.736,-.0012,0;1.736,1.0058,0;4.1638,5.8365,0;3.4956,6.5875,0;2.5654,3.7244,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;6.1213,6.2466,0;3.2346,2.9813,0;1.5873,3.5165,0;4.9375,7.0203,0;5.3476,5.0628,0;5.1426,6.0416,0;3.8047,7.5385,0;-.4327,-.2506,0;-.4337,1.2545,0;1.7142,5.312,0;.8677,-.9978,0;.868,2.0138,0;2.1781,6.7433,0;4.1872,4.5085,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;6.2772,6.7217,0;6.4548,5.8741,0;3.7236,3.0852,0;
Duplicates	ChEBI5893_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5893_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5893_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5893_s0.sdf