CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04330 (4642)

Formula C₂₉H₁₉Cl₂N₃O₆S

MW 608.45

InChIKey KNRVCCXHLSHTFW-HZWNYAAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.65

logP 5.7383

PSA 163.79

MR 152.129

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.37668

PM7_Total_Energy_ev -6857.21494

PM7_Electronic_Energy_ev -66278.56235

PM7_Dipole_Debye 5.48963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 507.1

PM7_COSMO_Volue_cubic_ang 641.4

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.418139108389306

OPENEYE_Name (2~{R},3'~{R},4'~{S},5'~{R})-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid

SMILES c1cc(ccc1c2csnn2)NC(=O)C3C(OC4(C3C(=O)O)C(=O)c5ccc(cc5C4=O)C)c6ccc(c(c6)Cl)Cl

Canonical_SMILES Cc1ccc2c(c1)C(=O)[C@@]1(C2=O)O[C@H]([C@H]([C@H]1C(=O)O)C(=O)Nc1ccc(cc1)c1nnsc1)c1ccc(c(c1)Cl)Cl

InChI 1/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/f/h32,38H

InChI_3D 1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1

AuxInfo 1/1/N:29,5,1,2,4,6,7,3,8,9,10,11,16,12,15,17,13,14,18,19,20,26,27,25,21,22,23,24,28,40,41,32,30,31,33,34,35,36,38,37,39/E:(3,4)(6,7)(38,39)/F:29,5,1,2,4,6,7,3,8,9,10,11,16,12,15,17,13,14,18,19,20,26,27,25,21,22,23,24,28,40,41,32,30,31,33,34,35,38,36,37,39/E:(3,4)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d1;s2;d4;;;;s1d2;s3;s9d13;s4d10;s5d9;s6d7;s8;s10d18;d11s12;s13;s14;;;s15;s23s25;s24s26;s21s22s27;s16;s20;d30;s17s23;d21;d22;d23;d24;s25s28;s24;s11s31;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s27;s29;s29;s29;s32;s38;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-5.4165,-8.7534,0;.2923,-5.9497,0;-5.4093,-9.7562,0;-.7726,-2.5336,0;-2.1749,-1.512,0;1.2444,-6.2558,0;-3.6726,-9.7548,0;-.2435,-7.6,0;-.3065,.9518,0;-.5888,-.8082,0;-4.5442,-8.2494,0;-3.6688,-8.7539,0;-.4527,-6.6168,0;-4.5374,-10.2569,0;-1.7727,-2.4331,0;1.4535,-7.239,0;.7106,-7.9161,0;;-4.3347,-7.2611,0;-2.9185,-8.0773,0;-1.956,-4.1555,0;-4.7613,-4.8247,0;-2.1163,-6.0738,0;-2.9865,-5.5699,0;-3.7344,-6.2417,0;-3.3267,-7.161,0;-4.535,-11.2569,0;1.0015,0,0;1.3133,.9518,0;-2.3615,-3.2414,0;-5.0019,-6.5162,0;-1.9403,-8.2848,0;-.9616,-4.2613,0;-4.3534,-3.9116,0;-2.3266,-7.0571,0;-5.7559,-4.9279,0;.5008,1.5426,0;2.4055,-7.5451,0;.9187,-8.8942,0;.3166,-1.7734,0;-1.7851,-.2422,0;-5.8505,-8.505,0;.1883,-5.4606,0;-5.8412,-10.0082,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;1.6154,-5.9207,0;-3.2397,-10.0051,0;-.6161,-7.9335,0;-.7821,1.1061,0;-1.9123,-5.6173,0;-3.3576,-5.2349,0;-4.1678,-6.4912,0;-4.035,-11.2557,0;-5.035,-11.2581,0;-4.5338,-11.7569,0;-2.8587,-3.1885,0;-6.0493,-4.523,0;

Duplicates DB04330

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04330.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04330.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04330.sdf

Formula	C₂₉H₁₉Cl₂N₃O₆S
MW	608.45
InChIKey	KNRVCCXHLSHTFW-HZWNYAAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.65
logP	5.7383
PSA	163.79
MR	152.129
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.37668
PM7_Total_Energy_ev	-6857.21494
PM7_Electronic_Energy_ev	-66278.56235
PM7_Dipole_Debye	5.48963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	507.1
PM7_COSMO_Volue_cubic_ang	641.4
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.418139108389306
OPENEYE_Name	(2~{R},3'~{R},4'~{S},5'~{R})-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indane-2,2'-tetrahydrofuran]-3'-carboxylic acid
SMILES	c1cc(ccc1c2csnn2)NC(=O)C3C(OC4(C3C(=O)O)C(=O)c5ccc(cc5C4=O)C)c6ccc(c(c6)Cl)Cl
Canonical_SMILES	Cc1ccc2c(c1)C(=O)[C@@]1(C2=O)O[C@H]([C@H]([C@H]1C(=O)O)C(=O)Nc1ccc(cc1)c1nnsc1)c1ccc(c(c1)Cl)Cl
InChI	1/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/f/h32,38H
InChI_3D	1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1
AuxInfo	1/1/N:29,5,1,2,4,6,7,3,8,9,10,11,16,12,15,17,13,14,18,19,20,26,27,25,21,22,23,24,28,40,41,32,30,31,33,34,35,36,38,37,39/E:(3,4)(6,7)(38,39)/F:29,5,1,2,4,6,7,3,8,9,10,11,16,12,15,17,13,14,18,19,20,26,27,25,21,22,23,24,28,40,41,32,30,31,33,34,35,38,36,37,39/E:(3,4)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d1;s2;d4;;;;s1d2;s3;s9d13;s4d10;s5d9;s6d7;s8;s10d18;d11s12;s13;s14;;;s15;s23s25;s24s26;s21s22s27;s16;s20;d30;s17s23;d21;d22;d23;d24;s25s28;s24;s11s31;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s27;s29;s29;s29;s32;s38;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-5.4165,-8.7534,0;.2923,-5.9497,0;-5.4093,-9.7562,0;-.7726,-2.5336,0;-2.1749,-1.512,0;1.2444,-6.2558,0;-3.6726,-9.7548,0;-.2435,-7.6,0;-.3065,.9518,0;-.5888,-.8082,0;-4.5442,-8.2494,0;-3.6688,-8.7539,0;-.4527,-6.6168,0;-4.5374,-10.2569,0;-1.7727,-2.4331,0;1.4535,-7.239,0;.7106,-7.9161,0;;-4.3347,-7.2611,0;-2.9185,-8.0773,0;-1.956,-4.1555,0;-4.7613,-4.8247,0;-2.1163,-6.0738,0;-2.9865,-5.5699,0;-3.7344,-6.2417,0;-3.3267,-7.161,0;-4.535,-11.2569,0;1.0015,0,0;1.3133,.9518,0;-2.3615,-3.2414,0;-5.0019,-6.5162,0;-1.9403,-8.2848,0;-.9616,-4.2613,0;-4.3534,-3.9116,0;-2.3266,-7.0571,0;-5.7559,-4.9279,0;.5008,1.5426,0;2.4055,-7.5451,0;.9187,-8.8942,0;.3166,-1.7734,0;-1.7851,-.2422,0;-5.8505,-8.505,0;.1883,-5.4606,0;-5.8412,-10.0082,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;1.6154,-5.9207,0;-3.2397,-10.0051,0;-.6161,-7.9335,0;-.7821,1.1061,0;-1.9123,-5.6173,0;-3.3576,-5.2349,0;-4.1678,-6.4912,0;-4.035,-11.2557,0;-5.035,-11.2581,0;-4.5338,-11.7569,0;-2.8587,-3.1885,0;-6.0493,-4.523,0;
Duplicates	DB04330
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04330.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04330.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04330.sdf