CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15325 (12387)

Formula C₂₅H₂₈N₂O₅S₂

MW 500.63

InChIKey ALLLQQUASFFEKP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 6.1495

PSA 133.42

MR 134.079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.85647

PM7_Total_Energy_ev -5650.57926

PM7_Electronic_Energy_ev -53979.3162

PM7_Dipole_Debye 7.75854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 458.3

PM7_COSMO_Volue_cubic_ang 586.33

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.4002228353140915

OPENEYE_Name 4-[[6-[isobutyl(thiazol-2-ylsulfonyl)amino]indan-5-yl]oxymethyl]-3-methyl-benzoic acid

SMILES c1cc(c(cc1C(=O)O)C)COc2cc3c(cc2N(CC(C)C)S(=O)(=O)c4nccs4)CCC3

Canonical_SMILES CC(CN(S(=O)(=O)c1nccs1)c1cc2CCCc2cc1OCc1ccc(cc1C)C(=O)O)C

InChI 1/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:21,22,20,19,17,18,1,2,6,7,3,4,5,24,23,25,12,9,10,8,11,13,14,16,15,26,27,28,31,29,30,32,33,34/E:(1,2)(28,29)(30,31)/F:21,22,20,19,17,18,1,2,6,7,3,4,5,24,23,25,12,9,10,8,11,13,14,16,15,26,27,31,28,29,30,32,33,34/E:(1,2)(30,31)/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;s1d3;d4;d5s9;s2;s3d11;s4;s5d13;;s8;s9;s10;s17s18;s12;;;s11;;s21s22s24;s6d15;s13s24;d16;;;s16;s14s23;s7s15;s15s27d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:-.1354,6.631,0;.6078,5.962,0;-1.3,5.3447,0;4.5399,3.5854,0;3.0429,4.9291,0;;-.3065,.9519,0;-1.0883,6.3274,0;4.7417,4.5706,0;3.9922,5.2433,0;.3961,4.9793,0;-.5589,4.6657,0;3.5821,3.2787,0;2.8336,3.9505,0;1.3131,.9519,0;-1.8286,6.9996,0;5.6129,5.0757,0;4.4003,6.164,0;5.4021,6.0604,0;-.7695,3.6881,0;4.0304,-.5151,0;5.4428,-.4429,0;1.1394,4.3103,0;3.9583,.8973,0;4.7005,.2272,0;1.0014,0,0;3.216,1.5674,0;-1.6165,7.9769,0;1.9568,2.2111,0;2.5723,.3082,0;-2.7809,6.6946,0;1.8826,3.6413,0;.5007,1.5426,0;2.2646,1.2597,0;-.0301,7.1198,0;1.0835,6.1158,0;-1.7764,5.193,0;4.912,3.2514,0;2.6706,5.2628,0;-.2944,-.4041,0;-.7821,1.1062,0;5.8171,4.6193,0;6.0882,5.2309,0;4.5035,6.6533,0;3.9245,6.3178,0;5.8993,6.1134,0;5.4014,6.5604,0;-.2807,3.5828,0;-1.2583,3.7935,0;-.8748,3.1994,0;4.4016,-.8501,0;3.6593,-.18,0;3.6954,-.8862,0;5.7779,-.0718,0;5.1077,-.8141,0;5.8139,-.778,0;.8049,3.9387,0;1.4739,4.6819,0;3.6232,.5262,0;4.2933,1.2684,0;5.0356,.5983,0;-3.1511,7.0308,0;

Duplicates DB15325

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15325.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15325.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15325.sdf

Formula	C₂₅H₂₈N₂O₅S₂
MW	500.63
InChIKey	ALLLQQUASFFEKP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	6.1495
PSA	133.42
MR	134.079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.85647
PM7_Total_Energy_ev	-5650.57926
PM7_Electronic_Energy_ev	-53979.3162
PM7_Dipole_Debye	7.75854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	458.3
PM7_COSMO_Volue_cubic_ang	586.33
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.4002228353140915
OPENEYE_Name	4-[[6-[isobutyl(thiazol-2-ylsulfonyl)amino]indan-5-yl]oxymethyl]-3-methyl-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)C)COc2cc3c(cc2N(CC(C)C)S(=O)(=O)c4nccs4)CCC3
Canonical_SMILES	CC(CN(S(=O)(=O)c1nccs1)c1cc2CCCc2cc1OCc1ccc(cc1C)C(=O)O)C
InChI	1/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:21,22,20,19,17,18,1,2,6,7,3,4,5,24,23,25,12,9,10,8,11,13,14,16,15,26,27,28,31,29,30,32,33,34/E:(1,2)(28,29)(30,31)/F:21,22,20,19,17,18,1,2,6,7,3,4,5,24,23,25,12,9,10,8,11,13,14,16,15,26,27,31,28,29,30,32,33,34/E:(1,2)(30,31)/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;s1d3;d4;d5s9;s2;s3d11;s4;s5d13;;s8;s9;s10;s17s18;s12;;;s11;;s21s22s24;s6d15;s13s24;d16;;;s16;s14s23;s7s15;s15s27d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:-.1354,6.631,0;.6078,5.962,0;-1.3,5.3447,0;4.5399,3.5854,0;3.0429,4.9291,0;;-.3065,.9519,0;-1.0883,6.3274,0;4.7417,4.5706,0;3.9922,5.2433,0;.3961,4.9793,0;-.5589,4.6657,0;3.5821,3.2787,0;2.8336,3.9505,0;1.3131,.9519,0;-1.8286,6.9996,0;5.6129,5.0757,0;4.4003,6.164,0;5.4021,6.0604,0;-.7695,3.6881,0;4.0304,-.5151,0;5.4428,-.4429,0;1.1394,4.3103,0;3.9583,.8973,0;4.7005,.2272,0;1.0014,0,0;3.216,1.5674,0;-1.6165,7.9769,0;1.9568,2.2111,0;2.5723,.3082,0;-2.7809,6.6946,0;1.8826,3.6413,0;.5007,1.5426,0;2.2646,1.2597,0;-.0301,7.1198,0;1.0835,6.1158,0;-1.7764,5.193,0;4.912,3.2514,0;2.6706,5.2628,0;-.2944,-.4041,0;-.7821,1.1062,0;5.8171,4.6193,0;6.0882,5.2309,0;4.5035,6.6533,0;3.9245,6.3178,0;5.8993,6.1134,0;5.4014,6.5604,0;-.2807,3.5828,0;-1.2583,3.7935,0;-.8748,3.1994,0;4.4016,-.8501,0;3.6593,-.18,0;3.6954,-.8862,0;5.7779,-.0718,0;5.1077,-.8141,0;5.8139,-.778,0;.8049,3.9387,0;1.4739,4.6819,0;3.6232,.5262,0;4.2933,1.2684,0;5.0356,.5983,0;-3.1511,7.0308,0;
Duplicates	DB15325
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15325.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15325.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15325.sdf