CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111513_s0_p0 (12547)

Formula C₂₁H₂₆N₄O₄S

MW 430.52

InChIKey XQIWOORCQIUOJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.3352

PSA 113.03

MR 117.039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.28661

PM7_Total_Energy_ev -5031.69445

PM7_Electronic_Energy_ev -46091.3234

PM7_Dipole_Debye 9.02804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 380.96

PM7_COSMO_Volue_cubic_ang 519.54

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 3.3058128099173554

OPENEYE_Name ~{N}-[4-[(2~{R})-2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)nc(c(n2)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O)C

Canonical_SMILES O[C@H](CN(Cc1nc2ccccc2nc1C)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3

InChI_3D 1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,7,8,19,18,20,13,11,21,12,9,10,14,22,23,24,25,28,26,27,29,30/E:(8,9)(10,11)(27,28)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s13;;;s14;;;s19s20;s9d13;s10d14;s11;s16s18s19;;;s21;s12s20;s17s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;11.281,-.5096,0;10.4133,-2.012,0;10.4105,-.0069,0;9.5429,-1.5093,0;1.7358,0,0;1.7371,-1.0057,0;11.278,-1.5096,0;9.537,-.5042,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;5.2066,-3.0037,0;13.8761,-1.0099,0;4.3408,-1.5036,0;6.0728,-1.5038,0;7.805,-.504,0;6.9389,-1.0039,0;2.6012,.5067,0;2.6038,-1.5046,0;12.1439,-2.0097,0;5.2067,-2.0037,0;13.5099,-2.3759,0;12.5101,-.6437,0;6.439,-.1378,0;8.6711,-.0041,0;13.01,-1.5098,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;11.7144,-.2603,0;10.414,-2.512,0;10.4121,.4931,0;9.1105,-1.7606,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7526,0;5.7066,-3.0038,0;4.7066,-3.0036,0;5.2066,-3.5037,0;13.6262,-.5769,0;14.1261,-1.443,0;14.3092,-.76,0;4.5908,-1.0706,0;4.0907,-1.9366,0;6.3228,-1.9368,0;5.8229,-1.0708,0;7.555,-.071,0;8.0549,-.937,0;7.1889,-1.4369,0;12.1439,-2.5097,0;5.939,-.1378,0;

Duplicates CHEMBL111513_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p0.sdf

Formula	C₂₁H₂₆N₄O₄S
MW	430.52
InChIKey	XQIWOORCQIUOJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.3352
PSA	113.03
MR	117.039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.28661
PM7_Total_Energy_ev	-5031.69445
PM7_Electronic_Energy_ev	-46091.3234
PM7_Dipole_Debye	9.02804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	380.96
PM7_COSMO_Volue_cubic_ang	519.54
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	3.3058128099173554
OPENEYE_Name	~{N}-[4-[(2~{R})-2-hydroxy-3-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]propoxy]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)nc(c(n2)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O)C
Canonical_SMILES	O[C@H](CN(Cc1nc2ccccc2nc1C)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3
InChI_3D	1S/C21H26N4O4S/c1-15-21(23-20-7-5-4-6-19(20)22-15)13-25(2)12-17(26)14-29-18-10-8-16(9-11-18)24-30(3,27)28/h4-11,17,24,26H,12-14H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,7,8,19,18,20,13,11,21,12,9,10,14,22,23,24,25,28,26,27,29,30/E:(8,9)(10,11)(27,28)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s13;;;s14;;;s19s20;s9d13;s10d14;s11;s16s18s19;;;s21;s12s20;s17s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;11.281,-.5096,0;10.4133,-2.012,0;10.4105,-.0069,0;9.5429,-1.5093,0;1.7358,0,0;1.7371,-1.0057,0;11.278,-1.5096,0;9.537,-.5042,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;5.2066,-3.0037,0;13.8761,-1.0099,0;4.3408,-1.5036,0;6.0728,-1.5038,0;7.805,-.504,0;6.9389,-1.0039,0;2.6012,.5067,0;2.6038,-1.5046,0;12.1439,-2.0097,0;5.2067,-2.0037,0;13.5099,-2.3759,0;12.5101,-.6437,0;6.439,-.1378,0;8.6711,-.0041,0;13.01,-1.5098,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;11.7144,-.2603,0;10.414,-2.512,0;10.4121,.4931,0;9.1105,-1.7606,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7526,0;5.7066,-3.0038,0;4.7066,-3.0036,0;5.2066,-3.5037,0;13.6262,-.5769,0;14.1261,-1.443,0;14.3092,-.76,0;4.5908,-1.0706,0;4.0907,-1.9366,0;6.3228,-1.9368,0;5.8229,-1.0708,0;7.555,-.071,0;8.0549,-.937,0;7.1889,-1.4369,0;12.1439,-2.5097,0;5.939,-.1378,0;
Duplicates	CHEMBL111513_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111513_s0_p0.sdf