CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192614_p7 (106170)

Formula C₂₃H₃₃N₆O₄S

MW 489.61

InChIKey MJEXYQIZUOHDGY-XBWWVQFKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.1718

PSA 123

MR 140.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.01801

PM7_Total_Energy_ev -5738.16

PM7_Electronic_Energy_ev -55926.9721

PM7_Dipole_Debye 19.97243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.755

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 471.43

PM7_COSMO_Volue_cubic_ang 581.06

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 10.755

PM7_Energy_Gap_ev 6.844

PM7_Global_Hardness_ev 3.422

PM7_Global_Softness_ev 0.29222676797194624

PM7_Chemical_Potential_ev -7.333

PM7_Electronigativity_ev 7.333

PM7_Back_Donation_Energy_ev -0.8555

PM7_Electrophilicity_ev 7.85693877849211

OPENEYE_Name 5-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one

SMILES c1cc(cc(c1OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C)S(=O)(=O)N4CC[NH+](CC4)CC

Canonical_SMILES CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)S(=O)(=O)N1CC[NH+](CC1)CC

InChI 1/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)/p+1/fC23H33N6O4S/h25,28H/q+1

InChI_3D 1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)/p+1

AuxInfo 1/1/N:16,17,18,19,21,22,23,20,2,1,12,13,14,15,3,7,4,9,6,5,8,10,11,25,27,24,26,28,29,30,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s2d3;d5;s5;s4;s8;;;s12;s13;;;;;s9;s16s20;s17;s18;d9;s5d10;s8s19s24;s10s11;s12s13s22;s14s15;d11;;;s6s23;s7s29d31d32;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:-3.4683,-2.0148,0;-3.4684,-3.02,0;-1.7334,-3.0201,0;-1.7333,-2.0149,0;.868,-1.515,0;-2.6008,-1.5174,0;-2.6009,-3.5278,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-3.4685,-7.0304,0;-1.7337,-7.0305,0;-3.4684,-6.0253,0;-1.7336,-6.0254,0;4.0369,-2.1594,0;-4.3729,-9.6411,0;-2.9667,.8487,0;2.1349,.7541,0;2.1348,-2.7774,0;3.0858,-2.4684,0;-3.7286,-8.8763,0;-3.4668,-.0173,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-2.6011,-7.538,0;-2.601,-5.5278,0;0,1,0;-3.6009,-4.5277,0;-1.6009,-4.5278,0;-2.6008,-.5174,0;-2.6009,-4.5278,0;-3.901,-1.7642,0;-3.9021,-3.2687,0;-1.2996,-3.2689,0;-3.9607,-6.9426,0;-3.6413,-7.4996,0;-1.5609,-7.4997,0;-1.2414,-6.9428,0;-3.6385,-5.5552,0;-3.9609,-6.1117,0;-1.2411,-6.1118,0;-1.5635,-5.5553,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-4.7553,-9.3189,0;-3.9905,-9.9632,0;-4.6951,-10.0235,0;-3.3997,1.0987,0;-2.5337,.5987,0;-2.7167,1.2817,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;2.2893,-3.2529,0;1.6592,-2.9319,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-3.3462,-9.1985,0;-4.111,-8.5542,0;-3.8998,.2327,0;-3.7168,-.4503,0;-1.3017,-.2592,0;-2.279,-7.9204,0;

Duplicates ChEBI192614_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192614_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192614_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192614_p7.sdf

Formula	C₂₃H₃₃N₆O₄S
MW	489.61
InChIKey	MJEXYQIZUOHDGY-XBWWVQFKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.1718
PSA	123
MR	140.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.01801
PM7_Total_Energy_ev	-5738.16
PM7_Electronic_Energy_ev	-55926.9721
PM7_Dipole_Debye	19.97243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.755
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	471.43
PM7_COSMO_Volue_cubic_ang	581.06
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	10.755
PM7_Energy_Gap_ev	6.844
PM7_Global_Hardness_ev	3.422
PM7_Global_Softness_ev	0.29222676797194624
PM7_Chemical_Potential_ev	-7.333
PM7_Electronigativity_ev	7.333
PM7_Back_Donation_Energy_ev	-0.8555
PM7_Electrophilicity_ev	7.85693877849211
OPENEYE_Name	5-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(cc(c1OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C)S(=O)(=O)N4CC[NH+](CC4)CC
Canonical_SMILES	CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)S(=O)(=O)N1CC[NH+](CC1)CC
InChI	1/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)/p+1/fC23H33N6O4S/h25,28H/q+1
InChI_3D	1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)/p+1
AuxInfo	1/1/N:16,17,18,19,21,22,23,20,2,1,12,13,14,15,3,7,4,9,6,5,8,10,11,25,27,24,26,28,29,30,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s2d3;d5;s5;s4;s8;;;s12;s13;;;;;s9;s16s20;s17;s18;d9;s5d10;s8s19s24;s10s11;s12s13s22;s14s15;d11;;;s6s23;s7s29d31d32;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:-3.4683,-2.0148,0;-3.4684,-3.02,0;-1.7334,-3.0201,0;-1.7333,-2.0149,0;.868,-1.515,0;-2.6008,-1.5174,0;-2.6009,-3.5278,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-3.4685,-7.0304,0;-1.7337,-7.0305,0;-3.4684,-6.0253,0;-1.7336,-6.0254,0;4.0369,-2.1594,0;-4.3729,-9.6411,0;-2.9667,.8487,0;2.1349,.7541,0;2.1348,-2.7774,0;3.0858,-2.4684,0;-3.7286,-8.8763,0;-3.4668,-.0173,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-2.6011,-7.538,0;-2.601,-5.5278,0;0,1,0;-3.6009,-4.5277,0;-1.6009,-4.5278,0;-2.6008,-.5174,0;-2.6009,-4.5278,0;-3.901,-1.7642,0;-3.9021,-3.2687,0;-1.2996,-3.2689,0;-3.9607,-6.9426,0;-3.6413,-7.4996,0;-1.5609,-7.4997,0;-1.2414,-6.9428,0;-3.6385,-5.5552,0;-3.9609,-6.1117,0;-1.2411,-6.1118,0;-1.5635,-5.5553,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-4.7553,-9.3189,0;-3.9905,-9.9632,0;-4.6951,-10.0235,0;-3.3997,1.0987,0;-2.5337,.5987,0;-2.7167,1.2817,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;2.2893,-3.2529,0;1.6592,-2.9319,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-3.3462,-9.1985,0;-4.111,-8.5542,0;-3.8998,.2327,0;-3.7168,-.4503,0;-1.3017,-.2592,0;-2.279,-7.9204,0;
Duplicates	ChEBI192614_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192614_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192614_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192614_p7.sdf