CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189143_p7 (103394)

Formula C₂₄H₃₃N₆O₃

MW 453.56

InChIKey BEAXWKCHSPVXQB-SDTPQLTQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.1949

PSA 97.55

MR 137.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.59176

PM7_Total_Energy_ev -5388.66183

PM7_Electronic_Energy_ev -50195.14842

PM7_Dipole_Debye 18.14601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 472.15

PM7_COSMO_Volue_cubic_ang 558.6

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -7.3235

PM7_Electronigativity_ev 7.3235

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 7.9421963941951725

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

SMILES c1cc(c(cc1C(=O)C[NH+]2CCN(CC2)C)c3nc4c(c(=O)[nH]3)n(nc4CCC)C)OCC

Canonical_SMILES CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)C[NH+]1CCN(CC1)C)C

InChI 1/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/p+1/fC24H33N6O3/h26,30H/q+1

InChI_3D 1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/p+1

AuxInfo 1/1/N:17,18,20,19,23,24,21,1,2,13,14,15,16,3,22,5,4,9,12,7,6,8,10,11,26,28,25,29,27,30,32,31,33/E:(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;;s2d4;d6;s6;s4;s8;s5;;;s13;s14;;;;;s9;s12;s17s21;s18;d9;s6d10;s8s19s25;s10s11;s13s14s20;s15s16s22;d11;d12;s7s24;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s30;/rC:-3.4729,-3.0122,0;-2.6031,-3.5161,0;-2.6031,-1.511,0;-1.7333,-2.0149,0;-3.4684,-2.0122,0;.868,-1.515,0;-1.7289,-3.02,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-4.3337,-1.5108,0;-8.0525,-1.7606,0;-8.3597,-3.468,0;-7.0633,-1.9386,0;-7.3705,-3.646,0;4.0369,-2.1594,0;-.8668,-5.5214,0;2.1349,.7541,0;-9.68,-2.3491,0;2.1348,-2.7774,0;-5.2005,-2.0095,0;3.0858,-2.4684,0;-.8652,-4.5214,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-8.6958,-2.5262,0;-6.7174,-2.8821,0;0,1,0;-4.3321,-.5108,0;-.8637,-3.5214,0;-3.9067,-3.2609,0;-2.6054,-4.0161,0;-2.603,-1.011,0;-8.4851,-1.5099,0;-7.8803,-1.2912,0;-8.3619,-3.968,0;-8.8525,-3.5522,0;-7.0625,-1.4386,0;-6.5709,-1.8516,0;-6.9393,-3.8991,0;-7.544,-4.1149,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-1.3668,-5.5206,0;-.3668,-5.5222,0;-.8676,-6.0214,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-9.7686,-2.8412,0;-9.5915,-1.857,0;-10.1721,-2.2606,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-4.9512,-2.4429,0;-5.4498,-1.5761,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.3652,-4.5222,0;-1.3652,-4.5206,0;-1.3017,-.2592,0;-6.3981,-3.2669,0;

Duplicates ChEBI189143_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p7.sdf

Formula	C₂₄H₃₃N₆O₃
MW	453.56
InChIKey	BEAXWKCHSPVXQB-SDTPQLTQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.1949
PSA	97.55
MR	137.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.59176
PM7_Total_Energy_ev	-5388.66183
PM7_Electronic_Energy_ev	-50195.14842
PM7_Dipole_Debye	18.14601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	472.15
PM7_COSMO_Volue_cubic_ang	558.6
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-7.3235
PM7_Electronigativity_ev	7.3235
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	7.9421963941951725
OPENEYE_Name	5-[2-ethoxy-5-[2-(4-methylpiperazin-1-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-7-one
SMILES	c1cc(c(cc1C(=O)C[NH+]2CCN(CC2)C)c3nc4c(c(=O)[nH]3)n(nc4CCC)C)OCC
Canonical_SMILES	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)C[NH+]1CCN(CC1)C)C
InChI	1/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/p+1/fC24H33N6O3/h26,30H/q+1
InChI_3D	1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/p+1
AuxInfo	1/1/N:17,18,20,19,23,24,21,1,2,13,14,15,16,3,22,5,4,9,12,7,6,8,10,11,26,28,25,29,27,30,32,31,33/E:(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;;s2d4;d6;s6;s4;s8;s5;;;s13;s14;;;;;s9;s12;s17s21;s18;d9;s6d10;s8s19s25;s10s11;s13s14s20;s15s16s22;d11;d12;s7s24;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s30;/rC:-3.4729,-3.0122,0;-2.6031,-3.5161,0;-2.6031,-1.511,0;-1.7333,-2.0149,0;-3.4684,-2.0122,0;.868,-1.515,0;-1.7289,-3.02,0;.868,-.5079,0;1.8258,-1.8263,0;-.868,-1.5137,0;;-4.3337,-1.5108,0;-8.0525,-1.7606,0;-8.3597,-3.468,0;-7.0633,-1.9386,0;-7.3705,-3.646,0;4.0369,-2.1594,0;-.8668,-5.5214,0;2.1349,.7541,0;-9.68,-2.3491,0;2.1348,-2.7774,0;-5.2005,-2.0095,0;3.0858,-2.4684,0;-.8652,-4.5214,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-8.6958,-2.5262,0;-6.7174,-2.8821,0;0,1,0;-4.3321,-.5108,0;-.8637,-3.5214,0;-3.9067,-3.2609,0;-2.6054,-4.0161,0;-2.603,-1.011,0;-8.4851,-1.5099,0;-7.8803,-1.2912,0;-8.3619,-3.968,0;-8.8525,-3.5522,0;-7.0625,-1.4386,0;-6.5709,-1.8516,0;-6.9393,-3.8991,0;-7.544,-4.1149,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-1.3668,-5.5206,0;-.3668,-5.5222,0;-.8676,-6.0214,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-9.7686,-2.8412,0;-9.5915,-1.857,0;-10.1721,-2.2606,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-4.9512,-2.4429,0;-5.4498,-1.5761,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-.3652,-4.5222,0;-1.3652,-4.5206,0;-1.3017,-.2592,0;-6.3981,-3.2669,0;
Duplicates	ChEBI189143_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189143_p7.sdf