CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195507_p0 (2538232)

Formula C₂₇H₃₉N₇O₄

MW 525.65

InChIKey JKBRFJJGVJAUKB-KTIFOPKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.63

logP 2.727

PSA 161.27

MR 146.065

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.55765

PM7_Total_Energy_ev -6327.0673

PM7_Electronic_Energy_ev -68814.89074

PM7_Dipole_Debye 6.46489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 466.01

PM7_COSMO_Volue_cubic_ang 651.22

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.3843920231145

OPENEYE_Name 1-[3-[[(1~{R},2~{R},3~{R},4~{R})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4-trihydroxy-cyclopentyl]methyl-methyl-amino]propyl]-3-(4-~{tert}-butylphenyl)urea

SMILES c1cc(ccc1C(C)(C)C)NC(=O)NCCCN(C)CC2CC(C(C2O)O)(c3ccc4n3ncnc4N)O

Canonical_SMILES CN(C[C@H]1C[C@@]([C@@H]([C@@H]1O)O)(O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C

InChI 1/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/f/h29,32H,28H2

InChI_3D 1S/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/t17-,22-,23-,27-/m1/s1

AuxInfo 1/1/N:19,20,21,22,24,1,2,3,4,5,6,25,26,14,23,11,15,7,8,9,10,16,17,12,13,27,18,31,33,29,28,32,34,30,36,37,35,38/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s14;s15;s16;s10s14s17;;;;;s15;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s16;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;s36;s37;s38;/rC:11.8115,-8.369,0;10.2271,-9.076,0;11.4018,-7.4511,0;9.8174,-8.1581,0;2.6938,1.3168,0;3.2858,.5022,0;11.222,-9.1768,0;10.4028,-7.341,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;9.0006,-6.3241,0;3.9155,-.8551,0;4.5851,-1.5998,0;4.0857,-2.468,0;3.1032,-2.2589,0;3.0028,-1.2637,0;11.022,-11.1825,0;12.8484,-10.3674,0;12.3427,-11.6881,0;7.7245,-2.8068,0;6.0018,-2.6272,0;6.6039,-5.2035,0;7.5985,-5.3072,0;6.7076,-4.2089,0;11.9352,-10.7749,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;9.9952,-6.4278,0;8.5931,-5.4109,0;6.8113,-3.2143,0;8.4135,-7.1336,0;3.5455,-4.1325,0;1.3533,-2.2539,0;2.0242,-1.4696,0;12.3087,-8.4216,0;9.9341,-9.4812,0;11.6966,-7.0472,0;9.32,-8.1077,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;4.32,-.5611,0;3.6651,-.4224,0;4.9196,-1.2282,0;4.5427,-2.6709,0;3.0502,-2.756,0;10.8182,-10.7259,0;11.2257,-11.6391,0;10.5654,-11.3862,0;13.0521,-10.824,0;12.6446,-9.9108,0;13.305,-10.1637,0;11.8861,-11.8919,0;12.7993,-11.4844,0;12.5464,-12.1447,0;7.9282,-3.2634,0;7.5207,-2.3502,0;8.1811,-2.603,0;5.7082,-3.0319,0;6.2953,-2.2224,0;6.1066,-5.1517,0;6.5521,-5.7008,0;7.5467,-5.8045,0;7.6504,-4.8099,0;7.2049,-4.2607,0;6.2103,-4.157,0;.435,2.7637,0;1.301,2.7637,0;10.2888,-6.023,0;8.8867,-5.0061,0;3.8801,-4.504,0;1.102,-2.6862,0;1.6904,-1.0973,0;

Duplicates CHEMBL5195507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p0.sdf

Formula	C₂₇H₃₉N₇O₄
MW	525.65
InChIKey	JKBRFJJGVJAUKB-KTIFOPKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.63
logP	2.727
PSA	161.27
MR	146.065
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.55765
PM7_Total_Energy_ev	-6327.0673
PM7_Electronic_Energy_ev	-68814.89074
PM7_Dipole_Debye	6.46489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	466.01
PM7_COSMO_Volue_cubic_ang	651.22
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.3843920231145
OPENEYE_Name	1-[3-[[(1~{R},2~{R},3~{R},4~{R})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4-trihydroxy-cyclopentyl]methyl-methyl-amino]propyl]-3-(4-~{tert}-butylphenyl)urea
SMILES	c1cc(ccc1C(C)(C)C)NC(=O)NCCCN(C)CC2CC(C(C2O)O)(c3ccc4n3ncnc4N)O
Canonical_SMILES	CN(C[C@H]1C[C@@]([C@@H]([C@@H]1O)O)(O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C
InChI	1/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/f/h29,32H,28H2
InChI_3D	1S/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/t17-,22-,23-,27-/m1/s1
AuxInfo	1/1/N:19,20,21,22,24,1,2,3,4,5,6,25,26,14,23,11,15,7,8,9,10,16,17,12,13,27,18,31,33,29,28,32,34,30,36,37,35,38/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s14;s15;s16;s10s14s17;;;;;s15;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s16;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;s36;s37;s38;/rC:11.8115,-8.369,0;10.2271,-9.076,0;11.4018,-7.4511,0;9.8174,-8.1581,0;2.6938,1.3168,0;3.2858,.5022,0;11.222,-9.1768,0;10.4028,-7.341,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;9.0006,-6.3241,0;3.9155,-.8551,0;4.5851,-1.5998,0;4.0857,-2.468,0;3.1032,-2.2589,0;3.0028,-1.2637,0;11.022,-11.1825,0;12.8484,-10.3674,0;12.3427,-11.6881,0;7.7245,-2.8068,0;6.0018,-2.6272,0;6.6039,-5.2035,0;7.5985,-5.3072,0;6.7076,-4.2089,0;11.9352,-10.7749,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;9.9952,-6.4278,0;8.5931,-5.4109,0;6.8113,-3.2143,0;8.4135,-7.1336,0;3.5455,-4.1325,0;1.3533,-2.2539,0;2.0242,-1.4696,0;12.3087,-8.4216,0;9.9341,-9.4812,0;11.6966,-7.0472,0;9.32,-8.1077,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;4.32,-.5611,0;3.6651,-.4224,0;4.9196,-1.2282,0;4.5427,-2.6709,0;3.0502,-2.756,0;10.8182,-10.7259,0;11.2257,-11.6391,0;10.5654,-11.3862,0;13.0521,-10.824,0;12.6446,-9.9108,0;13.305,-10.1637,0;11.8861,-11.8919,0;12.7993,-11.4844,0;12.5464,-12.1447,0;7.9282,-3.2634,0;7.5207,-2.3502,0;8.1811,-2.603,0;5.7082,-3.0319,0;6.2953,-2.2224,0;6.1066,-5.1517,0;6.5521,-5.7008,0;7.5467,-5.8045,0;7.6504,-4.8099,0;7.2049,-4.2607,0;6.2103,-4.157,0;.435,2.7637,0;1.301,2.7637,0;10.2888,-6.023,0;8.8867,-5.0061,0;3.8801,-4.504,0;1.102,-2.6862,0;1.6904,-1.0973,0;
Duplicates	CHEMBL5195507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p0.sdf