CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107035_p0_t1 (7469)

Formula C₂₀H₂₇N₅O₃

MW 385.47

InChIKey PRAJWFNLPVTDJF-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.7648

PSA 92.25

MR 110.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.48411

PM7_Total_Energy_ev -4636.70573

PM7_Electronic_Energy_ev -36546.19536

PM7_Dipole_Debye 11.03131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 413.52

PM7_COSMO_Volue_cubic_ang 458.41

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.854320987654321

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-4,9-dihydro-1~{H}-[1,2,4]triazolo[5,1-b]quinazolin-7-yl)oxy]butanamide

SMILES c1cc(cc2c1Nc3nc(=O)[nH]n3C2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)Cn1c(N2)nc(=O)[nH]1

InChI 1/C20H27N5O3/c1-24(15-6-3-2-4-7-15)18(26)8-5-11-28-16-9-10-17-14(12-16)13-25-19(21-17)22-20(27)23-25/h9-10,12,15H,2-8,11,13H2,1H3,(H2,21,22,23,27)/f/h21,23H

InChI_3D 1S/C20H27N5O3/c1-24(15-6-3-2-4-7-15)18(26)8-5-11-28-16-9-10-17-14(12-16)13-25-19(21-17)22-20(27)23-25/h9-10,12,15H,2-8,11,13H2,1H3,(H2,21,22,23,27)

AuxInfo 1/1/N:17,11,12,13,19,14,15,18,2,1,20,3,10,4,16,6,5,9,7,8,22,21,23,25,24,27,26,28/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s14s15;;s9;s18;s19;d7s8;s5s7;s8;s7s10s23;s9s16s17;d8;d9;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-4.3258,-.5068,0;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;4.4307,-.3142,0;2.6037,-.4989,0;4.4313,1.3165,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;2.6029,-.9989,0;4.586,1.792,0;

Duplicates CHEMBL107035_p0_t1;CHEMBL107035_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p0_t1.sdf

Formula	C₂₀H₂₇N₅O₃
MW	385.47
InChIKey	PRAJWFNLPVTDJF-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.7648
PSA	92.25
MR	110.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.48411
PM7_Total_Energy_ev	-4636.70573
PM7_Electronic_Energy_ev	-36546.19536
PM7_Dipole_Debye	11.03131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	413.52
PM7_COSMO_Volue_cubic_ang	458.41
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.854320987654321
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-4,9-dihydro-1~{H}-[1,2,4]triazolo[5,1-b]quinazolin-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1Nc3nc(=O)[nH]n3C2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)Cn1c(N2)nc(=O)[nH]1
InChI	1/C20H27N5O3/c1-24(15-6-3-2-4-7-15)18(26)8-5-11-28-16-9-10-17-14(12-16)13-25-19(21-17)22-20(27)23-25/h9-10,12,15H,2-8,11,13H2,1H3,(H2,21,22,23,27)/f/h21,23H
InChI_3D	1S/C20H27N5O3/c1-24(15-6-3-2-4-7-15)18(26)8-5-11-28-16-9-10-17-14(12-16)13-25-19(21-17)22-20(27)23-25/h9-10,12,15H,2-8,11,13H2,1H3,(H2,21,22,23,27)
AuxInfo	1/1/N:17,11,12,13,19,14,15,18,2,1,20,3,10,4,16,6,5,9,7,8,22,21,23,25,24,27,26,28/E:(3,4)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s14s15;;s9;s18;s19;d7s8;s5s7;s8;s7s10s23;s9s16s17;d8;d9;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-4.3258,-.5068,0;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;4.4307,-.3142,0;2.6037,-.4989,0;4.4313,1.3165,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;2.6029,-.9989,0;4.586,1.792,0;
Duplicates	CHEMBL107035_p0_t1;CHEMBL107035_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p0_t1.sdf