CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107035_p7_t0 (7470)

Formula C₂₀H₂₈N₅O₃

MW 386.47

InChIKey PRAJWFNLPVTDJF-BKKDAJFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 1.6985

PSA 106.97

MR 110.208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.45718

PM7_Total_Energy_ev -4644.00231

PM7_Electronic_Energy_ev -36681.47797

PM7_Dipole_Debye 21.56636

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.684

PM7_LUMO_Energy_ev -5.21

PM7_COSMO_Area_square_ang 416.75

PM7_COSMO_Volue_cubic_ang 460.37

PM7_Electron_Affinity_ev 5.21

PM7_Ionization_Energy_ev 10.684

PM7_Energy_Gap_ev 5.474

PM7_Global_Hardness_ev 2.737

PM7_Global_Softness_ev 0.36536353671903543

PM7_Chemical_Potential_ev -7.947

PM7_Electronigativity_ev 7.947

PM7_Back_Donation_Energy_ev -0.68425

PM7_Electrophilicity_ev 11.537232188527584

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,9-dihydro-1~{H}-[1,2,4]triazolo[5,1-b]quinazolin-4-ium-7-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)NN3C2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)Cn1c(=[NH]2)[nH]c(=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)/p+1/fC20H28N5O3/h21-23H/q+1

InChI_3D 1S/C20H28N5O3/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/h9-10,12,15,21H,2-8,11,13H2,1H3,(H2,22,23,27)

AuxInfo 1/1/N:17,11,12,13,19,14,15,18,2,1,20,3,10,4,16,6,5,9,7,8,21,22,23,25,24,27,26,28/E:(3,4)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s14s15;;s9;s18;s19;s5d7;s7s8;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;s21;/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;2.6037,-.4989,0;4.4307,-.3142,0;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;4.585,-.7898,0;4.586,1.792,0;2.6029,-.9989,0;

Duplicates CHEMBL107035_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p7_t0.sdf

Formula	C₂₀H₂₈N₅O₃
MW	386.47
InChIKey	PRAJWFNLPVTDJF-BKKDAJFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	1.6985
PSA	106.97
MR	110.208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.45718
PM7_Total_Energy_ev	-4644.00231
PM7_Electronic_Energy_ev	-36681.47797
PM7_Dipole_Debye	21.56636
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.684
PM7_LUMO_Energy_ev	-5.21
PM7_COSMO_Area_square_ang	416.75
PM7_COSMO_Volue_cubic_ang	460.37
PM7_Electron_Affinity_ev	5.21
PM7_Ionization_Energy_ev	10.684
PM7_Energy_Gap_ev	5.474
PM7_Global_Hardness_ev	2.737
PM7_Global_Softness_ev	0.36536353671903543
PM7_Chemical_Potential_ev	-7.947
PM7_Electronigativity_ev	7.947
PM7_Back_Donation_Energy_ev	-0.68425
PM7_Electrophilicity_ev	11.537232188527584
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,9-dihydro-1~{H}-[1,2,4]triazolo[5,1-b]quinazolin-4-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)NN3C2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)Cn1c(=[NH]2)[nH]c(=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)/p+1/fC20H28N5O3/h21-23H/q+1
InChI_3D	1S/C20H28N5O3/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/h9-10,12,15,21H,2-8,11,13H2,1H3,(H2,22,23,27)
AuxInfo	1/1/N:17,11,12,13,19,14,15,18,2,1,20,3,10,4,16,6,5,9,7,8,21,22,23,25,24,27,26,28/E:(3,4)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s14s15;;s9;s18;s19;s5d7;s7s8;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;s21;/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;2.6037,-.4989,0;4.4307,-.3142,0;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;4.585,-.7898,0;4.586,1.792,0;2.6029,-.9989,0;
Duplicates	CHEMBL107035_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107035_p7_t0.sdf