CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107261_p7 (7738)

Formula C₂₀H₂₈N₅O₃

MW 386.47

InChIKey YYVWDYZJHRQZNR-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 1.68

logP 2.2798

PSA 97.76

MR 117.947

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.89256

PM7_Total_Energy_ev -4645.34904

PM7_Electronic_Energy_ev -42993.28991

PM7_Dipole_Debye 5.77308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.336

PM7_LUMO_Energy_ev -4.423

PM7_COSMO_Area_square_ang 356.25

PM7_COSMO_Volue_cubic_ang 474.43

PM7_Electron_Affinity_ev 4.423

PM7_Ionization_Energy_ev 11.336

PM7_Energy_Gap_ev 6.913

PM7_Global_Hardness_ev 3.4565

PM7_Global_Softness_ev 0.28930999566035004

PM7_Chemical_Potential_ev -7.8795

PM7_Electronigativity_ev 7.8795

PM7_Back_Donation_Energy_ev -0.864125

PM7_Electrophilicity_ev 8.981125452046868

OPENEYE_Name 1-cyclohexyl-1-methyl-3-[2-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]ethyl]urea

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCNC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCNC(=O)N(C1CCCCC1)C

InChI 1/C20H27N5O3/c1-24(15-5-3-2-4-6-15)20(27)21-9-10-28-16-7-8-17-14(11-16)12-25-13-18(26)23-19(25)22-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,27)(H,22,23,26)/p+1/fC20H28N5O3/h21-23H/q+1

InChI_3D 1S/C20H28N5O3/c1-24(15-5-3-2-4-6-15)20(27)21-9-10-28-16-7-8-17-14(11-16)12-25-13-18(26)23-19(25)22-17/h7-8,11,15,22H,2-6,9-10,12-13H2,1H3,(H,21,27)(H,23,26)

AuxInfo 1/1/N:18,12,13,14,15,16,2,1,19,20,3,10,11,4,17,6,5,7,8,9,24,21,22,25,23,26,27,28/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;;s19;s5d8;s7s8;s8s10s11;s9s19;s9s17s18;d7;d9;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;s24;s21;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3287,.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.4007,2.7498,0;-6.4152,2.5799,0;-8.045,1.985,0;-6.0705,1.6357,0;-7.7003,1.0407,0;-6.7113,.8613,0;-5.1903,-1.0093,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-3.4612,-.0043,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3316,1.4932,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-7.8337,2.9998,0;-7.2305,3.22,0;-6.4166,3.0799,0;-5.9229,2.6677,0;-8.478,1.735,0;-8.366,2.3684,0;-5.6382,1.8869,0;-5.7472,1.2542,0;-7.7018,.5407,0;-8.1928,.9544,0;-6.8828,.3916,0;-5.6903,-1.0108,0;-4.6903,-1.0079,0;-5.1889,-1.5093,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-3.4597,-.5043,0;2.6029,-.9989,0;

Duplicates CHEMBL107261_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107261_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107261_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107261_p7.sdf

Formula	C₂₀H₂₈N₅O₃
MW	386.47
InChIKey	YYVWDYZJHRQZNR-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	1.68
logP	2.2798
PSA	97.76
MR	117.947
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.89256
PM7_Total_Energy_ev	-4645.34904
PM7_Electronic_Energy_ev	-42993.28991
PM7_Dipole_Debye	5.77308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.336
PM7_LUMO_Energy_ev	-4.423
PM7_COSMO_Area_square_ang	356.25
PM7_COSMO_Volue_cubic_ang	474.43
PM7_Electron_Affinity_ev	4.423
PM7_Ionization_Energy_ev	11.336
PM7_Energy_Gap_ev	6.913
PM7_Global_Hardness_ev	3.4565
PM7_Global_Softness_ev	0.28930999566035004
PM7_Chemical_Potential_ev	-7.8795
PM7_Electronigativity_ev	7.8795
PM7_Back_Donation_Energy_ev	-0.864125
PM7_Electrophilicity_ev	8.981125452046868
OPENEYE_Name	1-cyclohexyl-1-methyl-3-[2-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]ethyl]urea
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCNC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCNC(=O)N(C1CCCCC1)C
InChI	1/C20H27N5O3/c1-24(15-5-3-2-4-6-15)20(27)21-9-10-28-16-7-8-17-14(11-16)12-25-13-18(26)23-19(25)22-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,27)(H,22,23,26)/p+1/fC20H28N5O3/h21-23H/q+1
InChI_3D	1S/C20H28N5O3/c1-24(15-5-3-2-4-6-15)20(27)21-9-10-28-16-7-8-17-14(11-16)12-25-13-18(26)23-19(25)22-17/h7-8,11,15,22H,2-6,9-10,12-13H2,1H3,(H,21,27)(H,23,26)
AuxInfo	1/1/N:18,12,13,14,15,16,2,1,19,20,3,10,11,4,17,6,5,7,8,9,24,21,22,25,23,26,27,28/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;;s19;s5d8;s7s8;s8s10s11;s9s19;s9s17s18;d7;d9;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;s24;s21;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3287,.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.4007,2.7498,0;-6.4152,2.5799,0;-8.045,1.985,0;-6.0705,1.6357,0;-7.7003,1.0407,0;-6.7113,.8613,0;-5.1903,-1.0093,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-3.4612,-.0043,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3316,1.4932,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-7.8337,2.9998,0;-7.2305,3.22,0;-6.4166,3.0799,0;-5.9229,2.6677,0;-8.478,1.735,0;-8.366,2.3684,0;-5.6382,1.8869,0;-5.7472,1.2542,0;-7.7018,.5407,0;-8.1928,.9544,0;-6.8828,.3916,0;-5.6903,-1.0108,0;-4.6903,-1.0079,0;-5.1889,-1.5093,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-3.4597,-.5043,0;2.6029,-.9989,0;
Duplicates	CHEMBL107261_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107261_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107261_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107261_p7.sdf