CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109062_p0 (9712)

Formula C₂₆H₃₈N₄O₄

MW 470.61

InChIKey KXBLIFFKOYGUQC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.1948

PSA 94.47

MR 143.798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.20112

PM7_Total_Energy_ev -5633.15003

PM7_Electronic_Energy_ev -53721.49378

PM7_Dipole_Debye 5.40066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 483.83

PM7_COSMO_Volue_cubic_ang 599.33

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.266142438563327

OPENEYE_Name ~{N}-cyclohexyl-~{N}-(6-hydroxyhexyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCCCCO

Canonical_SMILES OCCCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C1CCCCC1

InChI 1/C26H38N4O4/c31-15-7-2-1-6-14-30(21-9-4-3-5-10-21)25(33)11-8-16-34-22-12-13-23-20(17-22)18-29-19-24(32)28-26(29)27-23/h12-13,17,21,31H,1-11,14-16,18-19H2,(H,27,28,32)/f/h28H

InChI_3D 1S/C26H38N4O4/c31-15-7-2-1-6-14-30(21-9-4-3-5-10-21)25(33)11-8-16-34-22-12-13-23-20(17-22)18-29-19-24(32)28-26(29)27-23/h12-13,17,21,31H,1-11,14-16,18-19H2,(H,27,28,32)

AuxInfo 1/1/N:20,21,12,13,14,22,23,19,15,16,18,2,1,24,26,25,3,10,11,4,17,6,5,7,9,8,27,28,29,30,33,31,32,34/E:(4,5)(9,10)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s21;s22;s19;s23;s5d8;s7s8;s8s10s11;s9s17s24;d7;d9;s26;s6s25;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s33;/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;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.1155,-4.2659,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-2.8048,-2.3774,0;-3.4612,-.0043,0;-2.5966,.4982,0;-6.9166,-3.0143,0;-7.7812,-3.5168,0;-6.052,-2.5118,0;-8.6458,-4.0193,0;-5.1875,-2.0093,0;-1.732,1.0007,0;-9.5103,-4.5218,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-10.3749,-5.0243,0;-.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;-1.6825,-4.516,0;-2.2856,-4.7361,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-2.6333,-1.9078,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-7.1679,-2.582,0;-6.6653,-3.4466,0;-7.5299,-3.9491,0;-8.0324,-3.0845,0;-6.3033,-2.0795,0;-5.8008,-2.9441,0;-8.3945,-4.4516,0;-8.897,-3.587,0;-5.4387,-1.577,0;-4.9362,-2.4416,0;-1.9833,1.433,0;-1.4808,.5684,0;-9.2591,-4.9541,0;-9.7616,-4.0895,0;4.585,-.7898,0;-10.3735,-5.5243,0;

Duplicates CHEMBL109062_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109062_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109062_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109062_p0.sdf

Formula	C₂₆H₃₈N₄O₄
MW	470.61
InChIKey	KXBLIFFKOYGUQC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.1948
PSA	94.47
MR	143.798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.20112
PM7_Total_Energy_ev	-5633.15003
PM7_Electronic_Energy_ev	-53721.49378
PM7_Dipole_Debye	5.40066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	483.83
PM7_COSMO_Volue_cubic_ang	599.33
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.266142438563327
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(6-hydroxyhexyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCCCCO
Canonical_SMILES	OCCCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C1CCCCC1
InChI	1/C26H38N4O4/c31-15-7-2-1-6-14-30(21-9-4-3-5-10-21)25(33)11-8-16-34-22-12-13-23-20(17-22)18-29-19-24(32)28-26(29)27-23/h12-13,17,21,31H,1-11,14-16,18-19H2,(H,27,28,32)/f/h28H
InChI_3D	1S/C26H38N4O4/c31-15-7-2-1-6-14-30(21-9-4-3-5-10-21)25(33)11-8-16-34-22-12-13-23-20(17-22)18-29-19-24(32)28-26(29)27-23/h12-13,17,21,31H,1-11,14-16,18-19H2,(H,27,28,32)
AuxInfo	1/1/N:20,21,12,13,14,22,23,19,15,16,18,2,1,24,26,25,3,10,11,4,17,6,5,7,9,8,27,28,29,30,33,31,32,34/E:(4,5)(9,10)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s21;s22;s19;s23;s5d8;s7s8;s8s10s11;s9s17s24;d7;d9;s26;s6s25;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s33;/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;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.1155,-4.2659,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-2.8048,-2.3774,0;-3.4612,-.0043,0;-2.5966,.4982,0;-6.9166,-3.0143,0;-7.7812,-3.5168,0;-6.052,-2.5118,0;-8.6458,-4.0193,0;-5.1875,-2.0093,0;-1.732,1.0007,0;-9.5103,-4.5218,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-10.3749,-5.0243,0;-.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;-1.6825,-4.516,0;-2.2856,-4.7361,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-2.6333,-1.9078,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-7.1679,-2.582,0;-6.6653,-3.4466,0;-7.5299,-3.9491,0;-8.0324,-3.0845,0;-6.3033,-2.0795,0;-5.8008,-2.9441,0;-8.3945,-4.4516,0;-8.897,-3.587,0;-5.4387,-1.577,0;-4.9362,-2.4416,0;-1.9833,1.433,0;-1.4808,.5684,0;-9.2591,-4.9541,0;-9.7616,-4.0895,0;4.585,-.7898,0;-10.3735,-5.5243,0;
Duplicates	CHEMBL109062_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109062_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109062_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109062_p0.sdf