CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108629_p7 (9248)

Formula C₂₂H₃₁N₄O₂

MW 383.51

InChIKey FIDKQCGAJPGIAR-YNIYUCLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.0399

PSA 76.5

MR 122.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.8351

PM7_Total_Energy_ev -4450.6248

PM7_Electronic_Energy_ev -36409.36131

PM7_Dipole_Debye 24.3562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.543

PM7_LUMO_Energy_ev -4.745

PM7_COSMO_Area_square_ang 427.96

PM7_COSMO_Volue_cubic_ang 477.76

PM7_Electron_Affinity_ev 4.745

PM7_Ionization_Energy_ev 10.543

PM7_Energy_Gap_ev 5.798

PM7_Global_Hardness_ev 2.899

PM7_Global_Softness_ev 0.3449465332873405

PM7_Chemical_Potential_ev -7.644

PM7_Electronigativity_ev 7.644

PM7_Back_Donation_Energy_ev -0.72475

PM7_Electrophilicity_ev 10.077739910313902

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

SMILES c1cc2c(cc1CCCCC(=O)N(C3CCCCC3)C)CN4C(=[NH+]2)NC(=O)C4

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

InChI 1/C22H30N4O2/c1-25(18-8-3-2-4-9-18)21(28)10-6-5-7-16-11-12-19-17(13-16)14-26-15-20(27)24-22(26)23-19/h11-13,18H,2-10,14-15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O2/h23-24H/q+1

InChI_3D 1S/C22H31N4O2/c1-25(18-8-3-2-4-9-18)21(28)10-6-5-7-16-11-12-19-17(13-16)14-26-15-20(27)24-22(26)23-19/h11-13,18,23H,2-10,14-15H2,1H3,(H,24,27)

AuxInfo 1/1/N:18,12,13,14,21,22,19,15,16,20,1,2,3,10,11,5,4,17,6,7,9,8,23,24,26,25,27,28/E:(3,4)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s5;s9;s19;s20s21;s6d8;s7s8;s8s10s11;s9s17s18;d7;d9;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;s21;s21;s22;s22;s24;s23;/rC:;.8679,-.4978,0;.8679,1.5135,0;1.7357,1.0057,0;0,1.0057,0;1.7371,0,0;5.0234,.501,0;3.4722,-.0024,0;-4.3373,3.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8364,5.0051,0;-7.1921,4.2402,0;-7.5017,5.9474,0;-6.2031,4.4196,0;-6.5126,6.1268,0;-5.8583,5.3638,0;-3.4757,4.9957,0;-.8675,1.5032,0;-3.4699,2.9957,0;-1.7349,2.0007,0;-2.6024,2.4982,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3402,4.4932,0;6.0234,.5007,0;-5.2019,2.9907,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-8.2709,5.2525,0;-8.1563,4.6208,0;-7.6244,3.989,0;-7.0193,3.7711,0;-7.5046,6.4474,0;-7.9947,6.0309,0;-6.2016,3.9196,0;-5.7106,4.3332,0;-6.0818,6.3806,0;-6.6869,6.5954,0;-5.5395,5.749,0;-3.7269,5.4279,0;-3.2244,4.5634,0;-3.0434,5.2469,0;-.6187,1.9369,0;-1.1162,1.0695,0;-3.7186,2.5619,0;-3.2211,3.4294,0;-1.4862,2.4344,0;-1.9837,1.567,0;-2.8512,2.0644,0;-2.3537,2.9319,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL108629_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108629_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108629_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108629_p7.sdf

Formula	C₂₂H₃₁N₄O₂
MW	383.51
InChIKey	FIDKQCGAJPGIAR-YNIYUCLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.0399
PSA	76.5
MR	122.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.8351
PM7_Total_Energy_ev	-4450.6248
PM7_Electronic_Energy_ev	-36409.36131
PM7_Dipole_Debye	24.3562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.543
PM7_LUMO_Energy_ev	-4.745
PM7_COSMO_Area_square_ang	427.96
PM7_COSMO_Volue_cubic_ang	477.76
PM7_Electron_Affinity_ev	4.745
PM7_Ionization_Energy_ev	10.543
PM7_Energy_Gap_ev	5.798
PM7_Global_Hardness_ev	2.899
PM7_Global_Softness_ev	0.3449465332873405
PM7_Chemical_Potential_ev	-7.644
PM7_Electronigativity_ev	7.644
PM7_Back_Donation_Energy_ev	-0.72475
PM7_Electrophilicity_ev	10.077739910313902
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-5-(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)pentanamide
SMILES	c1cc2c(cc1CCCCC(=O)N(C3CCCCC3)C)CN4C(=[NH+]2)NC(=O)C4
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)CCCCC(=O)N(C1CCCCC1)C
InChI	1/C22H30N4O2/c1-25(18-8-3-2-4-9-18)21(28)10-6-5-7-16-11-12-19-17(13-16)14-26-15-20(27)24-22(26)23-19/h11-13,18H,2-10,14-15H2,1H3,(H,23,24,27)/p+1/fC22H31N4O2/h23-24H/q+1
InChI_3D	1S/C22H31N4O2/c1-25(18-8-3-2-4-9-18)21(28)10-6-5-7-16-11-12-19-17(13-16)14-26-15-20(27)24-22(26)23-19/h11-13,18,23H,2-10,14-15H2,1H3,(H,24,27)
AuxInfo	1/1/N:18,12,13,14,21,22,19,15,16,20,1,2,3,10,11,5,4,17,6,7,9,8,23,24,26,25,27,28/E:(3,4)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s5;s9;s19;s20s21;s6d8;s7s8;s8s10s11;s9s17s18;d7;d9;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;s21;s21;s22;s22;s24;s23;/rC:;.8679,-.4978,0;.8679,1.5135,0;1.7357,1.0057,0;0,1.0057,0;1.7371,0,0;5.0234,.501,0;3.4722,-.0024,0;-4.3373,3.4932,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8364,5.0051,0;-7.1921,4.2402,0;-7.5017,5.9474,0;-6.2031,4.4196,0;-6.5126,6.1268,0;-5.8583,5.3638,0;-3.4757,4.9957,0;-.8675,1.5032,0;-3.4699,2.9957,0;-1.7349,2.0007,0;-2.6024,2.4982,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3402,4.4932,0;6.0234,.5007,0;-5.2019,2.9907,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-8.2709,5.2525,0;-8.1563,4.6208,0;-7.6244,3.989,0;-7.0193,3.7711,0;-7.5046,6.4474,0;-7.9947,6.0309,0;-6.2016,3.9196,0;-5.7106,4.3332,0;-6.0818,6.3806,0;-6.6869,6.5954,0;-5.5395,5.749,0;-3.7269,5.4279,0;-3.2244,4.5634,0;-3.0434,5.2469,0;-.6187,1.9369,0;-1.1162,1.0695,0;-3.7186,2.5619,0;-3.2211,3.4294,0;-1.4862,2.4344,0;-1.9837,1.567,0;-2.8512,2.0644,0;-2.3537,2.9319,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL108629_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108629_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108629_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108629_p7.sdf