CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110484_p7 (11327)

Formula C₂₆H₃₇N₄O₃

MW 453.6

InChIKey JBWAWWBDNVNJRI-VJCFIDPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.189

PSA 85.73

MR 141.484

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.07184

PM7_Total_Energy_ev -5318.25838

PM7_Electronic_Energy_ev -48148.88121

PM7_Dipole_Debye 26.70748

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.578

PM7_LUMO_Energy_ev -4.63

PM7_COSMO_Area_square_ang 485.14

PM7_COSMO_Volue_cubic_ang 558.56

PM7_Electron_Affinity_ev 4.63

PM7_Ionization_Energy_ev 10.578

PM7_Energy_Gap_ev 5.948

PM7_Global_Hardness_ev 2.974

PM7_Global_Softness_ev 0.3362474781439139

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -0.7435

PM7_Electrophilicity_ev 9.721051782111633

OPENEYE_Name ~{N},~{N}-dicyclohexyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)C5CCCCC5

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

InChI 1/C26H36N4O3/c31-24-18-29-17-19-16-22(13-14-23(19)27-26(29)28-24)33-15-7-12-25(32)30(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h13-14,16,20-21H,1-12,15,17-18H2,(H,27,28,31)/p+1/fC26H37N4O3/h27-28H/q+1

InChI_3D 1S/C26H37N4O3/c31-24-18-29-17-19-16-22(13-14-23(19)27-26(29)28-24)33-15-7-12-25(32)30(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h13-14,16,20-21,27H,1-12,15,17-18H2,(H,28,31)

AuxInfo 1/1/N:12,13,14,15,16,17,25,18,19,20,21,24,2,1,26,3,10,11,4,22,23,6,5,7,9,8,27,28,29,30,31,32,33/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s9;s24;s25;s5d8;s7s8;s8s10s11;s9s22s23;d7;d9;s6s26;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s28;s27;/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;-7.8161,-2.0389,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-2.8048,-2.3774,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;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;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-2.6333,-1.9078,0;-5.5149,-2.7696,0;-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;2.6029,-.9989,0;

Duplicates CHEMBL110484_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110484_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110484_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110484_p7.sdf

Formula	C₂₆H₃₇N₄O₃
MW	453.6
InChIKey	JBWAWWBDNVNJRI-VJCFIDPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.189
PSA	85.73
MR	141.484
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.07184
PM7_Total_Energy_ev	-5318.25838
PM7_Electronic_Energy_ev	-48148.88121
PM7_Dipole_Debye	26.70748
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.578
PM7_LUMO_Energy_ev	-4.63
PM7_COSMO_Area_square_ang	485.14
PM7_COSMO_Volue_cubic_ang	558.56
PM7_Electron_Affinity_ev	4.63
PM7_Ionization_Energy_ev	10.578
PM7_Energy_Gap_ev	5.948
PM7_Global_Hardness_ev	2.974
PM7_Global_Softness_ev	0.3362474781439139
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-0.7435
PM7_Electrophilicity_ev	9.721051782111633
OPENEYE_Name	~{N},~{N}-dicyclohexyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)C5CCCCC5
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C1CCCCC1
InChI	1/C26H36N4O3/c31-24-18-29-17-19-16-22(13-14-23(19)27-26(29)28-24)33-15-7-12-25(32)30(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h13-14,16,20-21H,1-12,15,17-18H2,(H,27,28,31)/p+1/fC26H37N4O3/h27-28H/q+1
InChI_3D	1S/C26H37N4O3/c31-24-18-29-17-19-16-22(13-14-23(19)27-26(29)28-24)33-15-7-12-25(32)30(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h13-14,16,20-21,27H,1-12,15,17-18H2,(H,28,31)
AuxInfo	1/1/N:12,13,14,15,16,17,25,18,19,20,21,24,2,1,26,3,10,11,4,22,23,6,5,7,9,8,27,28,29,30,31,32,33/E:(1,2)(3,4,5,6)(8,9,10,11)(20,21)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s9;s24;s25;s5d8;s7s8;s8s10s11;s9s22s23;d7;d9;s6s26;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s28;s27;/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;-7.8161,-2.0389,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-2.8048,-2.3774,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;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;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-2.6333,-1.9078,0;-5.5149,-2.7696,0;-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;2.6029,-.9989,0;
Duplicates	CHEMBL110484_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110484_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110484_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110484_p7.sdf