CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108935_p7 (9564)

Formula C₂₈H₃₅N₄O₃

MW 475.61

InChIKey ITTJOOUFSRZDLB-OFHGVYTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

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 4.32

logP 4.0974

PSA 85.73

MR 148.857

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.288

PM7_Total_Energy_ev -5536.22957

PM7_Electronic_Energy_ev -49572.86961

PM7_Dipole_Debye 16.59201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev -4.473

PM7_COSMO_Area_square_ang 511.45

PM7_COSMO_Volue_cubic_ang 586.3

PM7_Electron_Affinity_ev 4.473

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 6.183

PM7_Global_Hardness_ev 3.0915

PM7_Global_Softness_ev 0.3234675723758693

PM7_Chemical_Potential_ev -7.5645

PM7_Electronigativity_ev 7.5645

PM7_Back_Donation_Energy_ev -0.772875

PM7_Electrophilicity_ev 9.25467576419214

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

SMILES c1ccc(cc1)CC2C(=O)NC3=[NH+]c4ccc(cc4CN32)OCCCC(=O)N(C5CCCCC5)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2[C@@H]1Cc1ccccc1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C28H34N4O3/c1-31(22-11-6-3-7-12-22)26(33)13-8-16-35-23-14-15-24-21(18-23)19-32-25(27(34)30-28(32)29-24)17-20-9-4-2-5-10-20/h2,4-5,9-10,14-15,18,22,25H,3,6-8,11-13,16-17,19H2,1H3,(H,29,30,34)/p+1/fC28H35N4O3/h29-30H/q+1

InChI_3D 1S/C28H35N4O3/c1-31(22-11-6-3-7-12-22)26(33)13-8-16-35-23-14-15-24-21(18-23)19-32-25(27(34)30-28(32)29-24)17-20-9-4-2-5-10-20/h2,4-5,9-10,14-15,18,22,25,29H,3,6-8,11-13,16-17,19H2,1H3,(H,30,34)/t25-/m1/s1

AuxInfo 1/1/N:24,1,17,2,3,18,19,27,4,5,20,21,26,7,6,28,25,8,16,10,9,23,12,11,22,15,13,14,29,30,32,31,34,33,35/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;;;s9;;s17;s17;s18;s19;s13;s20s21;;s10s22;s15;s26;s27;s11d14;s13s14;s14s16s22;s15s23s24;d13;d15;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s29;/rC:8.5547,3.6953,0;8.5573,2.6953,0;7.6903,4.1981,0;7.6866,2.193,0;6.8196,3.6958,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;6.8133,2.6907,0;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;-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;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;5.9471,2.191,0;-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;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;8.9878,3.9452,0;8.9906,2.4458,0;7.6912,4.6981,0;7.6879,1.693,0;6.3874,3.9472,0;.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;4.2281,1.7733,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;6.197,1.7579,0;5.6973,2.6241,0;-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 CHEMBL108935_p7;CHEMBL323275_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108935_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108935_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108935_p7.sdf

Formula	C₂₈H₃₅N₄O₃
MW	475.61
InChIKey	ITTJOOUFSRZDLB-OFHGVYTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
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	4.32
logP	4.0974
PSA	85.73
MR	148.857
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.288
PM7_Total_Energy_ev	-5536.22957
PM7_Electronic_Energy_ev	-49572.86961
PM7_Dipole_Debye	16.59201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	-4.473
PM7_COSMO_Area_square_ang	511.45
PM7_COSMO_Volue_cubic_ang	586.3
PM7_Electron_Affinity_ev	4.473
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	6.183
PM7_Global_Hardness_ev	3.0915
PM7_Global_Softness_ev	0.3234675723758693
PM7_Chemical_Potential_ev	-7.5645
PM7_Electronigativity_ev	7.5645
PM7_Back_Donation_Energy_ev	-0.772875
PM7_Electrophilicity_ev	9.25467576419214
OPENEYE_Name	4-[[(3~{R})-3-benzyl-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl]oxy]-~{N}-cyclohexyl-~{N}-methyl-butanamide
SMILES	c1ccc(cc1)CC2C(=O)NC3=[NH+]c4ccc(cc4CN32)OCCCC(=O)N(C5CCCCC5)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2[C@@H]1Cc1ccccc1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C28H34N4O3/c1-31(22-11-6-3-7-12-22)26(33)13-8-16-35-23-14-15-24-21(18-23)19-32-25(27(34)30-28(32)29-24)17-20-9-4-2-5-10-20/h2,4-5,9-10,14-15,18,22,25H,3,6-8,11-13,16-17,19H2,1H3,(H,29,30,34)/p+1/fC28H35N4O3/h29-30H/q+1
InChI_3D	1S/C28H35N4O3/c1-31(22-11-6-3-7-12-22)26(33)13-8-16-35-23-14-15-24-21(18-23)19-32-25(27(34)30-28(32)29-24)17-20-9-4-2-5-10-20/h2,4-5,9-10,14-15,18,22,25,29H,3,6-8,11-13,16-17,19H2,1H3,(H,30,34)/t25-/m1/s1
AuxInfo	1/1/N:24,1,17,2,3,18,19,27,4,5,20,21,26,7,6,28,25,8,16,10,9,23,12,11,22,15,13,14,29,30,32,31,34,33,35/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;;;s9;;s17;s17;s18;s19;s13;s20s21;;s10s22;s15;s26;s27;s11d14;s13s14;s14s16s22;s15s23s24;d13;d15;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s29;/rC:8.5547,3.6953,0;8.5573,2.6953,0;7.6903,4.1981,0;7.6866,2.193,0;6.8196,3.6958,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;6.8133,2.6907,0;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;-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;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;5.9471,2.191,0;-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;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.8675,1.5032,0;8.9878,3.9452,0;8.9906,2.4458,0;7.6912,4.6981,0;7.6879,1.693,0;6.3874,3.9472,0;.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;4.2281,1.7733,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;6.197,1.7579,0;5.6973,2.6241,0;-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	CHEMBL108935_p7;CHEMBL323275_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108935_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108935_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108935_p7.sdf