CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107939_p7 (8498)

Formula C₂₄H₃₅N₄O₄

MW 443.57

InChIKey ZKKKIYRDQBHBMM-FFDFXXPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.6288

PSA 105.96

MR 135.146

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.41053

PM7_Total_Energy_ev -5340.6337

PM7_Electronic_Energy_ev -49601.8089

PM7_Dipole_Debye 19.7466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.989

PM7_LUMO_Energy_ev -4.611

PM7_COSMO_Area_square_ang 451.46

PM7_COSMO_Volue_cubic_ang 552.79

PM7_Electron_Affinity_ev 4.611

PM7_Ionization_Energy_ev 10.989

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -7.8

PM7_Electronigativity_ev 7.8

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 9.53904045155221

OPENEYE_Name ~{N}-cyclohexyl-~{N}-(4-hydroxybutyl)-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)CCCCO

Canonical_SMILES OCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1

InChI 1/C24H34N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,29H,1-9,12-14,16-17H2,(H,25,26,30)/p+1/fC24H35N4O4/h25-26H/q+1

InChI_3D 1S/C24H35N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,25,29H,1-9,12-14,16-17H2,(H,26,30)

AuxInfo 1/1/N:12,13,14,20,21,19,15,16,18,2,1,22,24,23,3,10,11,4,17,6,5,7,9,8,25,26,27,28,31,29,30,32/E:(2,3)(7,8)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s19;s21;s5d8;s7s8;s8s10s11;s9s17s22;d7;d9;s24;s6s23;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;s26;s31;s25;/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;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-1.7205,-2.9993,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-.853,-3.4968,0;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;.0145,-3.9943,0;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.3392,-2.0681,0;-2.8367,-2.9355,0;-1.9692,-3.433,0;-1.4717,-2.5656,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;-1.1017,-3.9305,0;-.6043,-3.0631,0;4.585,-.7898,0;.0159,-4.4943,0;2.6029,-.9989,0;

Duplicates CHEMBL107939_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p7.sdf

Formula	C₂₄H₃₅N₄O₄
MW	443.57
InChIKey	ZKKKIYRDQBHBMM-FFDFXXPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.6288
PSA	105.96
MR	135.146
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.41053
PM7_Total_Energy_ev	-5340.6337
PM7_Electronic_Energy_ev	-49601.8089
PM7_Dipole_Debye	19.7466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.989
PM7_LUMO_Energy_ev	-4.611
PM7_COSMO_Area_square_ang	451.46
PM7_COSMO_Volue_cubic_ang	552.79
PM7_Electron_Affinity_ev	4.611
PM7_Ionization_Energy_ev	10.989
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-7.8
PM7_Electronigativity_ev	7.8
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	9.53904045155221
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(4-hydroxybutyl)-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)CCCCO
Canonical_SMILES	OCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1
InChI	1/C24H34N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,29H,1-9,12-14,16-17H2,(H,25,26,30)/p+1/fC24H35N4O4/h25-26H/q+1
InChI_3D	1S/C24H35N4O4/c29-13-5-4-12-28(19-7-2-1-3-8-19)23(31)9-6-14-32-20-10-11-21-18(15-20)16-27-17-22(30)26-24(27)25-21/h10-11,15,19,25,29H,1-9,12-14,16-17H2,(H,26,30)
AuxInfo	1/1/N:12,13,14,20,21,19,15,16,18,2,1,22,24,23,3,10,11,4,17,6,5,7,9,8,25,26,27,28,31,29,30,32/E:(2,3)(7,8)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s19;s21;s5d8;s7s8;s8s10s11;s9s17s22;d7;d9;s24;s6s23;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;s26;s31;s25;/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;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-1.7205,-2.9993,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-.853,-3.4968,0;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;.0145,-3.9943,0;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.3392,-2.0681,0;-2.8367,-2.9355,0;-1.9692,-3.433,0;-1.4717,-2.5656,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;-1.1017,-3.9305,0;-.6043,-3.0631,0;4.585,-.7898,0;.0159,-4.4943,0;2.6029,-.9989,0;
Duplicates	CHEMBL107939_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107939_p7.sdf