CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109149_p7 (9808)

Formula C₂₆H₃₇N₄O₅

MW 485.6

InChIKey IEISZQKIUFRXMZ-LUWLUIBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.198

PSA 112.03

MR 144.883

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.09591

PM7_Total_Energy_ev -5909.17339

PM7_Electronic_Energy_ev -56896.21108

PM7_Dipole_Debye 19.89451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.107

PM7_LUMO_Energy_ev -4.553

PM7_COSMO_Area_square_ang 495.89

PM7_COSMO_Volue_cubic_ang 597.15

PM7_Electron_Affinity_ev 4.553

PM7_Ionization_Energy_ev 11.107

PM7_Energy_Gap_ev 6.554

PM7_Global_Hardness_ev 3.277

PM7_Global_Softness_ev 0.3051571559353067

PM7_Chemical_Potential_ev -7.83

PM7_Electronigativity_ev 7.83

PM7_Back_Donation_Energy_ev -0.81925

PM7_Electrophilicity_ev 9.354424778761063

OPENEYE_Name isopropyl 3-[cyclohexyl-[4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanoyl]amino]propanoate

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

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

InChI 1/C26H36N4O5/c1-18(2)35-25(33)12-13-30(20-7-4-3-5-8-20)24(32)9-6-14-34-21-10-11-22-19(15-21)16-29-17-23(31)28-26(29)27-22/h10-11,15,18,20H,3-9,12-14,16-17H2,1-2H3,(H,27,28,31)/p+1/fC26H37N4O5/h27-28H/q+1

InChI_3D 1S/C26H37N4O5/c1-18(2)35-25(33)12-13-30(20-7-4-3-5-8-20)24(32)9-6-14-34-21-10-11-22-19(15-21)16-29-17-23(31)28-26(29)27-22/h10-11,15,18,20,27H,3-9,12-14,16-17H2,1-2H3,(H,28,31)

AuxInfo 1/1/N:19,20,13,14,15,23,16,17,21,2,1,22,24,25,3,11,12,26,4,18,6,5,7,9,10,8,27,28,29,30,31,32,33,34,35/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;;;s9;s10;s21;s22;s23;s19s20;s5d8;s7s8;s8s11s12;s9s18s24;d7;d9;d10;s6s25;s10s26;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;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;-7.787,-1.5168,0;2.6012,1.5124,0;4.4313,1.3165,0;-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;-5.1983,1.7407,0;-9.0165,-2.3864,0;-10.0215,-.6573,0;-3.4612,-.0043,0;-6.9224,-1.0143,0;-2.5966,.4982,0;-6.0578,-.5118,0;-1.732,1.0007,0;-9.519,-1.5218,0;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;-7.7841,-2.5168,0;-.8675,1.5032,0;-8.6544,-1.0193,0;.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;-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;-4.7053,1.6572,0;-9.4488,-2.6377,0;-8.5842,-2.1352,0;-8.7653,-2.8187,0;-9.5892,-.406,0;-10.4538,-.9085,0;-10.2728,-.225,0;-3.2099,-.4366,0;-3.7124,.428,0;-6.6711,-1.4466,0;-7.1736,-.582,0;-2.3454,.0659,0;-2.8479,.9305,0;-5.8066,-.9441,0;-6.3091,-.0795,0;-1.4808,.5684,0;-1.9833,1.433,0;-9.9513,-1.7731,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL109149_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109149_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109149_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109149_p7.sdf

Formula	C₂₆H₃₇N₄O₅
MW	485.6
InChIKey	IEISZQKIUFRXMZ-LUWLUIBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.198
PSA	112.03
MR	144.883
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.09591
PM7_Total_Energy_ev	-5909.17339
PM7_Electronic_Energy_ev	-56896.21108
PM7_Dipole_Debye	19.89451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.107
PM7_LUMO_Energy_ev	-4.553
PM7_COSMO_Area_square_ang	495.89
PM7_COSMO_Volue_cubic_ang	597.15
PM7_Electron_Affinity_ev	4.553
PM7_Ionization_Energy_ev	11.107
PM7_Energy_Gap_ev	6.554
PM7_Global_Hardness_ev	3.277
PM7_Global_Softness_ev	0.3051571559353067
PM7_Chemical_Potential_ev	-7.83
PM7_Electronigativity_ev	7.83
PM7_Back_Donation_Energy_ev	-0.81925
PM7_Electrophilicity_ev	9.354424778761063
OPENEYE_Name	isopropyl 3-[cyclohexyl-[4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanoyl]amino]propanoate
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCC(=O)OC(C)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CCC(=O)OC(C)C
InChI	1/C26H36N4O5/c1-18(2)35-25(33)12-13-30(20-7-4-3-5-8-20)24(32)9-6-14-34-21-10-11-22-19(15-21)16-29-17-23(31)28-26(29)27-22/h10-11,15,18,20H,3-9,12-14,16-17H2,1-2H3,(H,27,28,31)/p+1/fC26H37N4O5/h27-28H/q+1
InChI_3D	1S/C26H37N4O5/c1-18(2)35-25(33)12-13-30(20-7-4-3-5-8-20)24(32)9-6-14-34-21-10-11-22-19(15-21)16-29-17-23(31)28-26(29)27-22/h10-11,15,18,20,27H,3-9,12-14,16-17H2,1-2H3,(H,28,31)
AuxInfo	1/1/N:19,20,13,14,15,23,16,17,21,2,1,22,24,25,3,11,12,26,4,18,6,5,7,9,10,8,27,28,29,30,31,32,33,34,35/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;;;s9;s10;s21;s22;s23;s19s20;s5d8;s7s8;s8s11s12;s9s18s24;d7;d9;d10;s6s25;s10s26;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;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;-7.787,-1.5168,0;2.6012,1.5124,0;4.4313,1.3165,0;-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;-5.1983,1.7407,0;-9.0165,-2.3864,0;-10.0215,-.6573,0;-3.4612,-.0043,0;-6.9224,-1.0143,0;-2.5966,.4982,0;-6.0578,-.5118,0;-1.732,1.0007,0;-9.519,-1.5218,0;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;-7.7841,-2.5168,0;-.8675,1.5032,0;-8.6544,-1.0193,0;.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;-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;-4.7053,1.6572,0;-9.4488,-2.6377,0;-8.5842,-2.1352,0;-8.7653,-2.8187,0;-9.5892,-.406,0;-10.4538,-.9085,0;-10.2728,-.225,0;-3.2099,-.4366,0;-3.7124,.428,0;-6.6711,-1.4466,0;-7.1736,-.582,0;-2.3454,.0659,0;-2.8479,.9305,0;-5.8066,-.9441,0;-6.3091,-.0795,0;-1.4808,.5684,0;-1.9833,1.433,0;-9.9513,-1.7731,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL109149_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109149_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109149_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109149_p7.sdf