CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188303_p7 (2530272)

Formula C₃₂H₃₄N₃O₅

MW 540.64

InChIKey FLWDFCQCWBFDPN-ZJFWMLGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 5.5534

PSA 100.47

MR 162.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.62113

PM7_Total_Energy_ev -6416.02095

PM7_Electronic_Energy_ev -67413.97538

PM7_Dipole_Debye 14.0869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.78

PM7_LUMO_Energy_ev -3.749

PM7_COSMO_Area_square_ang 491.24

PM7_COSMO_Volue_cubic_ang 657.3

PM7_Electron_Affinity_ev 3.749

PM7_Ionization_Energy_ev 10.78

PM7_Energy_Gap_ev 7.031

PM7_Global_Hardness_ev 3.5155

PM7_Global_Softness_ev 0.2844545583842981

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.878875

PM7_Electrophilicity_ev 7.5057545512729344

OPENEYE_Name [5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazol-3-yl]-pyrrolidin-1-yl-methanone

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCCC4)c5ccc(cc5)C[NH+]6CCOCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)C(=O)N1CCCC1

InChI 1/C32H33N3O5/c1-21-4-8-23(9-5-21)25-18-26(28(37)19-27(25)36)31-29(30(33-40-31)32(38)35-12-2-3-13-35)24-10-6-22(7-11-24)20-34-14-16-39-17-15-34/h4-11,18-19,36-37H,2-3,12-17,20H2,1H3/p+1/fC32H34N3O5/h34H/q+1

InChI_3D 1S/C32H33N3O5/c1-21-4-8-23(9-5-21)25-18-26(28(37)19-27(25)36)31-29(30(33-40-31)32(38)35-12-2-3-13-35)24-10-6-22(7-11-24)20-34-14-16-39-17-15-34/h4-11,18-19,36-37H,2-3,12-17,20H2,1H3/p+1

AuxInfo 1/1/N:31,23,24,5,6,7,8,1,2,3,4,25,26,27,28,29,30,9,10,32,16,17,11,12,13,14,18,19,15,21,20,22,33,35,34,39,40,36,38,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;;;s27;s28;s16;s17;d21;s22s25s26;s27s28s32;d22;s20s33;s29s30;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s39;s40;s35;/rC:-.248,-6.611,0;.8278,-5.2499,0;2.9394,-4.3227,0;4.2696,-3.2087,0;-1.0366,-5.9877,0;.0392,-4.6266,0;2.294,-3.552,0;3.6242,-2.4381,0;2.393,-6.487,0;2.1057,-8.4715,0;.6802,-6.239,0;3.9239,-4.1471,0;1.4647,-6.8591,0;3.1816,-7.1103,0;5.0475,-5.4888,0;-.897,-4.9923,0;2.6331,-2.6058,0;1.3171,-7.8481,0;3.0419,-8.1057,0;4.8059,-6.4591,0;6.0467,-5.4212,0;6.5775,-4.5737,0;9.1358,-4.1623,0;9.1013,-5.1632,0;8.1951,-3.8232,0;8.1393,-5.4421,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.2699,-3.9072,0;1.9911,-1.8392,0;6.422,-6.3498,0;7.5769,-4.6097,0;.8675,-.4975,0;6.109,-3.6903,0;5.6512,-6.9941,0;.8675,1.5129,0;.3873,-8.2162,0;3.8265,-8.7258,0;-.3197,-7.1059,0;1.2928,-5.0659,0;2.7686,-4.7926,0;4.7622,-3.1231,0;-1.5007,-6.1738,0;.1131,-4.1321,0;1.8018,-3.6398,0;3.797,-1.9689,0;2.4646,-5.9921,0;2.0319,-8.966,0;9.631,-4.2313,0;9.2557,-3.6769,0;9.1892,-5.6555,0;9.6001,-5.1277,0;8.4138,-3.3736,0;7.7714,-3.5579,0;7.6982,-5.6775,0;8.3277,-5.9053,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.58,-4.2994,0;-1.9599,-3.5149,0;-2.6622,-3.5971,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.3142,-8.7108,0;4.2911,-8.5411,0;.5465,-.8808,0;

Duplicates CHEMBL5188303_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p7.sdf

Formula	C₃₂H₃₄N₃O₅
MW	540.64
InChIKey	FLWDFCQCWBFDPN-ZJFWMLGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	5.5534
PSA	100.47
MR	162.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.62113
PM7_Total_Energy_ev	-6416.02095
PM7_Electronic_Energy_ev	-67413.97538
PM7_Dipole_Debye	14.0869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.78
PM7_LUMO_Energy_ev	-3.749
PM7_COSMO_Area_square_ang	491.24
PM7_COSMO_Volue_cubic_ang	657.3
PM7_Electron_Affinity_ev	3.749
PM7_Ionization_Energy_ev	10.78
PM7_Energy_Gap_ev	7.031
PM7_Global_Hardness_ev	3.5155
PM7_Global_Softness_ev	0.2844545583842981
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.878875
PM7_Electrophilicity_ev	7.5057545512729344
OPENEYE_Name	[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazol-3-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCCC4)c5ccc(cc5)C[NH+]6CCOCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)C(=O)N1CCCC1
InChI	1/C32H33N3O5/c1-21-4-8-23(9-5-21)25-18-26(28(37)19-27(25)36)31-29(30(33-40-31)32(38)35-12-2-3-13-35)24-10-6-22(7-11-24)20-34-14-16-39-17-15-34/h4-11,18-19,36-37H,2-3,12-17,20H2,1H3/p+1/fC32H34N3O5/h34H/q+1
InChI_3D	1S/C32H33N3O5/c1-21-4-8-23(9-5-21)25-18-26(28(37)19-27(25)36)31-29(30(33-40-31)32(38)35-12-2-3-13-35)24-10-6-22(7-11-24)20-34-14-16-39-17-15-34/h4-11,18-19,36-37H,2-3,12-17,20H2,1H3/p+1
AuxInfo	1/1/N:31,23,24,5,6,7,8,1,2,3,4,25,26,27,28,29,30,9,10,32,16,17,11,12,13,14,18,19,15,21,20,22,33,35,34,39,40,36,38,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;;;s27;s28;s16;s17;d21;s22s25s26;s27s28s32;d22;s20s33;s29s30;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s39;s40;s35;/rC:-.248,-6.611,0;.8278,-5.2499,0;2.9394,-4.3227,0;4.2696,-3.2087,0;-1.0366,-5.9877,0;.0392,-4.6266,0;2.294,-3.552,0;3.6242,-2.4381,0;2.393,-6.487,0;2.1057,-8.4715,0;.6802,-6.239,0;3.9239,-4.1471,0;1.4647,-6.8591,0;3.1816,-7.1103,0;5.0475,-5.4888,0;-.897,-4.9923,0;2.6331,-2.6058,0;1.3171,-7.8481,0;3.0419,-8.1057,0;4.8059,-6.4591,0;6.0467,-5.4212,0;6.5775,-4.5737,0;9.1358,-4.1623,0;9.1013,-5.1632,0;8.1951,-3.8232,0;8.1393,-5.4421,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.2699,-3.9072,0;1.9911,-1.8392,0;6.422,-6.3498,0;7.5769,-4.6097,0;.8675,-.4975,0;6.109,-3.6903,0;5.6512,-6.9941,0;.8675,1.5129,0;.3873,-8.2162,0;3.8265,-8.7258,0;-.3197,-7.1059,0;1.2928,-5.0659,0;2.7686,-4.7926,0;4.7622,-3.1231,0;-1.5007,-6.1738,0;.1131,-4.1321,0;1.8018,-3.6398,0;3.797,-1.9689,0;2.4646,-5.9921,0;2.0319,-8.966,0;9.631,-4.2313,0;9.2557,-3.6769,0;9.1892,-5.6555,0;9.6001,-5.1277,0;8.4138,-3.3736,0;7.7714,-3.5579,0;7.6982,-5.6775,0;8.3277,-5.9053,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.58,-4.2994,0;-1.9599,-3.5149,0;-2.6622,-3.5971,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.3142,-8.7108,0;4.2911,-8.5411,0;.5465,-.8808,0;
Duplicates	CHEMBL5188303_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p7.sdf