CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186201_p0 (2528029)

Formula C₃₂H₃₃N₃O₄

MW 523.63

InChIKey SPHHWEZKWOYBEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.1028

PSA 90.04

MR 160.026

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.68832

PM7_Total_Energy_ev -6112.94738

PM7_Electronic_Energy_ev -61593.6721

PM7_Dipole_Debye 4.10566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 515.86

PM7_COSMO_Volue_cubic_ang 646.36

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.652293807971923

OPENEYE_Name azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(1-piperidylmethyl)phenyl]isoxazol-3-yl]methanone

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)CN6CCCCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)N1CCC1

InChI 1/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3

InChI_3D 1S/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3

AuxInfo 1/0/N:31,23,24,25,26,5,6,7,8,1,2,3,4,27,28,29,30,9,10,32,16,17,11,12,13,14,18,19,15,21,20,22,33,35,34,38,39,36,37/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;s24;s25;s26;s26;s16;s17;d21;s22s29s30;s27s28s32;d22;s20s33;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;s38;s39;/rC:-4.7804,4.4812,0;-3.0817,4.1284,0;.8675,5.5233,0;-.8675,5.5233,0;-4.9848,3.497,0;-3.2861,3.1442,0;.8675,4.5181,0;-.8675,4.5181,0;-2.676,6.0818,0;-4.1704,7.4187,0;-3.8299,4.7919,0;0,6.0208,0;-3.6265,5.771,0;-2.4716,7.066,0;0,7.0208,0;-4.2387,2.8235,0;0,4.0104,0;-4.3748,6.4345,0;-3.2177,7.7394,0;-.8082,7.6096,0;.8095,7.6105,0;2.4739,7.0699,0;;-.8675,.4975,0;.8675,.4975,0;4.2677,8.6855,0;-.8675,1.5027,0;.8675,1.5027,0;4.2155,7.6869,0;3.2692,8.7377,0;-4.442,1.8444,0;0,3.0104,0;.501,8.5634,0;3.2169,7.7391,0;0,2.0104,0;2.6819,6.0918,0;-.5036,8.5625,0;-5.3239,6.1197,0;-3.0144,8.7186,0;-5.1531,4.8146,0;-2.6071,4.2859,0;1.3001,5.7739,0;-1.3002,5.7739,0;-5.4601,3.3417,0;-2.9119,2.8125,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.3034,5.7484,0;-4.5445,7.7505,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.2938,9.1848,0;4.767,8.6593,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.7148,7.6608,0;4.1894,7.1876,0;2.7698,8.7638,0;3.2953,9.237,0;-4.9316,1.9461,0;-3.9524,1.7428,0;-4.5437,1.3549,0;.5,3.0104,0;-.5,3.0104,0;-5.6975,6.452,0;-2.5396,8.8753,0;

Duplicates CHEMBL5186201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p0.sdf

Formula	C₃₂H₃₃N₃O₄
MW	523.63
InChIKey	SPHHWEZKWOYBEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.1028
PSA	90.04
MR	160.026
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.68832
PM7_Total_Energy_ev	-6112.94738
PM7_Electronic_Energy_ev	-61593.6721
PM7_Dipole_Debye	4.10566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	515.86
PM7_COSMO_Volue_cubic_ang	646.36
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.652293807971923
OPENEYE_Name	azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(1-piperidylmethyl)phenyl]isoxazol-3-yl]methanone
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)CN6CCCCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)N1CCC1
InChI	1/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3
InChI_3D	1S/C32H33N3O4/c1-21-6-10-23(11-7-21)25-18-26(28(37)19-27(25)36)31-29(30(33-39-31)32(38)35-16-5-17-35)24-12-8-22(9-13-24)20-34-14-3-2-4-15-34/h6-13,18-19,36-37H,2-5,14-17,20H2,1H3
AuxInfo	1/0/N:31,23,24,25,26,5,6,7,8,1,2,3,4,27,28,29,30,9,10,32,16,17,11,12,13,14,18,19,15,21,20,22,33,35,34,38,39,36,37/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;s24;s25;s26;s26;s16;s17;d21;s22s29s30;s27s28s32;d22;s20s33;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;s38;s39;/rC:-4.7804,4.4812,0;-3.0817,4.1284,0;.8675,5.5233,0;-.8675,5.5233,0;-4.9848,3.497,0;-3.2861,3.1442,0;.8675,4.5181,0;-.8675,4.5181,0;-2.676,6.0818,0;-4.1704,7.4187,0;-3.8299,4.7919,0;0,6.0208,0;-3.6265,5.771,0;-2.4716,7.066,0;0,7.0208,0;-4.2387,2.8235,0;0,4.0104,0;-4.3748,6.4345,0;-3.2177,7.7394,0;-.8082,7.6096,0;.8095,7.6105,0;2.4739,7.0699,0;;-.8675,.4975,0;.8675,.4975,0;4.2677,8.6855,0;-.8675,1.5027,0;.8675,1.5027,0;4.2155,7.6869,0;3.2692,8.7377,0;-4.442,1.8444,0;0,3.0104,0;.501,8.5634,0;3.2169,7.7391,0;0,2.0104,0;2.6819,6.0918,0;-.5036,8.5625,0;-5.3239,6.1197,0;-3.0144,8.7186,0;-5.1531,4.8146,0;-2.6071,4.2859,0;1.3001,5.7739,0;-1.3002,5.7739,0;-5.4601,3.3417,0;-2.9119,2.8125,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.3034,5.7484,0;-4.5445,7.7505,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.2938,9.1848,0;4.767,8.6593,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.7148,7.6608,0;4.1894,7.1876,0;2.7698,8.7638,0;3.2953,9.237,0;-4.9316,1.9461,0;-3.9524,1.7428,0;-4.5437,1.3549,0;.5,3.0104,0;-.5,3.0104,0;-5.6975,6.452,0;-2.5396,8.8753,0;
Duplicates	CHEMBL5186201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186201_p0.sdf