CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185929_p0 (2527752)

Formula C₃₃H₃₅N₃O₄

MW 537.66

InChIKey OJMAQJADYFHPMO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 6.9922

PSA 98.83

MR 160.824

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.46133

PM7_Total_Energy_ev -6263.22906

PM7_Electronic_Energy_ev -63750.64897

PM7_Dipole_Debye 4.82098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 537.22

PM7_COSMO_Volue_cubic_ang 668.69

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.737795139763284

OPENEYE_Name ~{N}-cyclobutyl-5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(1-piperidylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4CCC4)c5ccc(cc5)CN6CCCCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)NC1CCC1

InChI 1/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)/f/h34H

InChI_3D 1S/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)

AuxInfo 1/1/N:32,23,25,26,24,27,28,5,6,7,8,1,2,3,4,29,30,9,10,33,16,17,11,12,31,13,14,18,19,15,21,20,22,36,34,35,39,40,37,38/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s23;s24;s24;s25;s26;s27s28;s16;s17;d21;s29s30s33;s22s31;d22;s20s34;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;s32;s32;s32;s33;s33;s36;s39;s40;/rC:-4.22,4.7299,0;-2.5213,4.3771,0;.8675,5.5233,0;-.8675,5.5233,0;-4.4244,3.7457,0;-2.7257,3.3929,0;.8675,4.5181,0;-.8675,4.5181,0;-1.9631,7.0647,0;-3.4575,8.4017,0;-3.2695,5.0406,0;0,6.0208,0;-2.9136,6.754,0;-1.7587,8.0489,0;0,7.7708,0;-3.6783,3.0722,0;0,4.0104,0;-3.6619,7.4175,0;-2.5049,8.7224,0;-.8082,8.3596,0;.8095,8.3605,0;1.7605,8.0516,0;;4.8102,6.9202,0;-.8675,.4975,0;.8675,.4975,0;3.8591,7.2291,0;5.1191,7.8713,0;-.8675,1.5027,0;.8675,1.5027,0;4.168,8.1802,0;-3.8816,2.0931,0;0,3.0104,0;.501,9.3134,0;0,2.0104,0;2.5036,8.7208,0;1.9686,7.0735,0;-.5036,9.3125,0;-4.611,7.1027,0;-2.3015,9.7015,0;-4.5927,5.0633,0;-2.0467,4.5345,0;1.3001,5.7739,0;-1.3002,5.7739,0;-4.8997,3.5904,0;-2.3516,3.0612,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.5905,6.7314,0;-3.8316,8.7335,0;.321,-.3833,0;-.321,-.3833,0;5.2857,6.7658,0;4.6557,6.4447,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.7047,6.7536,0;3.3836,7.3836,0;5.2736,8.3468,0;5.5947,7.7168,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.3225,8.6558,0;-4.3712,2.1948,0;-3.3921,1.9914,0;-3.9833,1.6035,0;.5,3.0104,0;-.5,3.0104,0;2.3996,9.2099,0;-4.9846,7.435,0;-1.8267,9.8583,0;

Duplicates CHEMBL5185929_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p0.sdf

Formula	C₃₃H₃₅N₃O₄
MW	537.66
InChIKey	OJMAQJADYFHPMO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	6.9922
PSA	98.83
MR	160.824
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.46133
PM7_Total_Energy_ev	-6263.22906
PM7_Electronic_Energy_ev	-63750.64897
PM7_Dipole_Debye	4.82098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	537.22
PM7_COSMO_Volue_cubic_ang	668.69
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.737795139763284
OPENEYE_Name	~{N}-cyclobutyl-5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(1-piperidylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4CCC4)c5ccc(cc5)CN6CCCCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)NC1CCC1
InChI	1/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)/f/h34H
InChI_3D	1S/C33H35N3O4/c1-21-8-12-23(13-9-21)26-18-27(29(38)19-28(26)37)32-30(31(35-40-32)33(39)34-25-6-5-7-25)24-14-10-22(11-15-24)20-36-16-3-2-4-17-36/h8-15,18-19,25,37-38H,2-7,16-17,20H2,1H3,(H,34,39)
AuxInfo	1/1/N:32,23,25,26,24,27,28,5,6,7,8,1,2,3,4,29,30,9,10,33,16,17,11,12,31,13,14,18,19,15,21,20,22,36,34,35,39,40,37,38/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s23;s24;s24;s25;s26;s27s28;s16;s17;d21;s29s30s33;s22s31;d22;s20s34;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;s32;s32;s32;s33;s33;s36;s39;s40;/rC:-4.22,4.7299,0;-2.5213,4.3771,0;.8675,5.5233,0;-.8675,5.5233,0;-4.4244,3.7457,0;-2.7257,3.3929,0;.8675,4.5181,0;-.8675,4.5181,0;-1.9631,7.0647,0;-3.4575,8.4017,0;-3.2695,5.0406,0;0,6.0208,0;-2.9136,6.754,0;-1.7587,8.0489,0;0,7.7708,0;-3.6783,3.0722,0;0,4.0104,0;-3.6619,7.4175,0;-2.5049,8.7224,0;-.8082,8.3596,0;.8095,8.3605,0;1.7605,8.0516,0;;4.8102,6.9202,0;-.8675,.4975,0;.8675,.4975,0;3.8591,7.2291,0;5.1191,7.8713,0;-.8675,1.5027,0;.8675,1.5027,0;4.168,8.1802,0;-3.8816,2.0931,0;0,3.0104,0;.501,9.3134,0;0,2.0104,0;2.5036,8.7208,0;1.9686,7.0735,0;-.5036,9.3125,0;-4.611,7.1027,0;-2.3015,9.7015,0;-4.5927,5.0633,0;-2.0467,4.5345,0;1.3001,5.7739,0;-1.3002,5.7739,0;-4.8997,3.5904,0;-2.3516,3.0612,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.5905,6.7314,0;-3.8316,8.7335,0;.321,-.3833,0;-.321,-.3833,0;5.2857,6.7658,0;4.6557,6.4447,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.7047,6.7536,0;3.3836,7.3836,0;5.2736,8.3468,0;5.5947,7.7168,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.3225,8.6558,0;-4.3712,2.1948,0;-3.3921,1.9914,0;-3.9833,1.6035,0;.5,3.0104,0;-.5,3.0104,0;2.3996,9.2099,0;-4.9846,7.435,0;-1.8267,9.8583,0;
Duplicates	CHEMBL5185929_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185929_p0.sdf