CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194180_p0 (2536762)

Formula C₃₂H₃₃N₃O₅

MW 539.63

InChIKey VVBYTZWMMZDHGZ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 5.8385

PSA 108.06

MR 157.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.94271

PM7_Total_Energy_ev -6408.14092

PM7_Electronic_Energy_ev -63989.42138

PM7_Dipole_Debye 7.02784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 529.35

PM7_COSMO_Volue_cubic_ang 658.97

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.8428001265822784

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4COC4)c5ccc(cc5)CN6CCCCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)NC1COC1

InChI 1/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)/f/h33H

InChI_3D 1S/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)

AuxInfo 1/1/N:31,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,32,28,29,16,17,11,12,30,13,14,18,19,15,21,20,22,35,33,34,39,40,36,38,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;;;s28s29;s16;s17;d21;s26s27s32;s22s30;d22;s20s33;s28s29;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;s31;s31;s31;s32;s32;s35;s39;s40;/rC:-4.22,5.4799,0;-2.5213,5.1271,0;.8675,6.2733,0;-.8675,6.2733,0;-4.4244,4.4957,0;-2.7257,4.1429,0;.8675,5.2681,0;-.8675,5.2681,0;-1.9631,7.8147,0;-3.4575,9.1517,0;-3.2695,5.7906,0;0,6.7708,0;-2.9136,7.504,0;-1.7587,8.7989,0;0,8.5208,0;-3.6783,3.8222,0;0,4.7604,0;-3.6619,8.1675,0;-2.5049,9.4724,0;-.8082,9.1096,0;.8095,9.1105,0;1.7605,8.8016,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.119,8.6213,0;4.4769,9.8812,0;4.168,8.9302,0;-3.8816,2.8431,0;0,3.7604,0;.501,10.0634,0;0,2.0104,0;2.5036,9.4708,0;1.9686,7.8235,0;-.5036,10.0625,0;5.4279,9.5723,0;-4.611,7.8527,0;-2.3015,10.4515,0;-4.5927,5.8133,0;-2.0467,5.2845,0;1.3001,6.5239,0;-1.3002,6.5239,0;-4.8997,4.3404,0;-2.3516,3.8112,0;1.3012,5.0194,0;-1.3012,5.0194,0;-1.5905,7.4814,0;-3.8316,9.4835,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.9646,8.1458,0;5.5946,8.4669,0;4.6314,10.3568,0;4.0014,10.0357,0;4.0136,8.4547,0;-4.3712,2.9448,0;-3.3921,2.7414,0;-3.9833,2.3535,0;.5,3.7604,0;-.5,3.7604,0;2.3996,9.9599,0;-4.9846,8.185,0;-1.8267,10.6083,0;

Duplicates CHEMBL5194180_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p0.sdf

Formula	C₃₂H₃₃N₃O₅
MW	539.63
InChIKey	VVBYTZWMMZDHGZ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	5.8385
PSA	108.06
MR	157.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.94271
PM7_Total_Energy_ev	-6408.14092
PM7_Electronic_Energy_ev	-63989.42138
PM7_Dipole_Debye	7.02784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	529.35
PM7_COSMO_Volue_cubic_ang	658.97
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.8428001265822784
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-(oxetan-3-yl)-4-[4-(1-piperidylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NC4COC4)c5ccc(cc5)CN6CCCCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)NC1COC1
InChI	1/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)/f/h33H
InChI_3D	1S/C32H33N3O5/c1-20-5-9-22(10-6-20)25-15-26(28(37)16-27(25)36)31-29(30(34-40-31)32(38)33-24-18-39-19-24)23-11-7-21(8-12-23)17-35-13-3-2-4-14-35/h5-12,15-16,24,36-37H,2-4,13-14,17-19H2,1H3,(H,33,38)
AuxInfo	1/1/N:31,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,32,28,29,16,17,11,12,30,13,14,18,19,15,21,20,22,35,33,34,39,40,36,38,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;;;s28s29;s16;s17;d21;s26s27s32;s22s30;d22;s20s33;s28s29;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;s31;s31;s31;s32;s32;s35;s39;s40;/rC:-4.22,5.4799,0;-2.5213,5.1271,0;.8675,6.2733,0;-.8675,6.2733,0;-4.4244,4.4957,0;-2.7257,4.1429,0;.8675,5.2681,0;-.8675,5.2681,0;-1.9631,7.8147,0;-3.4575,9.1517,0;-3.2695,5.7906,0;0,6.7708,0;-2.9136,7.504,0;-1.7587,8.7989,0;0,8.5208,0;-3.6783,3.8222,0;0,4.7604,0;-3.6619,8.1675,0;-2.5049,9.4724,0;-.8082,9.1096,0;.8095,9.1105,0;1.7605,8.8016,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.119,8.6213,0;4.4769,9.8812,0;4.168,8.9302,0;-3.8816,2.8431,0;0,3.7604,0;.501,10.0634,0;0,2.0104,0;2.5036,9.4708,0;1.9686,7.8235,0;-.5036,10.0625,0;5.4279,9.5723,0;-4.611,7.8527,0;-2.3015,10.4515,0;-4.5927,5.8133,0;-2.0467,5.2845,0;1.3001,6.5239,0;-1.3002,6.5239,0;-4.8997,4.3404,0;-2.3516,3.8112,0;1.3012,5.0194,0;-1.3012,5.0194,0;-1.5905,7.4814,0;-3.8316,9.4835,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.9646,8.1458,0;5.5946,8.4669,0;4.6314,10.3568,0;4.0014,10.0357,0;4.0136,8.4547,0;-4.3712,2.9448,0;-3.3921,2.7414,0;-3.9833,2.3535,0;.5,3.7604,0;-.5,3.7604,0;2.3996,9.9599,0;-4.9846,8.185,0;-1.8267,10.6083,0;
Duplicates	CHEMBL5194180_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194180_p0.sdf