CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193614_p0 (2536120)

Formula C₃₁H₃₃N₃O₄

MW 511.62

InChIKey RFEXQTNJZLJZDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

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 5.24

logP 6.0208

PSA 90.04

MR 153.418

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.35409

PM7_Total_Energy_ev -5990.91981

PM7_Electronic_Energy_ev -59911.63372

PM7_Dipole_Debye 3.85624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 509.17

PM7_COSMO_Volue_cubic_ang 636.21

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.69983793686584

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(C)C)c4ccc(cc4)CN5CCCCC5)C

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

InChI 1/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3

InChI_3D 1S/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3

AuxInfo 1/0/N:28,29,30,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,37,38,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;s16;;;s17;d21;s26s27s31;s22s29s30;d22;s20s32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;/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;1.7605,7.3016,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.442,1.8444,0;3.4547,7.6619,0;2.2956,8.9489,0;0,3.0104,0;.501,8.5634,0;0,2.0104,0;2.5036,7.9708,0;1.9686,6.3235,0;-.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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.9316,1.9461,0;-3.9524,1.7428,0;-4.5437,1.3549,0;3.3003,7.1864,0;3.6092,8.1375,0;3.9303,7.5074,0;2.7847,9.053,0;1.8065,8.8449,0;2.1916,9.438,0;.5,3.0104,0;-.5,3.0104,0;-5.6975,6.452,0;-2.5396,8.8753,0;

Duplicates CHEMBL5193614_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p0.sdf

Formula	C₃₁H₃₃N₃O₄
MW	511.62
InChIKey	RFEXQTNJZLJZDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
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	5.24
logP	6.0208
PSA	90.04
MR	153.418
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.35409
PM7_Total_Energy_ev	-5990.91981
PM7_Electronic_Energy_ev	-59911.63372
PM7_Dipole_Debye	3.85624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	509.17
PM7_COSMO_Volue_cubic_ang	636.21
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.69983793686584
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N},~{N}-dimethyl-4-[4-(1-piperidylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(C)C)c4ccc(cc4)CN5CCCCC5)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCCCC1)C(=O)N(C)C
InChI	1/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3
InChI_3D	1S/C31H33N3O4/c1-20-7-11-22(12-8-20)24-17-25(27(36)18-26(24)35)30-28(29(32-38-30)31(37)33(2)3)23-13-9-21(10-14-23)19-34-15-5-4-6-16-34/h7-14,17-18,35-36H,4-6,15-16,19H2,1-3H3
AuxInfo	1/0/N:28,29,30,23,24,25,5,6,7,8,1,2,3,4,26,27,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,37,38,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;s24;s25;s16;;;s17;d21;s26s27s31;s22s29s30;d22;s20s32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;/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;1.7605,7.3016,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.442,1.8444,0;3.4547,7.6619,0;2.2956,8.9489,0;0,3.0104,0;.501,8.5634,0;0,2.0104,0;2.5036,7.9708,0;1.9686,6.3235,0;-.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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.9316,1.9461,0;-3.9524,1.7428,0;-4.5437,1.3549,0;3.3003,7.1864,0;3.6092,8.1375,0;3.9303,7.5074,0;2.7847,9.053,0;1.8065,8.8449,0;2.1916,9.438,0;.5,3.0104,0;-.5,3.0104,0;-5.6975,6.452,0;-2.5396,8.8753,0;
Duplicates	CHEMBL5193614_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193614_p0.sdf