CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188303_p0 (2530271)

Formula C₃₂H₃₃N₃O₅

MW 539.63

InChIKey FLWDFCQCWBFDPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 5.3392

PSA 99.27

MR 161.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.39102

PM7_Total_Energy_ev -6408.66376

PM7_Electronic_Energy_ev -64881.25489

PM7_Dipole_Debye 3.07393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 519.53

PM7_COSMO_Volue_cubic_ang 654.97

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.772067438026621

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCCC4)c5ccc(cc5)CN6CCOCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCOCC1)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

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

AuxInfo 1/0/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)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.9129,-2.9683,0;-2.2142,-2.6155,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-1.9841,0;-2.4186,-1.6313,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-4.5689,0;-3.3029,-5.9059,0;-2.9624,-3.279,0;.8675,-4.5079,0;-2.759,-4.2581,0;-1.6041,-5.5531,0;.8675,-5.5079,0;-3.3712,-1.3106,0;.8675,-2.4975,0;-3.5073,-4.9217,0;-2.3502,-6.2265,0;.0593,-6.0967,0;1.677,-6.0976,0;3.3414,-5.557,0;5.5669,-6.8842,0;4.8978,-7.6294,0;5.0634,-6.0202,0;3.9812,-7.2255,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;.8675,-1.4975,0;1.3685,-7.0505,0;4.0844,-6.2262,0;.8675,-.4975,0;3.5494,-4.5789,0;.3639,-7.0496,0;.8675,1.5129,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;-4.2856,-3.3017,0;-1.7396,-2.773,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-1.8288,0;-2.0444,-1.2996,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.2355,0;-3.677,-6.2376,0;5.9023,-7.255,0;5.9704,-6.589,0;4.6491,-8.0631,0;5.3029,-7.9224,0;5.5197,-5.8159,0;4.9089,-5.5447,0;3.4919,-7.1228,0;3.8282,-7.7015,0;-.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;-4.0641,-.4332,0;-3.0849,-.2299,0;-3.6762,.158,0;.3675,-1.4975,0;1.3675,-1.4975,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;

Duplicates CHEMBL5188303_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p0.sdf

Formula	C₃₂H₃₃N₃O₅
MW	539.63
InChIKey	FLWDFCQCWBFDPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	5.3392
PSA	99.27
MR	161.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.39102
PM7_Total_Energy_ev	-6408.66376
PM7_Electronic_Energy_ev	-64881.25489
PM7_Dipole_Debye	3.07393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	519.53
PM7_COSMO_Volue_cubic_ang	654.97
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.772067438026621
OPENEYE_Name	[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholinomethyl)phenyl]isoxazol-3-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCCC4)c5ccc(cc5)CN6CCOCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)CN1CCOCC1)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
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
AuxInfo	1/0/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)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.9129,-2.9683,0;-2.2142,-2.6155,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-1.9841,0;-2.4186,-1.6313,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-4.5689,0;-3.3029,-5.9059,0;-2.9624,-3.279,0;.8675,-4.5079,0;-2.759,-4.2581,0;-1.6041,-5.5531,0;.8675,-5.5079,0;-3.3712,-1.3106,0;.8675,-2.4975,0;-3.5073,-4.9217,0;-2.3502,-6.2265,0;.0593,-6.0967,0;1.677,-6.0976,0;3.3414,-5.557,0;5.5669,-6.8842,0;4.8978,-7.6294,0;5.0634,-6.0202,0;3.9812,-7.2255,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.5745,-.3315,0;.8675,-1.4975,0;1.3685,-7.0505,0;4.0844,-6.2262,0;.8675,-.4975,0;3.5494,-4.5789,0;.3639,-7.0496,0;.8675,1.5129,0;-4.4564,-4.6068,0;-2.1469,-7.2057,0;-4.2856,-3.3017,0;-1.7396,-2.773,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-1.8288,0;-2.0444,-1.2996,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.2355,0;-3.677,-6.2376,0;5.9023,-7.255,0;5.9704,-6.589,0;4.6491,-8.0631,0;5.3029,-7.9224,0;5.5197,-5.8159,0;4.9089,-5.5447,0;3.4919,-7.1228,0;3.8282,-7.7015,0;-.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;-4.0641,-.4332,0;-3.0849,-.2299,0;-3.6762,.158,0;.3675,-1.4975,0;1.3675,-1.4975,0;-4.83,-4.9391,0;-1.6721,-7.3624,0;
Duplicates	CHEMBL5188303_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188303_p0.sdf