CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107490 (7998)

Formula C₃₂H₂₈N₄O₅

MW 548.6

InChIKey MPDQDFUXYXPNFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.96

logP 5.6698

PSA 108.59

MR 153.394

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.61883

PM7_Total_Energy_ev -6525.59816

PM7_Electronic_Energy_ev -59186.10745

PM7_Dipole_Debye 4.10654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 579.98

PM7_COSMO_Volue_cubic_ang 651.44

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.4529154801967383

OPENEYE_Name (~{Z})-3-(3,5-dibenzyloxyphenyl)-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-en-1-one

SMILES c1ccc(cc1)COc2cc(cc(c2)OCc3ccccc3)C(=CC(=O)c4nnnn4Cc5ccc(cc5)OC)O

Canonical_SMILES COc1ccc(cc1)Cn1nnnc1C(=O)/C=C(/c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1)O

InChI 1/C32H28N4O5/c1-39-27-14-12-23(13-15-27)20-36-32(33-34-35-36)31(38)19-30(37)26-16-28(40-21-24-8-4-2-5-9-24)18-29(17-26)41-22-25-10-6-3-7-11-25/h2-19,37H,20-22H2,1H3

InChI_3D 1S/C32H28N4O5/c1-39-27-14-12-23(13-15-27)20-36-32(33-34-35-36)31(38)19-30(37)26-16-28(40-21-24-8-4-2-5-9-24)18-29(17-26)41-22-25-10-6-3-7-11-25/h2-19,37H,20-22H2,1H3/b30-19-

AuxInfo 1/0/N:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,26,30,31,32,19,20,21,18,22,23,24,27,28,25,33,34,35,36,38,37,39,40,41/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(21,22)(24,25)(28,29)(40,41)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;;d15s16;s11d12;d7s8;d9s10;s13d14;s15d17;d16s17;;;s18w26;s25s26;;s19;s20;s21;d25;s33;d34;s25s30s35;d28;s27;s22s29;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s29;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:-9.0227,-3.4455,0;.096,-4.6029,0;-9.2311,-2.4674,0;-8.0733,-3.7596,0;-.6459,-5.2734,0;-.1081,-3.6239,0;-8.4824,-1.7966,0;-7.3247,-3.0888,0;-1.6016,-4.9618,0;-1.0638,-3.3123,0;-.064,3.0871,0;1.671,3.0897,0;-.0656,4.0923,0;1.6694,4.0949,0;-4.3398,-.4145,0;-3.1801,-1.7052,0;-4.8775,-2.0642,0;-3.3881,-.7217,0;.8042,2.5909,0;-7.5254,-2.1039,0;-1.8154,-3.9797,0;.8012,4.6013,0;-5.0855,-1.0807,0;-3.9238,-2.3814,0;;-1.694,-.3609,0;-2.6452,-.0523,0;-.9512,.3086,0;-.0671,6.1,0;.8058,1.5909,0;-6.7806,-1.4366,0;-2.7661,-3.6697,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.1595,1.2867,0;-2.8536,.9258,0;.7996,5.6013,0;-6.0358,-.7694,0;-3.7168,-3.3597,0;-9.3951,-3.7791,0;.5714,-4.7579,0;-9.7065,-2.3124,0;-7.9713,-4.2491,0;-.5417,-5.7625,0;.2643,-3.2902,0;-8.5866,-1.3076,0;-6.85,-3.2459,0;-1.9725,-5.2971,0;-1.1658,-2.8228,0;-.4963,2.8358,0;2.104,2.8398,0;-.4997,4.3403,0;2.1028,4.3443,0;-4.4432,.0747,0;-2.7043,-1.8587,0;-5.2504,-2.3972,0;-1.5899,-.8499,0;.1822,6.5334,0;-.5005,6.3493,0;-.3165,5.6666,0;1.3058,1.5917,0;.3058,1.5901,0;-7.1143,-1.0643,0;-6.447,-1.809,0;-2.9211,-4.1451,0;-2.6111,-3.1943,0;-3.3292,1.0801,0;

Duplicates CHEMBL107490

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107490.sdf

Formula	C₃₂H₂₈N₄O₅
MW	548.6
InChIKey	MPDQDFUXYXPNFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.96
logP	5.6698
PSA	108.59
MR	153.394
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.61883
PM7_Total_Energy_ev	-6525.59816
PM7_Electronic_Energy_ev	-59186.10745
PM7_Dipole_Debye	4.10654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	579.98
PM7_COSMO_Volue_cubic_ang	651.44
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.4529154801967383
OPENEYE_Name	(~{Z})-3-(3,5-dibenzyloxyphenyl)-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-en-1-one
SMILES	c1ccc(cc1)COc2cc(cc(c2)OCc3ccccc3)C(=CC(=O)c4nnnn4Cc5ccc(cc5)OC)O
Canonical_SMILES	COc1ccc(cc1)Cn1nnnc1C(=O)/C=C(/c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1)O
InChI	1/C32H28N4O5/c1-39-27-14-12-23(13-15-27)20-36-32(33-34-35-36)31(38)19-30(37)26-16-28(40-21-24-8-4-2-5-9-24)18-29(17-26)41-22-25-10-6-3-7-11-25/h2-19,37H,20-22H2,1H3
InChI_3D	1S/C32H28N4O5/c1-39-27-14-12-23(13-15-27)20-36-32(33-34-35-36)31(38)19-30(37)26-16-28(40-21-24-8-4-2-5-9-24)18-29(17-26)41-22-25-10-6-3-7-11-25/h2-19,37H,20-22H2,1H3/b30-19-
AuxInfo	1/0/N:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,26,30,31,32,19,20,21,18,22,23,24,27,28,25,33,34,35,36,38,37,39,40,41/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(21,22)(24,25)(28,29)(40,41)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;;d15s16;s11d12;d7s8;d9s10;s13d14;s15d17;d16s17;;;s18w26;s25s26;;s19;s20;s21;d25;s33;d34;s25s30s35;d28;s27;s22s29;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s29;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:-9.0227,-3.4455,0;.096,-4.6029,0;-9.2311,-2.4674,0;-8.0733,-3.7596,0;-.6459,-5.2734,0;-.1081,-3.6239,0;-8.4824,-1.7966,0;-7.3247,-3.0888,0;-1.6016,-4.9618,0;-1.0638,-3.3123,0;-.064,3.0871,0;1.671,3.0897,0;-.0656,4.0923,0;1.6694,4.0949,0;-4.3398,-.4145,0;-3.1801,-1.7052,0;-4.8775,-2.0642,0;-3.3881,-.7217,0;.8042,2.5909,0;-7.5254,-2.1039,0;-1.8154,-3.9797,0;.8012,4.6013,0;-5.0855,-1.0807,0;-3.9238,-2.3814,0;;-1.694,-.3609,0;-2.6452,-.0523,0;-.9512,.3086,0;-.0671,6.1,0;.8058,1.5909,0;-6.7806,-1.4366,0;-2.7661,-3.6697,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.1595,1.2867,0;-2.8536,.9258,0;.7996,5.6013,0;-6.0358,-.7694,0;-3.7168,-3.3597,0;-9.3951,-3.7791,0;.5714,-4.7579,0;-9.7065,-2.3124,0;-7.9713,-4.2491,0;-.5417,-5.7625,0;.2643,-3.2902,0;-8.5866,-1.3076,0;-6.85,-3.2459,0;-1.9725,-5.2971,0;-1.1658,-2.8228,0;-.4963,2.8358,0;2.104,2.8398,0;-.4997,4.3403,0;2.1028,4.3443,0;-4.4432,.0747,0;-2.7043,-1.8587,0;-5.2504,-2.3972,0;-1.5899,-.8499,0;.1822,6.5334,0;-.5005,6.3493,0;-.3165,5.6666,0;1.3058,1.5917,0;.3058,1.5901,0;-7.1143,-1.0643,0;-6.447,-1.809,0;-2.9211,-4.1451,0;-2.6111,-3.1943,0;-3.3292,1.0801,0;
Duplicates	CHEMBL107490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107490.sdf