CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101361_p0 (1438)

Formula C₂₈H₃₅N₃O₅

MW 493.6

InChIKey NJTFNKZJGXSOMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 2.8564

PSA 64.99

MR 150.434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.37836

PM7_Total_Energy_ev -5942.48726

PM7_Electronic_Energy_ev -55485.20957

PM7_Dipole_Debye 4.30379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 502.37

PM7_COSMO_Volue_cubic_ang 603.6

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.6441619756838906

OPENEYE_Name (3~{R},3~{a}~{S})-7,8-dimethoxy-3-[[4-[(~{E})-3-(2-methoxyphenyl)but-2-enyl]piperazin-1-yl]methyl]-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole

SMILES c1ccc(c(c1)C(=CCN2CCN(CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)C)OC

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1CN1CCN(CC1)C/C=C(/c1ccccc1OC)C

InChI 1/C28H35N3O5/c1-19(20-7-5-6-8-23(20)32-2)9-10-30-11-13-31(14-12-30)17-27-22-18-35-24-16-26(34-4)25(33-3)15-21(24)28(22)29-36-27/h5-9,15-16,22,27H,10-14,17-18H2,1-4H3

InChI_3D 1S/C28H35N3O5/c1-19(20-7-5-6-8-23(20)32-2)9-10-30-11-13-31(14-12-30)17-27-22-18-35-24-16-26(34-4)25(33-3)15-21(24)28(22)29-36-27/h5-9,15-16,22,27H,10-14,17-18H2,1-4H3/b19-9+/t22-,27-/m0/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,4,14,27,16,17,18,19,5,6,28,20,15,8,7,21,10,9,11,12,22,13,29,30,31,34,35,36,32,33/E:(11,12)(13,14)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s7;d4s8;s5;s6d11;s7;;s8w14;;;s16;s17;;s13s20;s21;s15;;;;s14;s22;d13;s16s17s27;s18s19s28;s9s20;s22s29;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:12.6958,6.5243,0;12.705,7.5243,0;11.8281,6.0272,0;11.8376,8.0323,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;10.9607,6.5353,0;1.7371,0,0;10.9611,7.5404,0;0,1.0056,0;;2.6012,1.5124,0;10.0897,5.0381,0;10.093,6.0381,0;7.4914,4.5492,0;8.3538,3.0439,0;6.6193,4.0495,0;7.4817,2.5442,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;9.2287,6.541,0;10.1045,9.0458,0;-1.732,1.0006,0;-1.5129,-1.8772,0;9.222,4.541,0;5.7424,2.5475,0;2.814,2.4976,0;8.3543,4.0439,0;6.6101,3.0446,0;2.6038,-.4989,0;3.817,2.5999,0;10.0982,8.0458,0;-.8675,1.5031,0;-1.5143,-.8772,0;13.1272,6.2716,0;13.1399,7.7709,0;11.8256,5.5272,0;11.8422,8.5323,0;.8679,2.0134,0;.8677,-.9978,0;10.5219,4.7867,0;7.8147,4.9305,0;7.1716,4.9335,0;8.5237,2.5737,0;8.8463,3.13,0;6.4507,4.5202,0;6.1263,3.9662,0;7.1605,2.1611,0;7.8025,2.1608,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;9.4801,6.9732,0;8.9772,6.1088,0;8.7965,6.7924,0;10.6045,9.0427,0;9.6045,9.0489,0;10.1076,9.5458,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;8.9735,4.9749,0;9.4706,4.1072,0;5.991,2.1136,0;5.4939,2.9813,0;

Duplicates CHEMBL101361_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p0.sdf

Formula	C₂₈H₃₅N₃O₅
MW	493.6
InChIKey	NJTFNKZJGXSOMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	2.8564
PSA	64.99
MR	150.434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.37836
PM7_Total_Energy_ev	-5942.48726
PM7_Electronic_Energy_ev	-55485.20957
PM7_Dipole_Debye	4.30379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	502.37
PM7_COSMO_Volue_cubic_ang	603.6
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.6441619756838906
OPENEYE_Name	(3~{R},3~{a}~{S})-7,8-dimethoxy-3-[[4-[(~{E})-3-(2-methoxyphenyl)but-2-enyl]piperazin-1-yl]methyl]-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1ccc(c(c1)C(=CCN2CCN(CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)C)OC
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1CN1CCN(CC1)C/C=C(/c1ccccc1OC)C
InChI	1/C28H35N3O5/c1-19(20-7-5-6-8-23(20)32-2)9-10-30-11-13-31(14-12-30)17-27-22-18-35-24-16-26(34-4)25(33-3)15-21(24)28(22)29-36-27/h5-9,15-16,22,27H,10-14,17-18H2,1-4H3
InChI_3D	1S/C28H35N3O5/c1-19(20-7-5-6-8-23(20)32-2)9-10-30-11-13-31(14-12-30)17-27-22-18-35-24-16-26(34-4)25(33-3)15-21(24)28(22)29-36-27/h5-9,15-16,22,27H,10-14,17-18H2,1-4H3/b19-9+/t22-,27-/m0/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,4,14,27,16,17,18,19,5,6,28,20,15,8,7,21,10,9,11,12,22,13,29,30,31,34,35,36,32,33/E:(11,12)(13,14)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s7;d4s8;s5;s6d11;s7;;s8w14;;;s16;s17;;s13s20;s21;s15;;;;s14;s22;d13;s16s17s27;s18s19s28;s9s20;s22s29;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:12.6958,6.5243,0;12.705,7.5243,0;11.8281,6.0272,0;11.8376,8.0323,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;10.9607,6.5353,0;1.7371,0,0;10.9611,7.5404,0;0,1.0056,0;;2.6012,1.5124,0;10.0897,5.0381,0;10.093,6.0381,0;7.4914,4.5492,0;8.3538,3.0439,0;6.6193,4.0495,0;7.4817,2.5442,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;9.2287,6.541,0;10.1045,9.0458,0;-1.732,1.0006,0;-1.5129,-1.8772,0;9.222,4.541,0;5.7424,2.5475,0;2.814,2.4976,0;8.3543,4.0439,0;6.6101,3.0446,0;2.6038,-.4989,0;3.817,2.5999,0;10.0982,8.0458,0;-.8675,1.5031,0;-1.5143,-.8772,0;13.1272,6.2716,0;13.1399,7.7709,0;11.8256,5.5272,0;11.8422,8.5323,0;.8679,2.0134,0;.8677,-.9978,0;10.5219,4.7867,0;7.8147,4.9305,0;7.1716,4.9335,0;8.5237,2.5737,0;8.8463,3.13,0;6.4507,4.5202,0;6.1263,3.9662,0;7.1605,2.1611,0;7.8025,2.1608,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;9.4801,6.9732,0;8.9772,6.1088,0;8.7965,6.7924,0;10.6045,9.0427,0;9.6045,9.0489,0;10.1076,9.5458,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;8.9735,4.9749,0;9.4706,4.1072,0;5.991,2.1136,0;5.4939,2.9813,0;
Duplicates	CHEMBL101361_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p0.sdf