CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101361_p7 (1439)

Formula C₂₈H₃₆N₃O₅

MW 494.61

InChIKey NJTFNKZJGXSOMJ-BDDOJOQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.0706

PSA 66.19

MR 151.397

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.13555

PM7_Total_Energy_ev -5949.85602

PM7_Electronic_Energy_ev -55870.23681

PM7_Dipole_Debye 5.98101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.943

PM7_LUMO_Energy_ev -3.829

PM7_COSMO_Area_square_ang 512.87

PM7_COSMO_Volue_cubic_ang 608.26

PM7_Electron_Affinity_ev 3.829

PM7_Ionization_Energy_ev 10.943

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -7.386

PM7_Electronigativity_ev 7.386

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 7.668399775091369

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

SMILES c1ccc(c(c1)C(=CCN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)C)OC

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(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/p+1/fC28H36N3O5/h31H/q+1

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/p+1/b19-9+/t22-,27-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:14.1592,2.1698,0;14.5018,1.2303,0;13.1753,2.3486,0;13.8539,.4618,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;12.5274,1.5801,0;1.7371,0,0;12.8634,.6328,0;0,1.0056,0;;2.6012,1.5124,0;11.2064,2.7004,0;11.5435,1.7589,0;8.594,2.2935,0;8.9042,4.0004,0;7.6051,2.4733,0;7.9153,4.1801,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;10.8967,.9962,0;12.5588,-1.0723,0;-1.732,1.0006,0;-1.5129,-1.8772,0;10.2226,2.8792,0;5.7424,2.5475,0;2.814,2.4976,0;9.2387,3.058,0;7.2609,3.4174,0;2.6038,-.4989,0;3.817,2.5999,0;12.2189,-.1318,0;-.8675,1.5031,0;-1.5143,-.8772,0;14.4815,2.5521,0;14.9942,1.1431,0;13.0061,2.8191,0;14.0253,-.0079,0;.8679,2.0134,0;.8677,-.9978,0;11.5298,3.0817,0;9.0262,2.0421,0;8.421,1.8244,0;8.9073,4.5004,0;9.3972,4.0837,0;7.6034,1.9733,0;7.1126,2.3871,0;7.4846,4.434,0;8.0897,4.6487,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;10.5154,1.3196,0;11.2781,.6728,0;10.5733,.6149,0;13.029,-.9024,0;12.0885,-1.2422,0;12.7287,-1.5425,0;-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;10.1332,2.3872,0;10.312,3.3711,0;5.991,2.1136,0;5.4939,2.9813,0;6.9422,3.8027,0;

Duplicates CHEMBL101361_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p7.sdf

Formula	C₂₈H₃₆N₃O₅
MW	494.61
InChIKey	NJTFNKZJGXSOMJ-BDDOJOQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.0706
PSA	66.19
MR	151.397
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.13555
PM7_Total_Energy_ev	-5949.85602
PM7_Electronic_Energy_ev	-55870.23681
PM7_Dipole_Debye	5.98101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.943
PM7_LUMO_Energy_ev	-3.829
PM7_COSMO_Area_square_ang	512.87
PM7_COSMO_Volue_cubic_ang	608.26
PM7_Electron_Affinity_ev	3.829
PM7_Ionization_Energy_ev	10.943
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-7.386
PM7_Electronigativity_ev	7.386
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	7.668399775091369
OPENEYE_Name	(3~{R},3~{a}~{S})-7,8-dimethoxy-3-[[4-[(~{E})-3-(2-methoxyphenyl)but-2-enyl]piperazin-1-ium-1-yl]methyl]-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1ccc(c(c1)C(=CCN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)C)OC
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(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/p+1/fC28H36N3O5/h31H/q+1
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/p+1/b19-9+/t22-,27-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:14.1592,2.1698,0;14.5018,1.2303,0;13.1753,2.3486,0;13.8539,.4618,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;12.5274,1.5801,0;1.7371,0,0;12.8634,.6328,0;0,1.0056,0;;2.6012,1.5124,0;11.2064,2.7004,0;11.5435,1.7589,0;8.594,2.2935,0;8.9042,4.0004,0;7.6051,2.4733,0;7.9153,4.1801,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;10.8967,.9962,0;12.5588,-1.0723,0;-1.732,1.0006,0;-1.5129,-1.8772,0;10.2226,2.8792,0;5.7424,2.5475,0;2.814,2.4976,0;9.2387,3.058,0;7.2609,3.4174,0;2.6038,-.4989,0;3.817,2.5999,0;12.2189,-.1318,0;-.8675,1.5031,0;-1.5143,-.8772,0;14.4815,2.5521,0;14.9942,1.1431,0;13.0061,2.8191,0;14.0253,-.0079,0;.8679,2.0134,0;.8677,-.9978,0;11.5298,3.0817,0;9.0262,2.0421,0;8.421,1.8244,0;8.9073,4.5004,0;9.3972,4.0837,0;7.6034,1.9733,0;7.1126,2.3871,0;7.4846,4.434,0;8.0897,4.6487,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;10.5154,1.3196,0;11.2781,.6728,0;10.5733,.6149,0;13.029,-.9024,0;12.0885,-1.2422,0;12.7287,-1.5425,0;-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;10.1332,2.3872,0;10.312,3.3711,0;5.991,2.1136,0;5.4939,2.9813,0;6.9422,3.8027,0;
Duplicates	CHEMBL101361_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101361_p7.sdf