CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100879_p7 (922)

Formula C₂₅H₃₂N₃O₄S

MW 470.61

InChIKey JBOWHEDUACRXHK-KALHCTAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.1235

PSA 85.2

MR 142.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.55378

PM7_Total_Energy_ev -5408.81218

PM7_Electronic_Energy_ev -48420.29939

PM7_Dipole_Debye 6.61426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.9

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 480.44

PM7_COSMO_Volue_cubic_ang 564.86

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 10.9

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -7.417

PM7_Electronigativity_ev 7.417

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 7.897199109962676

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

SMILES c1cc(sc1)C(=CCN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)C

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(CC1)C/C=C(/c1cccs1)C

InChI 1/C25H31N3O4S/c1-17(24-5-4-12-33-24)6-7-27-8-10-28(11-9-27)15-23-19-16-31-20-14-22(30-3)21(29-2)13-18(20)25(19)26-32-23/h4-6,12-14,19,23H,7-11,15-16H2,1-3H3/p+1/fC25H32N3O4S/h28H/q+1

InChI_3D 1S/C25H31N3O4S/c1-17(24-5-4-12-33-24)6-7-27-8-10-28(11-9-27)15-23-19-16-31-20-14-22(30-3)21(29-2)13-18(20)25(19)26-32-23/h4-6,12-14,19,23H,7-11,15-16H2,1-3H3/p+1/b17-6+/t19-,23-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,12,24,14,15,16,17,5,3,4,25,18,13,6,19,7,8,9,20,10,11,26,27,28,31,32,29,30,33/E:(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;;s10w12;;;s14;s15;;s11s18;s19;s13;;;s12;s20;d11;s14s15s24;s16s17s25;s7s18;s20s26;s8s22;s9s23;s5s10;s1;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:10.0246,9.9162,0;9.408,9.127,0;.8679,1.5134,0;.8679,-.4978,0;10.9633,9.5718,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;9.9661,8.2954,0;2.6012,1.5124,0;8.6377,7.1839,0;9.6227,7.3561,0;6.9655,5.1359,0;8.5949,4.5403,0;6.6204,4.1919,0;8.2498,3.5963,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;10.2645,6.5892,0;-1.732,1.0006,0;-1.5129,-1.8772,0;8.2944,6.2447,0;5.7424,2.5475,0;2.814,2.4976,0;7.951,5.3054,0;7.2609,3.4174,0;2.6038,-.4989,0;3.817,2.5999,0;-.8675,1.5031,0;-1.5143,-.8772,0;10.9319,8.5719,0;9.8874,10.3971,0;8.9083,9.1451,0;.8679,2.0134,0;.8677,-.9978,0;11.3777,9.8516,0;8.3168,7.5673,0;6.9671,5.6359,0;6.4733,5.2239,0;9.0278,4.2901,0;8.9161,4.9234,0;6.1883,4.4433,0;6.297,3.8106,0;8.251,3.0963,0;8.7422,3.5097,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;10.6479,6.9101,0;9.881,6.2683,0;10.5853,6.2057,0;-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;8.764,6.073,0;7.8248,6.4163,0;5.4939,2.9813,0;5.991,2.1136,0;7.4321,2.9477,0;

Duplicates CHEMBL100879_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100879_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100879_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100879_p7.sdf

Formula	C₂₅H₃₂N₃O₄S
MW	470.61
InChIKey	JBOWHEDUACRXHK-KALHCTAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.1235
PSA	85.2
MR	142.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.55378
PM7_Total_Energy_ev	-5408.81218
PM7_Electronic_Energy_ev	-48420.29939
PM7_Dipole_Debye	6.61426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.9
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	480.44
PM7_COSMO_Volue_cubic_ang	564.86
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	10.9
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-7.417
PM7_Electronigativity_ev	7.417
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	7.897199109962676
OPENEYE_Name	(3~{R},3~{a}~{S})-7,8-dimethoxy-3-[[4-[(~{E})-3-(2-thienyl)but-2-enyl]piperazin-1-ium-1-yl]methyl]-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1cc(sc1)C(=CCN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)C
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(CC1)C/C=C(/c1cccs1)C
InChI	1/C25H31N3O4S/c1-17(24-5-4-12-33-24)6-7-27-8-10-28(11-9-27)15-23-19-16-31-20-14-22(30-3)21(29-2)13-18(20)25(19)26-32-23/h4-6,12-14,19,23H,7-11,15-16H2,1-3H3/p+1/fC25H32N3O4S/h28H/q+1
InChI_3D	1S/C25H31N3O4S/c1-17(24-5-4-12-33-24)6-7-27-8-10-28(11-9-27)15-23-19-16-31-20-14-22(30-3)21(29-2)13-18(20)25(19)26-32-23/h4-6,12-14,19,23H,7-11,15-16H2,1-3H3/p+1/b17-6+/t19-,23-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,12,24,14,15,16,17,5,3,4,25,18,13,6,19,7,8,9,20,10,11,26,27,28,31,32,29,30,33/E:(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;;s10w12;;;s14;s15;;s11s18;s19;s13;;;s12;s20;d11;s14s15s24;s16s17s25;s7s18;s20s26;s8s22;s9s23;s5s10;s1;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:10.0246,9.9162,0;9.408,9.127,0;.8679,1.5134,0;.8679,-.4978,0;10.9633,9.5718,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;9.9661,8.2954,0;2.6012,1.5124,0;8.6377,7.1839,0;9.6227,7.3561,0;6.9655,5.1359,0;8.5949,4.5403,0;6.6204,4.1919,0;8.2498,3.5963,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;10.2645,6.5892,0;-1.732,1.0006,0;-1.5129,-1.8772,0;8.2944,6.2447,0;5.7424,2.5475,0;2.814,2.4976,0;7.951,5.3054,0;7.2609,3.4174,0;2.6038,-.4989,0;3.817,2.5999,0;-.8675,1.5031,0;-1.5143,-.8772,0;10.9319,8.5719,0;9.8874,10.3971,0;8.9083,9.1451,0;.8679,2.0134,0;.8677,-.9978,0;11.3777,9.8516,0;8.3168,7.5673,0;6.9671,5.6359,0;6.4733,5.2239,0;9.0278,4.2901,0;8.9161,4.9234,0;6.1883,4.4433,0;6.297,3.8106,0;8.251,3.0963,0;8.7422,3.5097,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;10.6479,6.9101,0;9.881,6.2683,0;10.5853,6.2057,0;-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;8.764,6.073,0;7.8248,6.4163,0;5.4939,2.9813,0;5.991,2.1136,0;7.4321,2.9477,0;
Duplicates	CHEMBL100879_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100879_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100879_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100879_p7.sdf