CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101596_p7 (1699)

Formula C₂₅H₃₂N₃O₄S

MW 470.61

InChIKey IPLOTOHAAAUTMK-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 3.75

logP 3.1235

PSA 85.2

MR 142.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.58594

PM7_Total_Energy_ev -5408.76297

PM7_Electronic_Energy_ev -48207.24799

PM7_Dipole_Debye 4.28598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.582

PM7_LUMO_Energy_ev -3.97

PM7_COSMO_Area_square_ang 481.35

PM7_COSMO_Volue_cubic_ang 566.49

PM7_Electron_Affinity_ev 3.97

PM7_Ionization_Energy_ev 10.582

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -7.276

PM7_Electronigativity_ev 7.276

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 8.006681185722927

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

SMILES c1cscc1C=C(C)CN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(CC1)C/C(=C/c1cscc1)/C

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

InChI_3D 1S/C25H31N3O4S/c1-17(10-18-4-9-33-16-18)13-27-5-7-28(8-6-27)14-24-20-15-31-21-12-23(30-3)22(29-2)11-19(21)25(20)26-32-24/h4,9-12,16,20,24H,5-8,13-15H2,1-3H3/p+1/b17-10+/t20-,24-/m0/s1

AuxInfo 1/1/N:21,22,23,1,14,15,16,17,4,12,2,3,24,25,18,5,13,7,6,19,8,9,10,20,11,26,27,28,31,32,29,30,33/E:(5,6)(7,8)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s1d5;d3s6;s2;s3d9;s6;s7;w12;;;s14;s15;;s11s18;s19;s13;;;s13;s20;d11;s14s15s24;s16s17s25;s8s18;s20s26;s9s22;s10s23;s4s5;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:10.9295,8.5689,0;.8679,1.5134,0;.8679,-.4978,0;10.9644,9.5682,0;9.4062,9.1258,0;1.7358,1.0056,0;9.9661,8.2954,0;1.7371,0,0;0,1.0056,0;;2.6012,1.5124,0;9.6227,7.3561,0;8.6377,7.1839,0;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;7.996,7.9508,0;-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;10.0264,9.9161,0;11.3231,8.2606,0;.8679,2.0134,0;.8677,-.9978,0;11.3797,9.8466,0;8.9065,9.1439,0;9.9436,6.9727,0;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;8.3795,8.2717,0;7.6125,7.6299,0;7.6751,8.3343,0;-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;7.8248,6.4163,0;8.764,6.073,0;5.991,2.1136,0;5.4939,2.9813,0;7.4321,2.9477,0;

Duplicates CHEMBL101596_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p7.sdf

Formula	C₂₅H₃₂N₃O₄S
MW	470.61
InChIKey	IPLOTOHAAAUTMK-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	3.75
logP	3.1235
PSA	85.2
MR	142.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.58594
PM7_Total_Energy_ev	-5408.76297
PM7_Electronic_Energy_ev	-48207.24799
PM7_Dipole_Debye	4.28598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.582
PM7_LUMO_Energy_ev	-3.97
PM7_COSMO_Area_square_ang	481.35
PM7_COSMO_Volue_cubic_ang	566.49
PM7_Electron_Affinity_ev	3.97
PM7_Ionization_Energy_ev	10.582
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-7.276
PM7_Electronigativity_ev	7.276
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	8.006681185722927
OPENEYE_Name	(3~{R},3~{a}~{S})-7,8-dimethoxy-3-[[4-[(~{E})-2-methyl-3-(3-thienyl)allyl]piperazin-1-ium-1-yl]methyl]-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1cscc1C=C(C)CN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(CC1)C/C(=C/c1cscc1)/C
InChI	1/C25H31N3O4S/c1-17(10-18-4-9-33-16-18)13-27-5-7-28(8-6-27)14-24-20-15-31-21-12-23(30-3)22(29-2)11-19(21)25(20)26-32-24/h4,9-12,16,20,24H,5-8,13-15H2,1-3H3/p+1/fC25H32N3O4S/h28H/q+1
InChI_3D	1S/C25H31N3O4S/c1-17(10-18-4-9-33-16-18)13-27-5-7-28(8-6-27)14-24-20-15-31-21-12-23(30-3)22(29-2)11-19(21)25(20)26-32-24/h4,9-12,16,20,24H,5-8,13-15H2,1-3H3/p+1/b17-10+/t20-,24-/m0/s1
AuxInfo	1/1/N:21,22,23,1,14,15,16,17,4,12,2,3,24,25,18,5,13,7,6,19,8,9,10,20,11,26,27,28,31,32,29,30,33/E:(5,6)(7,8)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s1d5;d3s6;s2;s3d9;s6;s7;w12;;;s14;s15;;s11s18;s19;s13;;;s13;s20;d11;s14s15s24;s16s17s25;s8s18;s20s26;s9s22;s10s23;s4s5;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:10.9295,8.5689,0;.8679,1.5134,0;.8679,-.4978,0;10.9644,9.5682,0;9.4062,9.1258,0;1.7358,1.0056,0;9.9661,8.2954,0;1.7371,0,0;0,1.0056,0;;2.6012,1.5124,0;9.6227,7.3561,0;8.6377,7.1839,0;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;7.996,7.9508,0;-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;10.0264,9.9161,0;11.3231,8.2606,0;.8679,2.0134,0;.8677,-.9978,0;11.3797,9.8466,0;8.9065,9.1439,0;9.9436,6.9727,0;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;8.3795,8.2717,0;7.6125,7.6299,0;7.6751,8.3343,0;-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;7.8248,6.4163,0;8.764,6.073,0;5.991,2.1136,0;5.4939,2.9813,0;7.4321,2.9477,0;
Duplicates	CHEMBL101596_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p7.sdf