CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101596_p0 (1698)

Formula C₂₅H₃₁N₃O₄S

MW 469.6

InChIKey IPLOTOHAAAUTMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 2.9093

PSA 84

MR 141.819

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.67804

PM7_Total_Energy_ev -5401.61716

PM7_Electronic_Energy_ev -47755.14916

PM7_Dipole_Debye 2.62813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 477.49

PM7_COSMO_Volue_cubic_ang 563.9

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.6283284447476127

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

SMILES c1cscc1C=C(C)CN2CCN(CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC

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

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/b17-10+/t20-,24-/m0/s1

AuxInfo 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0675,7.5311,0;.8679,1.5134,0;.8679,-.4978,0;12.0465,7.7343,0;11.8738,6.1237,0;1.7358,1.0056,0;10.9607,6.5353,0;1.7371,0,0;0,1.0056,0;;2.6012,1.5124,0;10.093,6.0381,0;10.0897,5.0381,0;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;10.9541,4.5353,0;-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;-.8675,1.5031,0;-1.5143,-.8772,0;12.5479,6.8686,0;10.6971,7.8669,0;.8679,2.0134,0;.8677,-.9978,0;12.2507,8.1907,0;11.9761,5.6343,0;9.6608,6.2896,0;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;11.2055,4.9675,0;10.7026,4.1031,0;11.3862,4.2838,0;-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 CHEMBL101596_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p0.sdf

Formula	C₂₅H₃₁N₃O₄S
MW	469.6
InChIKey	IPLOTOHAAAUTMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	2.9093
PSA	84
MR	141.819
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.67804
PM7_Total_Energy_ev	-5401.61716
PM7_Electronic_Energy_ev	-47755.14916
PM7_Dipole_Debye	2.62813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	477.49
PM7_COSMO_Volue_cubic_ang	563.9
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.6283284447476127
OPENEYE_Name	(3~{R},3~{a}~{S})-7,8-dimethoxy-3-[[4-[(~{E})-2-methyl-3-(3-thienyl)allyl]piperazin-1-yl]methyl]-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1cscc1C=C(C)CN2CCN(CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1CN1CCN(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
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/b17-10+/t20-,24-/m0/s1
AuxInfo	1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.0675,7.5311,0;.8679,1.5134,0;.8679,-.4978,0;12.0465,7.7343,0;11.8738,6.1237,0;1.7358,1.0056,0;10.9607,6.5353,0;1.7371,0,0;0,1.0056,0;;2.6012,1.5124,0;10.093,6.0381,0;10.0897,5.0381,0;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;10.9541,4.5353,0;-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;-.8675,1.5031,0;-1.5143,-.8772,0;12.5479,6.8686,0;10.6971,7.8669,0;.8679,2.0134,0;.8677,-.9978,0;12.2507,8.1907,0;11.9761,5.6343,0;9.6608,6.2896,0;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;11.2055,4.9675,0;10.7026,4.1031,0;11.3862,4.2838,0;-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	CHEMBL101596_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101596_p0.sdf