CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101411_p0 (1490)

Formula C₂₆H₃₀ClN₃O₄

MW 483.99

InChIKey HJACXCAXDLNLEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

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 4.61

logP 3.1111

PSA 55.76

MR 144.145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.4459

PM7_Total_Energy_ev -5601.23488

PM7_Electronic_Energy_ev -48584.44046

PM7_Dipole_Debye 3.31852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 491.13

PM7_COSMO_Volue_cubic_ang 569.96

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.7366041391325244

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

SMILES c1cc(ccc1C=CCN2CCN(CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)Cl

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1CN1CCN(CC1)C/C=C/c1ccc(cc1)Cl

InChI 1/C26H30ClN3O4/c1-31-23-14-20-22(15-24(23)32-2)33-17-21-25(34-28-26(20)21)16-30-12-10-29(11-13-30)9-3-4-18-5-7-19(27)8-6-18/h3-8,14-15,21,25H,9-13,16-17H2,1-2H3

InChI_3D 1S/C26H30ClN3O4/c1-31-23-14-20-22(15-24(23)32-2)33-17-21-25(34-28-26(20)21)16-30-12-10-29(11-13-30)9-3-4-18-5-7-19(27)8-6-18/h3-8,14-15,21,25H,9-13,16-17H2,1-2H3/b4-3+/t21-,25-/m0/s1

AuxInfo 1/0/N:23,24,15,14,1,2,3,4,25,16,17,18,19,5,6,26,20,8,12,7,21,9,10,11,22,13,34,27,28,29,32,33,30,31/E:(5,6)(7,8)(10,11)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s5;s6d10;s3d4;s7;s8;w14;;;s16;s17;;s13s20;s21;;;s15;s22;d13;s16s17s25;s18s19s26;s9s20;s22s27;s10s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:10.9611,7.5353,0;11.8236,6.0299,0;11.8333,8.035,0;12.6958,6.5296,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;10.9607,6.5353,0;1.7371,0,0;0,1.0056,0;;12.7051,7.5347,0;2.6012,1.5124,0;10.093,6.0381,0;10.0897,5.0381,0;8.3538,3.0439,0;7.4914,4.5492,0;7.4817,2.5442,0;6.6193,4.0495,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;-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;13.5728,8.0318,0;10.5286,7.7861,0;11.8212,5.5299,0;11.8335,8.535,0;13.1272,6.2769,0;.8679,2.0134,0;.8677,-.9978,0;9.6608,6.2896,0;10.5219,4.7867,0;8.8463,3.13,0;8.5237,2.5737,0;7.1716,4.9335,0;7.8147,4.9305,0;7.8025,2.1608,0;7.1605,2.1611,0;6.1263,3.9662,0;6.4507,4.5202,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;-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;9.4706,4.1072,0;8.9735,4.9749,0;5.4939,2.9813,0;5.991,2.1136,0;

Duplicates CHEMBL101411_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p0.sdf

Formula	C₂₆H₃₀ClN₃O₄
MW	483.99
InChIKey	HJACXCAXDLNLEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
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	4.61
logP	3.1111
PSA	55.76
MR	144.145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.4459
PM7_Total_Energy_ev	-5601.23488
PM7_Electronic_Energy_ev	-48584.44046
PM7_Dipole_Debye	3.31852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	491.13
PM7_COSMO_Volue_cubic_ang	569.96
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.7366041391325244
OPENEYE_Name	(3~{R},3~{a}~{S})-3-[[4-[(~{E})-3-(4-chlorophenyl)allyl]piperazin-1-yl]methyl]-7,8-dimethoxy-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1cc(ccc1C=CCN2CCN(CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)Cl
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1CN1CCN(CC1)C/C=C/c1ccc(cc1)Cl
InChI	1/C26H30ClN3O4/c1-31-23-14-20-22(15-24(23)32-2)33-17-21-25(34-28-26(20)21)16-30-12-10-29(11-13-30)9-3-4-18-5-7-19(27)8-6-18/h3-8,14-15,21,25H,9-13,16-17H2,1-2H3
InChI_3D	1S/C26H30ClN3O4/c1-31-23-14-20-22(15-24(23)32-2)33-17-21-25(34-28-26(20)21)16-30-12-10-29(11-13-30)9-3-4-18-5-7-19(27)8-6-18/h3-8,14-15,21,25H,9-13,16-17H2,1-2H3/b4-3+/t21-,25-/m0/s1
AuxInfo	1/0/N:23,24,15,14,1,2,3,4,25,16,17,18,19,5,6,26,20,8,12,7,21,9,10,11,22,13,34,27,28,29,32,33,30,31/E:(5,6)(7,8)(10,11)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s5;s6d10;s3d4;s7;s8;w14;;;s16;s17;;s13s20;s21;;;s15;s22;d13;s16s17s25;s18s19s26;s9s20;s22s27;s10s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:10.9611,7.5353,0;11.8236,6.0299,0;11.8333,8.035,0;12.6958,6.5296,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;10.9607,6.5353,0;1.7371,0,0;0,1.0056,0;;12.7051,7.5347,0;2.6012,1.5124,0;10.093,6.0381,0;10.0897,5.0381,0;8.3538,3.0439,0;7.4914,4.5492,0;7.4817,2.5442,0;6.6193,4.0495,0;3.4748,.0022,0;3.4726,1.0054,0;4.224,1.6775,0;-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;13.5728,8.0318,0;10.5286,7.7861,0;11.8212,5.5299,0;11.8335,8.535,0;13.1272,6.2769,0;.8679,2.0134,0;.8677,-.9978,0;9.6608,6.2896,0;10.5219,4.7867,0;8.8463,3.13,0;8.5237,2.5737,0;7.1716,4.9335,0;7.8147,4.9305,0;7.8025,2.1608,0;7.1605,2.1611,0;6.1263,3.9662,0;6.4507,4.5202,0;3.9671,.0895,0;3.6457,-.4677,0;3.0394,.7556,0;4.5166,1.272,0;-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;9.4706,4.1072,0;8.9735,4.9749,0;5.4939,2.9813,0;5.991,2.1136,0;
Duplicates	CHEMBL101411_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p0.sdf