CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101411_p7 (1491)

Formula C₂₆H₃₁ClN₃O₄

MW 485

InChIKey HJACXCAXDLNLEL-HPPMIDRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

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 4.61

logP 3.3253

PSA 56.96

MR 145.108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.82864

PM7_Total_Energy_ev -5608.29463

PM7_Electronic_Energy_ev -49030.63141

PM7_Dipole_Debye 3.50238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.275

PM7_LUMO_Energy_ev -4.045

PM7_COSMO_Area_square_ang 495.3

PM7_COSMO_Volue_cubic_ang 574.95

PM7_Electron_Affinity_ev 4.045

PM7_Ionization_Energy_ev 11.275

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -7.66

PM7_Electronigativity_ev 7.66

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 8.115573997233748

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

SMILES c1cc(ccc1C=CCN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)Cl

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(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/p+1/fC26H31ClN3O4/h30H/q+1

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/p+1/b4-3+/t21-,25-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:13.4817,4.0488,0;13.1715,2.3417,0;14.4707,3.869,0;14.1605,2.162,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;12.8371,3.2842,0;1.7371,0,0;0,1.0056,0;;14.8151,2.9247,0;2.6012,1.5124,0;11.8532,3.463,0;11.2064,2.7004,0;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;-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;-.8675,1.5031,0;-1.5143,-.8772,0;15.799,2.7459,0;13.3125,4.5193,0;12.8475,1.9609,0;14.793,4.2513,0;14.3276,1.6908,0;.8679,2.0134,0;.8677,-.9978,0;11.6847,3.9338,0;11.375,2.2296,0;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;-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;5.4939,2.9813,0;5.991,2.1136,0;6.9422,3.8027,0;

Duplicates CHEMBL101411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p7.sdf

Formula	C₂₆H₃₁ClN₃O₄
MW	485
InChIKey	HJACXCAXDLNLEL-HPPMIDRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
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	4.61
logP	3.3253
PSA	56.96
MR	145.108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.82864
PM7_Total_Energy_ev	-5608.29463
PM7_Electronic_Energy_ev	-49030.63141
PM7_Dipole_Debye	3.50238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.275
PM7_LUMO_Energy_ev	-4.045
PM7_COSMO_Area_square_ang	495.3
PM7_COSMO_Volue_cubic_ang	574.95
PM7_Electron_Affinity_ev	4.045
PM7_Ionization_Energy_ev	11.275
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-7.66
PM7_Electronigativity_ev	7.66
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	8.115573997233748
OPENEYE_Name	(3~{R},3~{a}~{S})-3-[[4-[(~{E})-3-(4-chlorophenyl)allyl]piperazin-1-ium-1-yl]methyl]-7,8-dimethoxy-3~{a},4-dihydro-3~{H}-chromeno[4,3-c]isoxazole
SMILES	c1cc(ccc1C=CCN2CC[NH+](CC2)CC3C4C(=NO3)c5cc(c(cc5OC4)OC)OC)Cl
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1C2=NO[C@H]1C[N@@H+]1CCN(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/p+1/fC26H31ClN3O4/h30H/q+1
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/p+1/b4-3+/t21-,25-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:13.4817,4.0488,0;13.1715,2.3417,0;14.4707,3.869,0;14.1605,2.162,0;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;12.8371,3.2842,0;1.7371,0,0;0,1.0056,0;;14.8151,2.9247,0;2.6012,1.5124,0;11.8532,3.463,0;11.2064,2.7004,0;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;-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;-.8675,1.5031,0;-1.5143,-.8772,0;15.799,2.7459,0;13.3125,4.5193,0;12.8475,1.9609,0;14.793,4.2513,0;14.3276,1.6908,0;.8679,2.0134,0;.8677,-.9978,0;11.6847,3.9338,0;11.375,2.2296,0;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;-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;5.4939,2.9813,0;5.991,2.1136,0;6.9422,3.8027,0;
Duplicates	CHEMBL101411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101411_p7.sdf