CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189127_p7 (2531174)

Formula C₃₂H₃₈Cl₂NO₄

MW 571.56

InChIKey INJASJVXDYNIOZ-QZUYHAAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 8

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 6.5023

PSA 52.36

MR 157.514

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.54338

PM7_Total_Energy_ev -6336.5084

PM7_Electronic_Energy_ev -71945.86245

PM7_Dipole_Debye 19.12347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.094

PM7_LUMO_Energy_ev -3.334

PM7_COSMO_Area_square_ang 488.39

PM7_COSMO_Volue_cubic_ang 661.93

PM7_Electron_Affinity_ev 3.334

PM7_Ionization_Energy_ev 11.094

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -7.214

PM7_Electronigativity_ev 7.214

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 6.706417010309278

OPENEYE_Name (~{R})-[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{S})-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-(3,4-dichlorophenyl)methanol

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)(C)C(c8ccc(c(c8)Cl)Cl)O)OC)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@](C2)(C)[C@@H](c1ccc(c(c1)Cl)Cl)O)CC1CC1

InChI 1/C32H37Cl2NO4/c1-29(27(36)20-6-8-21(33)22(34)14-20)17-30-10-11-32(29,38-3)28-31(30)12-13-35(16-18-4-5-18)24(30)15-19-7-9-23(37-2)26(39-28)25(19)31/h6-9,14,18,24,27-28,36H,4-5,10-13,15-17H2,1-3H3/p+1/fC32H38Cl2NO4/h35H/q+1

InChI_3D 1S/C32H37Cl2NO4/c1-29(27(36)20-6-8-21(33)22(34)14-20)17-30-10-11-32(29,38-3)28-31(30)12-13-35(16-18-4-5-18)24(30)15-19-7-9-23(37-2)26(39-28)25(19)31/h6-9,14,18,24,27-28,36H,4-5,10-13,15-17H2,1-3H3/p+1/t24-,27-,28-,29+,30-,31+,32+/m1/s1

AuxInfo 1/1/N:28,29,30,14,15,2,1,4,3,16,17,18,20,5,13,31,19,21,6,8,11,12,10,22,7,9,32,23,27,25,24,26,38,39,33,35,36,37,34/E:(4,5)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d6;s2d5;s7;s3d9;s4;s5d11;s6;;s14;;s16;;;s18;s14s15;s13;;s7s18s23;s16s19s22s24;s17s23;s19s26;s27;;;s21;s8s27;s20s22s31;s9s23;s32;s10s29;s26s30;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s35;s33;/rC:4.8737,-5.2914,0;;5.8443,-5.0508,0;-.8675,.4975,0;.8675,1.5027,0;4.18,-4.571,0;4.4571,-3.6101,0;.8675,.4975,0;5.4277,-3.3696,0;6.1213,-4.09,0;-.8675,1.5027,0;0,2.0104,0;3.2094,-4.8115,0;-.3905,-6.0433,0;-.6679,-7.004,0;2.6032,-1.6461,0;3.2471,-.881,0;4.4571,-3.6101,0;2.6032,-1.6461,0;4.18,-4.571,0;.3049,-6.7645,0;2.5158,-4.0912,0;4.5723,-1.9962,0;3.9284,-2.7613,0;2.9438,-2.5863,0;4.2316,-1.056,0;3.2471,-.881,0;3.848,.7626,0;7.369,-2.8886,0;6.0023,1.048,0;1.7572,-5.788,0;1.7328,-.0038,0;3.2094,-4.8115,0;5.4989,-2.3722,0;1.2315,-.8691,0;7.092,-3.8495,0;5.3585,.2829,0;-1.735,2.0001,0;0,3.0104,0;4.7351,-5.7718,0;0,-.5,0;6.1911,-5.411,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4121,-5.2686,0;2.7945,-5.0905,0;-.8396,-5.8234,0;-.0962,-5.6391,0;-.6343,-7.5029,0;-1.165,-6.9507,0;2.1698,-1.8954,0;2.2823,-1.2626,0;2.8144,-.6303,0;3.4188,-.4114,0;4.7516,-3.2061,0;4.9062,-3.83,0;2.1698,-1.8954,0;2.2823,-1.2626,0;4.6772,-4.624,0;4.2142,-5.0698,0;.5073,-7.2217,0;2.0305,-4.2114,0;4.9325,-1.6494,0;4.3176,.5909,0;4.0197,1.2322,0;3.3784,.9343,0;6.8886,-2.7501,0;7.8494,-3.0271,0;7.5075,-2.4082,0;5.6198,1.37,0;6.3849,.7261,0;6.3243,1.4306,0;1.4782,-5.3731,0;2.0362,-6.2029,0;1.9834,.4289,0;.7315,-.8683,0;3.4121,-5.2686,0;

Duplicates CHEMBL5189127_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189127_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189127_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189127_p7.sdf

Formula	C₃₂H₃₈Cl₂NO₄
MW	571.56
InChIKey	INJASJVXDYNIOZ-QZUYHAAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	8
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	6.5023
PSA	52.36
MR	157.514
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.54338
PM7_Total_Energy_ev	-6336.5084
PM7_Electronic_Energy_ev	-71945.86245
PM7_Dipole_Debye	19.12347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.094
PM7_LUMO_Energy_ev	-3.334
PM7_COSMO_Area_square_ang	488.39
PM7_COSMO_Volue_cubic_ang	661.93
PM7_Electron_Affinity_ev	3.334
PM7_Ionization_Energy_ev	11.094
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-7.214
PM7_Electronigativity_ev	7.214
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	6.706417010309278
OPENEYE_Name	(~{R})-[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{S})-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-(3,4-dichlorophenyl)methanol
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)(C)C(c8ccc(c(c8)Cl)Cl)O)OC)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@](C2)(C)[C@@H](c1ccc(c(c1)Cl)Cl)O)CC1CC1
InChI	1/C32H37Cl2NO4/c1-29(27(36)20-6-8-21(33)22(34)14-20)17-30-10-11-32(29,38-3)28-31(30)12-13-35(16-18-4-5-18)24(30)15-19-7-9-23(37-2)26(39-28)25(19)31/h6-9,14,18,24,27-28,36H,4-5,10-13,15-17H2,1-3H3/p+1/fC32H38Cl2NO4/h35H/q+1
InChI_3D	1S/C32H37Cl2NO4/c1-29(27(36)20-6-8-21(33)22(34)14-20)17-30-10-11-32(29,38-3)28-31(30)12-13-35(16-18-4-5-18)24(30)15-19-7-9-23(37-2)26(39-28)25(19)31/h6-9,14,18,24,27-28,36H,4-5,10-13,15-17H2,1-3H3/p+1/t24-,27-,28-,29+,30-,31+,32+/m1/s1
AuxInfo	1/1/N:28,29,30,14,15,2,1,4,3,16,17,18,20,5,13,31,19,21,6,8,11,12,10,22,7,9,32,23,27,25,24,26,38,39,33,35,36,37,34/E:(4,5)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d6;s2d5;s7;s3d9;s4;s5d11;s6;;s14;;s16;;;s18;s14s15;s13;;s7s18s23;s16s19s22s24;s17s23;s19s26;s27;;;s21;s8s27;s20s22s31;s9s23;s32;s10s29;s26s30;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s35;s33;/rC:4.8737,-5.2914,0;;5.8443,-5.0508,0;-.8675,.4975,0;.8675,1.5027,0;4.18,-4.571,0;4.4571,-3.6101,0;.8675,.4975,0;5.4277,-3.3696,0;6.1213,-4.09,0;-.8675,1.5027,0;0,2.0104,0;3.2094,-4.8115,0;-.3905,-6.0433,0;-.6679,-7.004,0;2.6032,-1.6461,0;3.2471,-.881,0;4.4571,-3.6101,0;2.6032,-1.6461,0;4.18,-4.571,0;.3049,-6.7645,0;2.5158,-4.0912,0;4.5723,-1.9962,0;3.9284,-2.7613,0;2.9438,-2.5863,0;4.2316,-1.056,0;3.2471,-.881,0;3.848,.7626,0;7.369,-2.8886,0;6.0023,1.048,0;1.7572,-5.788,0;1.7328,-.0038,0;3.2094,-4.8115,0;5.4989,-2.3722,0;1.2315,-.8691,0;7.092,-3.8495,0;5.3585,.2829,0;-1.735,2.0001,0;0,3.0104,0;4.7351,-5.7718,0;0,-.5,0;6.1911,-5.411,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4121,-5.2686,0;2.7945,-5.0905,0;-.8396,-5.8234,0;-.0962,-5.6391,0;-.6343,-7.5029,0;-1.165,-6.9507,0;2.1698,-1.8954,0;2.2823,-1.2626,0;2.8144,-.6303,0;3.4188,-.4114,0;4.7516,-3.2061,0;4.9062,-3.83,0;2.1698,-1.8954,0;2.2823,-1.2626,0;4.6772,-4.624,0;4.2142,-5.0698,0;.5073,-7.2217,0;2.0305,-4.2114,0;4.9325,-1.6494,0;4.3176,.5909,0;4.0197,1.2322,0;3.3784,.9343,0;6.8886,-2.7501,0;7.8494,-3.0271,0;7.5075,-2.4082,0;5.6198,1.37,0;6.3849,.7261,0;6.3243,1.4306,0;1.4782,-5.3731,0;2.0362,-6.2029,0;1.9834,.4289,0;.7315,-.8683,0;3.4121,-5.2686,0;
Duplicates	CHEMBL5189127_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189127_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189127_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189127_p7.sdf