CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193168_s0_p0_t1 (2535637)

Formula C₃₈H₄₈Cl₂N₂O₆

MW 699.71

InChIKey ZDYFJYYPRSGPNY-XBAPRCSCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 96

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 3

XLogP3 0

XLogP 6.28

logP 8.7591

PSA 116.1

MR 202.476

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.38599

PM7_Total_Energy_ev -7979.42019

PM7_Electronic_Energy_ev -99881.05221

PM7_Dipole_Debye 27.53511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.273

PM7_LUMO_Energy_ev -6.236

PM7_COSMO_Area_square_ang 582.76

PM7_COSMO_Volue_cubic_ang 831.86

PM7_Electron_Affinity_ev 6.236

PM7_Ionization_Energy_ev 12.273

PM7_Energy_Gap_ev 6.037

PM7_Global_Hardness_ev 3.0185

PM7_Global_Softness_ev 0.3312903760145768

PM7_Chemical_Potential_ev -9.2545

PM7_Electronigativity_ev 9.2545

PM7_Back_Donation_Energy_ev -0.754625

PM7_Electrophilicity_ev 14.186809715090277

OPENEYE_Name [(1~{R})-4-methyl-1-(1,4,5,8-tetrahydroxy-2-naphthyl)pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{S},13~{R})-7-[(2,6-dichlorophenyl)methyl]-1,7-diazoniatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate

SMILES c1cc(c(c(c1)Cl)C[NH+]2CC3CCC[NH+]4C3C(C2CCCC(=O)OC(c5cc(c6c(c5O)c(ccc6O)O)O)CC=C(C)C)CCC4)Cl

Canonical_SMILES O=C(O[C@@H](c1cc(O)c2c(c1O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1[N@@H+](Cc2c(Cl)cccc2Cl)C[C@H]2[C@@H]3[C@H]1CCC[N@H+]3CCC2

InChI 1/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,19,23-24,29,33,37,43-45,47H,4-8,11-12,16-18,20-21H2,1-2H3/p+2/fC38H48Cl2N2O6/h41-42H/q+2

InChI_3D 1S/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,19,23-24,29,33,37,43-45,47H,4-8,11-12,16-18,20-21H2,1-2H3/p+2/t23-,24-,29-,33+,37+/m0/s1

AuxInfo 1/1/N:31,32,1,37,20,21,22,23,4,5,36,35,17,2,3,34,24,25,6,26,33,18,27,28,9,10,15,16,30,11,12,13,38,19,7,8,29,14,47,48,39,40,42,43,44,41,45,46/E:(1,2)(9,10)(27,28)(39,40)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s7;s6;;s2d7;s3d8;d6s7;s8d9;s4d10;d5s10;;d17;;;;s20;s21;s20;s21;;s22s26;s23;s27s28;s28;s18;s18;s10;s17;s19;s30;s35s36;s9s34;s24s25s29;s26s30s33;d19;s11;s12;s13;s14;s19s38;s15;s16;s1;s2;s3;s4;s5;s6;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s42;s43;s44;s45;/rC:-1.264,6.691,0;8.7271,9.1612,0;9.3648,8.3835,0;-1.6113,5.7532,0;-.2727,6.8571,0;6.0416,6.9561,0;7.3839,8.0597,0;8.0226,7.2828,0;6.6804,6.1792,0;.0141,5.146,0;7.7403,8.9957,0;9.0157,7.4405,0;6.3974,7.8958,0;7.6748,6.3423,0;-.9773,4.9798,0;.3714,6.0855,0;5.6234,3.3716,0;6.2577,2.5985,0;4.6191,4.9614,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;7.2443,2.7614,0;5.9053,1.6627,0;.6481,4.3726,0;5.9757,4.3075,0;3.6832,5.3137,0;2.9785,3.442,0;3.3309,4.3778,0;6.328,5.2434,0;1.7371,0,0;1.7576,3.0193,0;4.7819,3.9747,0;7.1065,9.7692,0;9.6498,6.6673,0;5.7634,8.6692,0;8.311,5.5707,0;5.3922,5.5957,0;-1.3286,4.0436,0;1.3577,6.2508,0;-1.5827,7.0762,0;8.9027,9.6293,0;9.8579,8.4662,0;-2.1044,5.6705,0;-.0991,7.326,0;5.5483,6.8749,0;5.13,3.2902,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;3.1175,2.4134,0;7.1629,3.2547,0;7.3257,2.268,0;7.7377,2.8428,0;6.3733,1.4865,0;5.4374,1.8388,0;5.7292,1.1947,0;1.0348,4.6896,0;.2614,4.0556,0;6.4436,4.1313,0;5.5078,4.4837,0;3.2153,5.4899,0;3.8594,5.7817,0;2.5106,3.6181,0;3.4465,3.2658,0;3.7988,4.2017,0;2.8629,4.554,0;6.796,5.0672,0;1.3045,.2506,0;2.0831,3.3988,0;7.2829,10.237,0;10.1432,6.7486,0;5.9397,9.137,0;8.8041,5.6533,0;

Duplicates CHEMBL5193168_s0_p0_t1;CHEMBL5193168_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t1.sdf

Formula	C₃₈H₄₈Cl₂N₂O₆
MW	699.71
InChIKey	ZDYFJYYPRSGPNY-XBAPRCSCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	96
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	3
XLogP3	0
XLogP	6.28
logP	8.7591
PSA	116.1
MR	202.476
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.38599
PM7_Total_Energy_ev	-7979.42019
PM7_Electronic_Energy_ev	-99881.05221
PM7_Dipole_Debye	27.53511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.273
PM7_LUMO_Energy_ev	-6.236
PM7_COSMO_Area_square_ang	582.76
PM7_COSMO_Volue_cubic_ang	831.86
PM7_Electron_Affinity_ev	6.236
PM7_Ionization_Energy_ev	12.273
PM7_Energy_Gap_ev	6.037
PM7_Global_Hardness_ev	3.0185
PM7_Global_Softness_ev	0.3312903760145768
PM7_Chemical_Potential_ev	-9.2545
PM7_Electronigativity_ev	9.2545
PM7_Back_Donation_Energy_ev	-0.754625
PM7_Electrophilicity_ev	14.186809715090277
OPENEYE_Name	[(1~{R})-4-methyl-1-(1,4,5,8-tetrahydroxy-2-naphthyl)pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{S},13~{R})-7-[(2,6-dichlorophenyl)methyl]-1,7-diazoniatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate
SMILES	c1cc(c(c(c1)Cl)C[NH+]2CC3CCC[NH+]4C3C(C2CCCC(=O)OC(c5cc(c6c(c5O)c(ccc6O)O)O)CC=C(C)C)CCC4)Cl
Canonical_SMILES	O=C(O[C@@H](c1cc(O)c2c(c1O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1[N@@H+](Cc2c(Cl)cccc2Cl)C[C@H]2[C@@H]3[C@H]1CCC[N@H+]3CCC2
InChI	1/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,19,23-24,29,33,37,43-45,47H,4-8,11-12,16-18,20-21H2,1-2H3/p+2/fC38H48Cl2N2O6/h41-42H/q+2
InChI_3D	1S/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,19,23-24,29,33,37,43-45,47H,4-8,11-12,16-18,20-21H2,1-2H3/p+2/t23-,24-,29-,33+,37+/m0/s1
AuxInfo	1/1/N:31,32,1,37,20,21,22,23,4,5,36,35,17,2,3,34,24,25,6,26,33,18,27,28,9,10,15,16,30,11,12,13,38,19,7,8,29,14,47,48,39,40,42,43,44,41,45,46/E:(1,2)(9,10)(27,28)(39,40)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s7;s6;;s2d7;s3d8;d6s7;s8d9;s4d10;d5s10;;d17;;;;s20;s21;s20;s21;;s22s26;s23;s27s28;s28;s18;s18;s10;s17;s19;s30;s35s36;s9s34;s24s25s29;s26s30s33;d19;s11;s12;s13;s14;s19s38;s15;s16;s1;s2;s3;s4;s5;s6;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s42;s43;s44;s45;/rC:-1.264,6.691,0;8.7271,9.1612,0;9.3648,8.3835,0;-1.6113,5.7532,0;-.2727,6.8571,0;6.0416,6.9561,0;7.3839,8.0597,0;8.0226,7.2828,0;6.6804,6.1792,0;.0141,5.146,0;7.7403,8.9957,0;9.0157,7.4405,0;6.3974,7.8958,0;7.6748,6.3423,0;-.9773,4.9798,0;.3714,6.0855,0;5.6234,3.3716,0;6.2577,2.5985,0;4.6191,4.9614,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;7.2443,2.7614,0;5.9053,1.6627,0;.6481,4.3726,0;5.9757,4.3075,0;3.6832,5.3137,0;2.9785,3.442,0;3.3309,4.3778,0;6.328,5.2434,0;1.7371,0,0;1.7576,3.0193,0;4.7819,3.9747,0;7.1065,9.7692,0;9.6498,6.6673,0;5.7634,8.6692,0;8.311,5.5707,0;5.3922,5.5957,0;-1.3286,4.0436,0;1.3577,6.2508,0;-1.5827,7.0762,0;8.9027,9.6293,0;9.8579,8.4662,0;-2.1044,5.6705,0;-.0991,7.326,0;5.5483,6.8749,0;5.13,3.2902,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;3.1175,2.4134,0;7.1629,3.2547,0;7.3257,2.268,0;7.7377,2.8428,0;6.3733,1.4865,0;5.4374,1.8388,0;5.7292,1.1947,0;1.0348,4.6896,0;.2614,4.0556,0;6.4436,4.1313,0;5.5078,4.4837,0;3.2153,5.4899,0;3.8594,5.7817,0;2.5106,3.6181,0;3.4465,3.2658,0;3.7988,4.2017,0;2.8629,4.554,0;6.796,5.0672,0;1.3045,.2506,0;2.0831,3.3988,0;7.2829,10.237,0;10.1432,6.7486,0;5.9397,9.137,0;8.8041,5.6533,0;
Duplicates	CHEMBL5193168_s0_p0_t1;CHEMBL5193168_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t1.sdf