CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104243_s0 (4398)

Formula C₂₇H₃₄Cl₂N₂O₁₁

MW 633.48

InChIKey GFZUODGANJMKAL-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.33

logP 3.1735

PSA 160.25

MR 145.688

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.68995

PM7_Total_Energy_ev -7928.82588

PM7_Electronic_Energy_ev -81467.60441

PM7_Dipole_Debye 2.23669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 584.71

PM7_COSMO_Volue_cubic_ang 711.95

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.912120891223314

OPENEYE_Name [(5~{R},6~{R},7~{R},8~{R})-6-[(2-chloroacetyl)carbamoyloxy]-7-methoxy-2,2-dimethyl-6-[(2~{R},3~{S})-3-(3-phenylpropyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroacetyl)carbamate

SMILES c1ccc(cc1)CCCC2C(O2)C3(C(C(COC34COC(O4)(C)C)OC(=O)NC(=O)CCl)OC)OC(=O)NC(=O)CCl

Canonical_SMILES ClCC(=O)NC(=O)O[C@@]1([C@@H]2O[C@H]2CCCc2ccccc2)[C@H](OC)[C@@H](CO[C@]21COC(O2)(C)C)OC(=O)NC(=O)CCl

InChI 1/C27H34Cl2N2O11/c1-25(2)38-15-26(42-25)27(41-24(35)31-20(33)13-29,22-17(39-22)11-7-10-16-8-5-4-6-9-16)21(36-3)18(14-37-26)40-23(34)30-19(32)12-28/h4-6,8-9,17-18,21-22H,7,10-15H2,1-3H3,(H,30,32,34)(H,31,33,35)/f/h30-31H

InChI_3D 1S/C27H34Cl2N2O11/c1-25(2)38-15-26(42-25)27(41-24(35)31-20(33)13-29,22-17(39-22)11-7-10-16-8-5-4-6-9-16)21(36-3)18(14-37-26)40-23(34)30-19(32)12-28/h4-6,8-9,17-18,21-22H,7,10-15H2,1-3H3,(H,30,32,34)(H,31,33,35)/t17-,18+,21+,22+,26+,27+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,27,4,5,23,26,24,25,11,12,6,16,14,7,8,15,13,9,10,19,18,17,41,42,28,29,30,31,32,33,40,34,35,36,38,39,37/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s11;s14;s13;s13s15;s12s17;;s19;s19;;s6;s7;s8;s16;s23s26;s7s9;s8s10;d7;d8;d9;d10;s11s18;s12s19;s13s16;s18s19;s9s14;s10s17;s15s22;s24;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:4.0427,8.3718,0;3.1016,8.0338,0;4.8098,7.7302,0;2.9256,7.0442,0;4.6338,6.7405,0;3.6908,6.3925,0;-3.9832,-1.0937,0;-.8364,4.2698,0;-2.2783,-.7886,0;.2753,2.9416,0;.5073,-.869,0;2.6088,.8144,0;3.1623,1.469,0;;.5073,.8746,0;2.9907,2.4542,0;1.5163,.8746,0;2.0197,-.0049,0;3.575,-.5016,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;3.5158,5.4079,0;-4.7477,-1.7384,0;-1.0088,5.2548,0;3.1657,3.4388,0;3.3408,4.4233,0;-3.0427,-1.4334,0;.1029,3.9266,0;-4.1594,-.1094,0;-1.6032,3.628,0;-2.4544,.1957,0;-.4915,2.2998,0;1.5163,-.869,0;3.57,.5074,0;3.9318,2.1106,0;2.617,-.8182,0;-1.3377,-1.1283,0;1.2146,2.5984,0;-1.1364,1.4753,0;-5.5121,-2.3832,0;-1.1812,6.2398,0;4.1303,8.8641,0;2.7195,8.3563,0;5.2796,7.9012,0;2.455,6.8752,0;5.0173,6.4197,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;3.411,1.0353,0;-.3831,.3213,0;.5945,1.3669,0;2.4907,2.4551,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;3.0235,5.4954,0;4.0081,5.3204,0;-4.4253,-2.1206,0;-5.07,-1.3562,0;-.5163,5.341,0;-1.5013,5.1686,0;3.658,3.3512,0;2.6735,3.5263,0;2.8485,4.5108,0;3.8331,4.3358,0;-2.9546,-1.9255,0;.4863,4.2475,0;

Duplicates CHEMBL104243_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104243_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104243_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104243_s0.sdf

Formula	C₂₇H₃₄Cl₂N₂O₁₁
MW	633.48
InChIKey	GFZUODGANJMKAL-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.33
logP	3.1735
PSA	160.25
MR	145.688
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.68995
PM7_Total_Energy_ev	-7928.82588
PM7_Electronic_Energy_ev	-81467.60441
PM7_Dipole_Debye	2.23669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	584.71
PM7_COSMO_Volue_cubic_ang	711.95
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.912120891223314
OPENEYE_Name	[(5~{R},6~{R},7~{R},8~{R})-6-[(2-chloroacetyl)carbamoyloxy]-7-methoxy-2,2-dimethyl-6-[(2~{R},3~{S})-3-(3-phenylpropyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroacetyl)carbamate
SMILES	c1ccc(cc1)CCCC2C(O2)C3(C(C(COC34COC(O4)(C)C)OC(=O)NC(=O)CCl)OC)OC(=O)NC(=O)CCl
Canonical_SMILES	ClCC(=O)NC(=O)O[C@@]1([C@@H]2O[C@H]2CCCc2ccccc2)[C@H](OC)[C@@H](CO[C@]21COC(O2)(C)C)OC(=O)NC(=O)CCl
InChI	1/C27H34Cl2N2O11/c1-25(2)38-15-26(42-25)27(41-24(35)31-20(33)13-29,22-17(39-22)11-7-10-16-8-5-4-6-9-16)21(36-3)18(14-37-26)40-23(34)30-19(32)12-28/h4-6,8-9,17-18,21-22H,7,10-15H2,1-3H3,(H,30,32,34)(H,31,33,35)/f/h30-31H
InChI_3D	1S/C27H34Cl2N2O11/c1-25(2)38-15-26(42-25)27(41-24(35)31-20(33)13-29,22-17(39-22)11-7-10-16-8-5-4-6-9-16)21(36-3)18(14-37-26)40-23(34)30-19(32)12-28/h4-6,8-9,17-18,21-22H,7,10-15H2,1-3H3,(H,30,32,34)(H,31,33,35)/t17-,18+,21+,22+,26+,27+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,27,4,5,23,26,24,25,11,12,6,16,14,7,8,15,13,9,10,19,18,17,41,42,28,29,30,31,32,33,40,34,35,36,38,39,37/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s11;s14;s13;s13s15;s12s17;;s19;s19;;s6;s7;s8;s16;s23s26;s7s9;s8s10;d7;d8;d9;d10;s11s18;s12s19;s13s16;s18s19;s9s14;s10s17;s15s22;s24;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:4.0427,8.3718,0;3.1016,8.0338,0;4.8098,7.7302,0;2.9256,7.0442,0;4.6338,6.7405,0;3.6908,6.3925,0;-3.9832,-1.0937,0;-.8364,4.2698,0;-2.2783,-.7886,0;.2753,2.9416,0;.5073,-.869,0;2.6088,.8144,0;3.1623,1.469,0;;.5073,.8746,0;2.9907,2.4542,0;1.5163,.8746,0;2.0197,-.0049,0;3.575,-.5016,0;5.3145,-.31,0;3.7878,-1.4787,0;-2.0756,1.8186,0;3.5158,5.4079,0;-4.7477,-1.7384,0;-1.0088,5.2548,0;3.1657,3.4388,0;3.3408,4.4233,0;-3.0427,-1.4334,0;.1029,3.9266,0;-4.1594,-.1094,0;-1.6032,3.628,0;-2.4544,.1957,0;-.4915,2.2998,0;1.5163,-.869,0;3.57,.5074,0;3.9318,2.1106,0;2.617,-.8182,0;-1.3377,-1.1283,0;1.2146,2.5984,0;-1.1364,1.4753,0;-5.5121,-2.3832,0;-1.1812,6.2398,0;4.1303,8.8641,0;2.7195,8.3563,0;5.2796,7.9012,0;2.455,6.8752,0;5.0173,6.4197,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;3.411,1.0353,0;-.3831,.3213,0;.5945,1.3669,0;2.4907,2.4551,0;5.2597,.187,0;5.3692,-.807,0;5.8115,-.2553,0;4.2763,-1.3723,0;3.2993,-1.5851,0;3.8942,-1.9672,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;3.0235,5.4954,0;4.0081,5.3204,0;-4.4253,-2.1206,0;-5.07,-1.3562,0;-.5163,5.341,0;-1.5013,5.1686,0;3.658,3.3512,0;2.6735,3.5263,0;2.8485,4.5108,0;3.8331,4.3358,0;-2.9546,-1.9255,0;.4863,4.2475,0;
Duplicates	CHEMBL104243_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104243_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104243_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104243_s0.sdf