CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105241 (5435)

Formula C₂₅H₃₀Cl₂N₂O₁₁

MW 605.42

InChIKey MZEZGLPNVBVSTA-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.6

logP 3.5702

PSA 164.79

MR 137.654

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.1342

PM7_Total_Energy_ev -7630.4122

PM7_Electronic_Energy_ev -75265.18153

PM7_Dipole_Debye 7.28939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 532.95

PM7_COSMO_Volue_cubic_ang 664.44

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 3.2344682673324816

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

SMILES c1ccc(cc1)CCCCCC2(C(C(COC23COC(=O)O3)OC(=O)NC(=O)CCl)OC)OC(=O)NC(=O)CCl

Canonical_SMILES ClCC(=O)NC(=O)O[C@]1(CCCCCc2ccccc2)[C@H](OC)[C@@H](CO[C@@]21COC(=O)O2)OC(=O)NC(=O)CCl

InChI 1/C25H30Cl2N2O11/c1-35-20-17(38-21(32)28-18(30)12-26)14-37-25(15-36-23(34)40-25)24(20,39-22(33)29-19(31)13-27)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,17,20H,3,6-7,10-15H2,1H3,(H,28,30,32)(H,29,31,33)/f/h28-29H

InChI_3D 1S/C25H30Cl2N2O11/c1-35-20-17(38-21(32)28-18(30)12-26)14-37-25(15-36-23(34)40-25)24(20,39-22(33)29-19(31)13-27)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,17,20H,3,6-7,10-15H2,1H3,(H,28,30,32)(H,29,31,33)/t17-,20-,24-,25+/m1/s1

AuxInfo 1/1/N:18,1,25,2,3,23,24,4,5,19,22,20,21,12,13,6,14,8,9,15,10,11,7,16,17,39,40,26,27,29,30,31,32,28,38,33,35,36,37,34/E:(4,5)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s14;s15;s13s16;;s6;s8;s9;s16;s19;s22;s23s24;s8s10;s9s11;d7;d8;d9;d10;d11;s7s13;s7s17;s12s17;s10s14;s11s16;s15s18;s20;s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.0058,9.5038,0;.9461,9.1633,0;-.7629,8.8642,0;1.1194,8.1732,0;-.5896,7.874,0;.3525,7.5235,0;3.575,-.5016,0;-3.9832,-1.0937,0;4.455,3.7774,0;-2.2783,-.7886,0;3.3384,2.4534,0;.5073,-.869,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;2.0197,-.0049,0;-2.0756,1.8186,0;.5249,6.5385,0;-4.7477,-1.7384,0;5.3955,4.1171,0;1.2146,2.5984,0;.6973,5.5535,0;1.0421,3.5834,0;.8697,4.5684,0;-3.0427,-1.4334,0;4.2789,2.7931,0;4.3869,-1.0853,0;-4.1594,-.1094,0;3.6906,4.4221,0;-2.4544,.1957,0;2.5739,3.0981,0;3.57,.5074,0;2.617,-.8182,0;1.5163,-.869,0;-1.3377,-1.1283,0;3.1623,1.469,0;-1.1364,1.4753,0;-5.5121,-2.3832,0;6.3361,4.4568,0;-.0804,9.9963,0;1.3291,9.4848,0;-1.2323,9.0365,0;1.5896,8.003,0;-.9739,7.5542,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;1.0174,6.6247,0;.0324,6.4523,0;-4.4253,-2.1206,0;-5.07,-1.3562,0;5.2257,4.5874,0;5.5654,3.6469,0;.7221,2.5122,0;1.7071,2.6846,0;1.1898,5.6397,0;.2048,5.4673,0;.5496,3.4972,0;1.5347,3.6696,0;1.3622,4.6546,0;.3772,4.4822,0;-2.9546,-1.9255,0;4.6611,2.4707,0;

Duplicates CHEMBL105241

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105241.sdf

Formula	C₂₅H₃₀Cl₂N₂O₁₁
MW	605.42
InChIKey	MZEZGLPNVBVSTA-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.6
logP	3.5702
PSA	164.79
MR	137.654
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.1342
PM7_Total_Energy_ev	-7630.4122
PM7_Electronic_Energy_ev	-75265.18153
PM7_Dipole_Debye	7.28939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	532.95
PM7_COSMO_Volue_cubic_ang	664.44
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	3.2344682673324816
OPENEYE_Name	[(5~{S},6~{R},7~{R},8~{R})-6-[(2-chloroacetyl)carbamoyloxy]-7-methoxy-2-oxo-6-(5-phenylpentyl)-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroacetyl)carbamate
SMILES	c1ccc(cc1)CCCCCC2(C(C(COC23COC(=O)O3)OC(=O)NC(=O)CCl)OC)OC(=O)NC(=O)CCl
Canonical_SMILES	ClCC(=O)NC(=O)O[C@]1(CCCCCc2ccccc2)[C@H](OC)[C@@H](CO[C@@]21COC(=O)O2)OC(=O)NC(=O)CCl
InChI	1/C25H30Cl2N2O11/c1-35-20-17(38-21(32)28-18(30)12-26)14-37-25(15-36-23(34)40-25)24(20,39-22(33)29-19(31)13-27)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,17,20H,3,6-7,10-15H2,1H3,(H,28,30,32)(H,29,31,33)/f/h28-29H
InChI_3D	1S/C25H30Cl2N2O11/c1-35-20-17(38-21(32)28-18(30)12-26)14-37-25(15-36-23(34)40-25)24(20,39-22(33)29-19(31)13-27)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,17,20H,3,6-7,10-15H2,1H3,(H,28,30,32)(H,29,31,33)/t17-,20-,24-,25+/m1/s1
AuxInfo	1/1/N:18,1,25,2,3,23,24,4,5,19,22,20,21,12,13,6,14,8,9,15,10,11,7,16,17,39,40,26,27,29,30,31,32,28,38,33,35,36,37,34/E:(4,5)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s14;s15;s13s16;;s6;s8;s9;s16;s19;s22;s23s24;s8s10;s9s11;d7;d8;d9;d10;d11;s7s13;s7s17;s12s17;s10s14;s11s16;s15s18;s20;s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.0058,9.5038,0;.9461,9.1633,0;-.7629,8.8642,0;1.1194,8.1732,0;-.5896,7.874,0;.3525,7.5235,0;3.575,-.5016,0;-3.9832,-1.0937,0;4.455,3.7774,0;-2.2783,-.7886,0;3.3384,2.4534,0;.5073,-.869,0;2.6088,.8144,0;;.5073,.8746,0;1.5163,.8746,0;2.0197,-.0049,0;-2.0756,1.8186,0;.5249,6.5385,0;-4.7477,-1.7384,0;5.3955,4.1171,0;1.2146,2.5984,0;.6973,5.5535,0;1.0421,3.5834,0;.8697,4.5684,0;-3.0427,-1.4334,0;4.2789,2.7931,0;4.3869,-1.0853,0;-4.1594,-.1094,0;3.6906,4.4221,0;-2.4544,.1957,0;2.5739,3.0981,0;3.57,.5074,0;2.617,-.8182,0;1.5163,-.869,0;-1.3377,-1.1283,0;3.1623,1.469,0;-1.1364,1.4753,0;-5.5121,-2.3832,0;6.3361,4.4568,0;-.0804,9.9963,0;1.3291,9.4848,0;-1.2323,9.0365,0;1.5896,8.003,0;-.9739,7.5542,0;.5949,-1.3613,0;.038,-1.0415,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;.5945,1.3669,0;-2.2472,1.349,0;-1.904,2.2882,0;-2.5452,1.9903,0;1.0174,6.6247,0;.0324,6.4523,0;-4.4253,-2.1206,0;-5.07,-1.3562,0;5.2257,4.5874,0;5.5654,3.6469,0;.7221,2.5122,0;1.7071,2.6846,0;1.1898,5.6397,0;.2048,5.4673,0;.5496,3.4972,0;1.5347,3.6696,0;1.3622,4.6546,0;.3772,4.4822,0;-2.9546,-1.9255,0;4.6611,2.4707,0;
Duplicates	CHEMBL105241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105241.sdf