CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102592 (2740)

Formula C₂₇H₃₆Cl₂N₂O₁₀

MW 619.49

InChIKey AHZSJVDWGGSBIB-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.65

logP 4.1863

PSA 147.72

MR 146.717

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.28591

PM7_Total_Energy_ev -7662.35767

PM7_Electronic_Energy_ev -79040.39537

PM7_Dipole_Debye 3.60167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 564.11

PM7_COSMO_Volue_cubic_ang 712.3

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.826814251689376

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

SMILES c1ccc(cc1)CCCCCC2(C(C(COC23COC(O3)(C)C)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(O2)(C)C)OC(=O)NC(=O)CCl

InChI 1/C27H36Cl2N2O10/c1-25(2)38-17-27(41-25)26(40-24(35)31-21(33)15-29,13-9-5-8-12-18-10-6-4-7-11-18)22(36-3)19(16-37-27)39-23(34)30-20(32)14-28/h4,6-7,10-11,19,22H,5,8-9,12-17H2,1-3H3,(H,30,32,34)(H,31,33,35)/f/h30-31H

InChI_3D 1S/C27H36Cl2N2O10/c1-25(2)38-17-27(41-25)26(40-24(35)31-21(33)15-29,13-9-5-8-12-18-10-6-4-7-11-18)22(36-3)19(16-37-27)39-23(34)30-20(32)14-28/h4,6-7,10-11,19,22H,5,8-9,12-17H2,1-3H3,(H,30,32,34)(H,31,33,35)/t19-,22-,26-,27+/m1/s1

AuxInfo 1/1/N:18,19,20,1,27,2,3,25,26,4,5,21,24,22,23,11,12,6,13,7,8,14,9,10,17,15,16,40,41,28,29,30,31,32,33,39,34,35,37,38,36/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s13;s14;s12s15;;s17;s17;;s6;s7;s8;s15;s21;s24;s25s26;s7s9;s8s10;d7;d8;d9;d10;s11s16;s12s17;s16s17;s9s13;s10s15;s14s20;s22;s23;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/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;-3.9832,-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;3.575,-.5016,0;5.3145,-.31,0;3.7878,-1.4787,0;-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;-4.1594,-.1094,0;3.6906,4.4221,0;-2.4544,.1957,0;2.5739,3.0981,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;-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;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;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 CHEMBL102592

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102592.sdf

Formula	C₂₇H₃₆Cl₂N₂O₁₀
MW	619.49
InChIKey	AHZSJVDWGGSBIB-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.65
logP	4.1863
PSA	147.72
MR	146.717
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.28591
PM7_Total_Energy_ev	-7662.35767
PM7_Electronic_Energy_ev	-79040.39537
PM7_Dipole_Debye	3.60167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	564.11
PM7_COSMO_Volue_cubic_ang	712.3
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.826814251689376
OPENEYE_Name	[(5~{S},6~{R},7~{R},8~{R})-6-[(2-chloroacetyl)carbamoyloxy]-7-methoxy-2,2-dimethyl-6-(5-phenylpentyl)-1,3,10-trioxaspiro[4.5]decan-8-yl] ~{N}-(2-chloroacetyl)carbamate
SMILES	c1ccc(cc1)CCCCCC2(C(C(COC23COC(O3)(C)C)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(O2)(C)C)OC(=O)NC(=O)CCl
InChI	1/C27H36Cl2N2O10/c1-25(2)38-17-27(41-25)26(40-24(35)31-21(33)15-29,13-9-5-8-12-18-10-6-4-7-11-18)22(36-3)19(16-37-27)39-23(34)30-20(32)14-28/h4,6-7,10-11,19,22H,5,8-9,12-17H2,1-3H3,(H,30,32,34)(H,31,33,35)/f/h30-31H
InChI_3D	1S/C27H36Cl2N2O10/c1-25(2)38-17-27(41-25)26(40-24(35)31-21(33)15-29,13-9-5-8-12-18-10-6-4-7-11-18)22(36-3)19(16-37-27)39-23(34)30-20(32)14-28/h4,6-7,10-11,19,22H,5,8-9,12-17H2,1-3H3,(H,30,32,34)(H,31,33,35)/t19-,22-,26-,27+/m1/s1
AuxInfo	1/1/N:18,19,20,1,27,2,3,25,26,4,5,21,24,22,23,11,12,6,13,7,8,14,9,10,17,15,16,40,41,28,29,30,31,32,33,39,34,35,37,38,36/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s13;s14;s12s15;;s17;s17;;s6;s7;s8;s15;s21;s24;s25s26;s7s9;s8s10;d7;d8;d9;d10;s11s16;s12s17;s16s17;s9s13;s10s15;s14s20;s22;s23;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/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;-3.9832,-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;3.575,-.5016,0;5.3145,-.31,0;3.7878,-1.4787,0;-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;-4.1594,-.1094,0;3.6906,4.4221,0;-2.4544,.1957,0;2.5739,3.0981,0;1.5163,-.869,0;3.57,.5074,0;2.617,-.8182,0;-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;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;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	CHEMBL102592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102592.sdf