CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16053 (12774)

Formula C₂₆H₂₃Cl₂NO₆

MW 516.38

InChIKey QIDYUNXQPQEJEC-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 6.1084

PSA 94.09

MR 132.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.91388

PM7_Total_Energy_ev -5995.55056

PM7_Electronic_Energy_ev -53680.26929

PM7_Dipole_Debye 6.27935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 465.52

PM7_COSMO_Volue_cubic_ang 579.9

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.958314069161535

OPENEYE_Name (4~{S})-6-chloro-7-[4-[2-(4-chloro-2-methoxy-phenyl)ethylcarbamoyl]phenoxy]chromane-4-carboxylic acid

SMILES c1cc(ccc1C(=O)NCCc2ccc(cc2OC)Cl)Oc3cc4c(cc3Cl)C(CCO4)C(=O)O

Canonical_SMILES COc1cc(Cl)ccc1CCNC(=O)c1ccc(cc1)Oc1cc2OCC[C@@H](c2cc1Cl)C(=O)O

InChI 1/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1

AuxInfo 1/1/N:24,3,1,2,6,4,5,25,21,26,22,9,7,8,12,10,17,14,23,11,18,16,13,15,19,20,34,35,27,28,29,31,33,30,32/E:(3,4)(6,7)(31,32)/F:24,3,1,2,6,4,5,25,21,26,22,9,7,8,12,10,17,14,23,11,18,16,13,15,19,20,34,35,27,28,31,29,33,30,32/E:(3,4)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;d7;s3;d8s11;s4d5;s8;s9d12;s6d9;s7d15;s10;;;s21;s11s20s21;;s12;s25;s19s26;d19;d20;s13s22;s20;s14s15;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/rC:-.6582,4.3916,0;-2.3932,4.3864,0;-1.5407,9.884,0;-.6552,3.3864,0;-2.3902,3.3812,0;-1.5437,10.8892,0;.868,-.4978,0;.868,1.5138,0;-3.2787,10.884,0;-1.5272,4.8865,0;1.736,-.0012,0;-2.4067,9.3839,0;1.7374,1.0057,0;-1.5212,2.8762,0;0,1.0057,0;-3.2757,9.8788,0;-2.4127,11.3943,0;;-1.5302,5.8865,0;3.7232,-1.8474,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.7829,7.9971,0;-2.4037,8.3839,0;-2.4007,7.3839,0;-2.3977,6.3839,0;-.6657,6.3891,0;3.3782,-2.786,0;2.6052,1.5109,0;4.7086,-1.6768,0;-1.5182,1.8762,0;-4.7873,8.9971,0;-2.4157,12.3943,0;-.8653,-.5013,0;-.2263,4.6436,0;-2.8266,4.6358,0;-1.1073,9.6347,0;-.2207,3.139,0;-2.8232,3.1312,0;-1.1107,11.1392,0;.8677,-.9978,0;.8678,2.0138,0;-3.7132,11.1314,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;-4.2829,7.9993,0;-5.2829,7.9949,0;-4.7806,7.4971,0;-1.9037,8.3854,0;-2.9037,8.3824,0;-1.9007,7.3854,0;-2.9007,7.3824,0;-2.83,6.1326,0;5.0287,-2.0609,0;

Duplicates DB16053

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16053.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16053.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16053.sdf

Formula	C₂₆H₂₃Cl₂NO₆
MW	516.38
InChIKey	QIDYUNXQPQEJEC-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	6.1084
PSA	94.09
MR	132.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.91388
PM7_Total_Energy_ev	-5995.55056
PM7_Electronic_Energy_ev	-53680.26929
PM7_Dipole_Debye	6.27935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	465.52
PM7_COSMO_Volue_cubic_ang	579.9
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.958314069161535
OPENEYE_Name	(4~{S})-6-chloro-7-[4-[2-(4-chloro-2-methoxy-phenyl)ethylcarbamoyl]phenoxy]chromane-4-carboxylic acid
SMILES	c1cc(ccc1C(=O)NCCc2ccc(cc2OC)Cl)Oc3cc4c(cc3Cl)C(CCO4)C(=O)O
Canonical_SMILES	COc1cc(Cl)ccc1CCNC(=O)c1ccc(cc1)Oc1cc2OCC[C@@H](c2cc1Cl)C(=O)O
InChI	1/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1
AuxInfo	1/1/N:24,3,1,2,6,4,5,25,21,26,22,9,7,8,12,10,17,14,23,11,18,16,13,15,19,20,34,35,27,28,29,31,33,30,32/E:(3,4)(6,7)(31,32)/F:24,3,1,2,6,4,5,25,21,26,22,9,7,8,12,10,17,14,23,11,18,16,13,15,19,20,34,35,27,28,31,29,33,30,32/E:(3,4)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;d7;s3;d8s11;s4d5;s8;s9d12;s6d9;s7d15;s10;;;s21;s11s20s21;;s12;s25;s19s26;d19;d20;s13s22;s20;s14s15;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/rC:-.6582,4.3916,0;-2.3932,4.3864,0;-1.5407,9.884,0;-.6552,3.3864,0;-2.3902,3.3812,0;-1.5437,10.8892,0;.868,-.4978,0;.868,1.5138,0;-3.2787,10.884,0;-1.5272,4.8865,0;1.736,-.0012,0;-2.4067,9.3839,0;1.7374,1.0057,0;-1.5212,2.8762,0;0,1.0057,0;-3.2757,9.8788,0;-2.4127,11.3943,0;;-1.5302,5.8865,0;3.7232,-1.8474,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.7829,7.9971,0;-2.4037,8.3839,0;-2.4007,7.3839,0;-2.3977,6.3839,0;-.6657,6.3891,0;3.3782,-2.786,0;2.6052,1.5109,0;4.7086,-1.6768,0;-1.5182,1.8762,0;-4.7873,8.9971,0;-2.4157,12.3943,0;-.8653,-.5013,0;-.2263,4.6436,0;-2.8266,4.6358,0;-1.1073,9.6347,0;-.2207,3.139,0;-2.8232,3.1312,0;-1.1107,11.1392,0;.8677,-.9978,0;.8678,2.0138,0;-3.7132,11.1314,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;-4.2829,7.9993,0;-5.2829,7.9949,0;-4.7806,7.4971,0;-1.9037,8.3854,0;-2.9037,8.3824,0;-1.9007,7.3854,0;-2.9007,7.3824,0;-2.83,6.1326,0;5.0287,-2.0609,0;
Duplicates	DB16053
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16053.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16053.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16053.sdf