CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195861_p0 (2538599)

Formula C₃₆H₃₆N₂O₅

MW 576.69

InChIKey WQKDTQSNNKOERY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.51

logP 5.1462

PSA 68.31

MR 172.694

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.96363

PM7_Total_Energy_ev -6754.80618

PM7_Electronic_Energy_ev -67255.04062

PM7_Dipole_Debye 5.67292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 591.59

PM7_COSMO_Volue_cubic_ang 708.91

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.960363737450756

OPENEYE_Name (4,5-dibenzyloxy-9-oxo-10~{H}-anthracen-2-yl)methyl 2-(4-methylpiperazin-1-yl)acetate

SMILES c1ccc(cc1)COc2cccc3c2Cc4c(cc(cc4OCc5ccccc5)COC(=O)CN6CCN(CC6)C)C3=O

Canonical_SMILES CN1CCN(CC1)CC(=O)OCc1cc(OCc2ccccc2)c2c(c1)C(=O)c1c(C2)c(ccc1)OCc1ccccc1

InChI 1/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3

InChI_3D 1S/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3

AuxInfo 1/0/N:32,1,2,3,4,5,6,7,9,10,11,12,8,13,28,29,30,31,14,15,27,36,33,34,35,20,21,22,16,18,19,17,23,24,26,25,37,38,40,39,41,42,43/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;d16;s17;d9s10;d11s12;s14d15;d13s18;s15d19;s16s17;;s18s19;;;s28;s29;;s20;s21;s22;s26;s28s29s32;s30s31s36;d25;d26;s23s33;s24s34;s26s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:-.0051,15.0449,0;5.2176,6.0346,0;.8629,14.5483,0;-.8721,14.5466,0;5.2178,7.0346,0;4.3544,5.5297,0;-2.6113,10.5269,0;-2.6074,9.5264,0;.8639,13.5431,0;-.8711,13.5414,0;4.3459,7.5348,0;3.4825,6.0299,0;-1.7409,11.0305,0;-.8703,6.5175,0;.8737,6.5179,0;-1.7412,9.0234,0;-.8716,7.52,0;-.8715,9.5282,0;.0007,8.0252,0;-.0031,13.0345,0;3.4738,7.035,0;.0014,6.0126,0;-.8667,10.5337,0;.8744,7.5279,0;-1.7389,8.0233,0;.8674,3.5126,0;.0005,9.0329,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.0021,12.0345,0;2.6064,7.5326,0;.0014,5.0126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-2.6049,7.5233,0;1.7334,4.0126,0;-.0012,11.0345,0;1.7391,8.0303,0;.0014,4.0126,0;-.0056,15.5449,0;5.6513,5.7857,0;1.2953,14.7994,0;-1.305,14.7968,0;5.6505,7.2851,0;4.3565,5.0297,0;-3.0449,10.7758,0;-3.0403,9.2761,0;1.2978,13.2948,0;-1.3046,13.2922,0;4.346,8.0348,0;3.0509,5.7775,0;-1.7428,11.5305,0;-1.3033,6.2675,0;1.3068,6.268,0;.1693,9.5036,0;.4931,8.9473,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.4979,12.035,0;-.5021,12.034,0;2.8553,7.9663,0;2.3576,7.099,0;.5014,5.0126,0;-.4986,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5195861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p0.sdf

Formula	C₃₆H₃₆N₂O₅
MW	576.69
InChIKey	WQKDTQSNNKOERY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.51
logP	5.1462
PSA	68.31
MR	172.694
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.96363
PM7_Total_Energy_ev	-6754.80618
PM7_Electronic_Energy_ev	-67255.04062
PM7_Dipole_Debye	5.67292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	591.59
PM7_COSMO_Volue_cubic_ang	708.91
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.960363737450756
OPENEYE_Name	(4,5-dibenzyloxy-9-oxo-10~{H}-anthracen-2-yl)methyl 2-(4-methylpiperazin-1-yl)acetate
SMILES	c1ccc(cc1)COc2cccc3c2Cc4c(cc(cc4OCc5ccccc5)COC(=O)CN6CCN(CC6)C)C3=O
Canonical_SMILES	CN1CCN(CC1)CC(=O)OCc1cc(OCc2ccccc2)c2c(c1)C(=O)c1c(C2)c(ccc1)OCc1ccccc1
InChI	1/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3
InChI_3D	1S/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3
AuxInfo	1/0/N:32,1,2,3,4,5,6,7,9,10,11,12,8,13,28,29,30,31,14,15,27,36,33,34,35,20,21,22,16,18,19,17,23,24,26,25,37,38,40,39,41,42,43/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;d16;s17;d9s10;d11s12;s14d15;d13s18;s15d19;s16s17;;s18s19;;;s28;s29;;s20;s21;s22;s26;s28s29s32;s30s31s36;d25;d26;s23s33;s24s34;s26s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:-.0051,15.0449,0;5.2176,6.0346,0;.8629,14.5483,0;-.8721,14.5466,0;5.2178,7.0346,0;4.3544,5.5297,0;-2.6113,10.5269,0;-2.6074,9.5264,0;.8639,13.5431,0;-.8711,13.5414,0;4.3459,7.5348,0;3.4825,6.0299,0;-1.7409,11.0305,0;-.8703,6.5175,0;.8737,6.5179,0;-1.7412,9.0234,0;-.8716,7.52,0;-.8715,9.5282,0;.0007,8.0252,0;-.0031,13.0345,0;3.4738,7.035,0;.0014,6.0126,0;-.8667,10.5337,0;.8744,7.5279,0;-1.7389,8.0233,0;.8674,3.5126,0;.0005,9.0329,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.0021,12.0345,0;2.6064,7.5326,0;.0014,5.0126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-2.6049,7.5233,0;1.7334,4.0126,0;-.0012,11.0345,0;1.7391,8.0303,0;.0014,4.0126,0;-.0056,15.5449,0;5.6513,5.7857,0;1.2953,14.7994,0;-1.305,14.7968,0;5.6505,7.2851,0;4.3565,5.0297,0;-3.0449,10.7758,0;-3.0403,9.2761,0;1.2978,13.2948,0;-1.3046,13.2922,0;4.346,8.0348,0;3.0509,5.7775,0;-1.7428,11.5305,0;-1.3033,6.2675,0;1.3068,6.268,0;.1693,9.5036,0;.4931,8.9473,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.4979,12.035,0;-.5021,12.034,0;2.8553,7.9663,0;2.3576,7.099,0;.5014,5.0126,0;-.4986,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5195861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p0.sdf