CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198307_p0 (2541224)

Formula C₄₄H₃₅NO₆

MW 673.76

InChIKey MFFDDZVOAONRQG-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 9.2423

PSA 89.21

MR 203.196

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.02589

PM7_Total_Energy_ev -7832.60366

PM7_Electronic_Energy_ev -87663.91716

PM7_Dipole_Debye 5.0471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 624.56

PM7_COSMO_Volue_cubic_ang 799.97

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.9232212918660285

OPENEYE_Name (2~{R},3~{R})-2-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)CN7Cc8ccccc8CC7C(=O)O

Canonical_SMILES O=c1cc(Oc2cc(ccc2CN2Cc3ccccc3C[C@@H]2C(=O)O)OCc2cccc(c2C)c2ccccc2)c2c(o1)c1ccccc1cc2

InChI 1/C44H35NO6/c1-28-34(15-9-17-36(28)29-10-3-2-4-11-29)27-49-35-20-18-33(26-45-25-32-14-6-5-13-31(32)22-39(45)44(47)48)40(23-35)50-41-24-42(46)51-43-37-16-8-7-12-30(37)19-21-38(41)43/h2-21,23-24,39H,22,25-27H2,1H3,(H,47,48)/f/h47H

InChI_3D 1S/C44H35NO6/c1-28-34(15-9-17-36(28)29-10-3-2-4-11-29)27-49-35-20-18-33(26-45-25-32-14-6-5-13-31(32)22-39(45)44(47)48)40(23-35)50-41-24-42(46)51-43-37-16-8-7-12-30(37)19-21-38(41)43/h2-21,23-24,39H,22,25-27H2,1H3,(H,47,48)/t39-/m1/s1

AuxInfo 1/1/N:42,1,4,5,6,7,2,3,8,12,13,9,16,17,18,10,14,19,11,20,15,39,21,35,40,43,44,31,24,22,27,28,30,29,33,25,23,26,41,34,36,37,32,38,45,46,47,49,51,50,48/E:(3,4)(10,11)(47,48)/F:42,1,4,5,6,7,2,3,8,12,13,9,16,17,18,10,14,19,11,20,15,39,21,35,40,43,44,31,24,22,27,28,30,29,33,25,23,26,41,34,36,37,32,38,45,46,49,47,51,50,48/E:(3,4)(10,11)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;s2;s3;;s4;d5;d8;d11;s6;s7;s8;;d19;;d9s11;d10s22;d12s13;s14s24;s15;d16;d17s27;d18;s19;d25s29;s23d26;s20d21;s21d30;;s26d35;s35;;s27;s28;s38s39;s31;s30;s29;s40s41s43;d37;d38;s32s37;s38;s34s36;s33s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s35;s39;s39;s40;s40;s41;s42;s42;s42;s43;s43;s44;s44;s49;/rC:14.582,4.2594,0;.2508,7.9289,0;1.1297,8.4316,0;13.7253,4.7754,0;14.5692,3.2595,0;;0,1.0089,0;10.4099,.9388,0;.2448,6.9145,0;2.0023,7.9198,0;1.1104,5.3972,0;12.847,4.2865,0;13.6909,2.7706,0;11.2836,1.4253,0;1.9827,4.891,0;.8707,-.4993,0;.8707,1.5185,0;9.5487,1.4473,0;6.0885,1.4824,0;6.9572,1.9777,0;6.1021,3.4875,0;1.1194,6.4104,0;1.9982,6.913,0;12.8254,3.2816,0;11.2964,2.4304,0;2.862,5.3907,0;1.7371,0,0;1.7414,1.0089,0;9.5615,2.4524,0;5.2222,1.9921,0;10.4354,2.9491,0;2.8689,6.3964,0;6.9684,2.9777,0;5.2246,2.9973,0;4.5997,5.3787,0;3.7246,4.8848,0;4.6065,6.3844,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.4481,3.949,0;4.3535,1.4968,0;8.7004,2.9608,0;3.4848,1.0014,0;5.4765,6.8776,0;5.0528,-1.835,0;3.7384,6.8961,0;3.4216,-2.4175,0;3.7163,3.8848,0;7.8393,3.4692,0;15.0188,4.5026,0;-.1809,8.1811,0;1.1324,8.9316,0;13.7339,5.2754,0;14.9986,3.0034,0;-.4326,-.2506,0;-.4338,1.2576,0;10.4035,.4389,0;-.1889,6.6656,0;2.4366,8.1674,0;.6761,5.1496,0;12.4188,4.5445,0;13.6846,2.2706,0;11.713,1.1692,0;1.9805,4.391,0;.8712,-.9993,0;.8707,2.0185,0;9.113,1.2022,0;6.0851,.9824,0;7.3882,1.7241,0;6.1077,3.9874,0;5.0307,5.1251,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;10.948,3.9426,0;9.9481,3.9553,0;10.4544,4.4489,0;4.6012,1.0624,0;4.1058,1.9311,0;8.9546,3.3914,0;8.4462,2.5302,0;3.5898,-2.8884,0;

Duplicates CHEMBL5198307_p0;CHEMBL5205627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p0.sdf

Formula	C₄₄H₃₅NO₆
MW	673.76
InChIKey	MFFDDZVOAONRQG-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	9.2423
PSA	89.21
MR	203.196
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.02589
PM7_Total_Energy_ev	-7832.60366
PM7_Electronic_Energy_ev	-87663.91716
PM7_Dipole_Debye	5.0471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	624.56
PM7_COSMO_Volue_cubic_ang	799.97
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.9232212918660285
OPENEYE_Name	(2~{R},3~{R})-2-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)CN7Cc8ccccc8CC7C(=O)O
Canonical_SMILES	O=c1cc(Oc2cc(ccc2CN2Cc3ccccc3C[C@@H]2C(=O)O)OCc2cccc(c2C)c2ccccc2)c2c(o1)c1ccccc1cc2
InChI	1/C44H35NO6/c1-28-34(15-9-17-36(28)29-10-3-2-4-11-29)27-49-35-20-18-33(26-45-25-32-14-6-5-13-31(32)22-39(45)44(47)48)40(23-35)50-41-24-42(46)51-43-37-16-8-7-12-30(37)19-21-38(41)43/h2-21,23-24,39H,22,25-27H2,1H3,(H,47,48)/f/h47H
InChI_3D	1S/C44H35NO6/c1-28-34(15-9-17-36(28)29-10-3-2-4-11-29)27-49-35-20-18-33(26-45-25-32-14-6-5-13-31(32)22-39(45)44(47)48)40(23-35)50-41-24-42(46)51-43-37-16-8-7-12-30(37)19-21-38(41)43/h2-21,23-24,39H,22,25-27H2,1H3,(H,47,48)/t39-/m1/s1
AuxInfo	1/1/N:42,1,4,5,6,7,2,3,8,12,13,9,16,17,18,10,14,19,11,20,15,39,21,35,40,43,44,31,24,22,27,28,30,29,33,25,23,26,41,34,36,37,32,38,45,46,47,49,51,50,48/E:(3,4)(10,11)(47,48)/F:42,1,4,5,6,7,2,3,8,12,13,9,16,17,18,10,14,19,11,20,15,39,21,35,40,43,44,31,24,22,27,28,30,29,33,25,23,26,41,34,36,37,32,38,45,46,49,47,51,50,48/E:(3,4)(10,11)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;s2;s3;;s4;d5;d8;d11;s6;s7;s8;;d19;;d9s11;d10s22;d12s13;s14s24;s15;d16;d17s27;d18;s19;d25s29;s23d26;s20d21;s21d30;;s26d35;s35;;s27;s28;s38s39;s31;s30;s29;s40s41s43;d37;d38;s32s37;s38;s34s36;s33s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s35;s39;s39;s40;s40;s41;s42;s42;s42;s43;s43;s44;s44;s49;/rC:14.582,4.2594,0;.2508,7.9289,0;1.1297,8.4316,0;13.7253,4.7754,0;14.5692,3.2595,0;;0,1.0089,0;10.4099,.9388,0;.2448,6.9145,0;2.0023,7.9198,0;1.1104,5.3972,0;12.847,4.2865,0;13.6909,2.7706,0;11.2836,1.4253,0;1.9827,4.891,0;.8707,-.4993,0;.8707,1.5185,0;9.5487,1.4473,0;6.0885,1.4824,0;6.9572,1.9777,0;6.1021,3.4875,0;1.1194,6.4104,0;1.9982,6.913,0;12.8254,3.2816,0;11.2964,2.4304,0;2.862,5.3907,0;1.7371,0,0;1.7414,1.0089,0;9.5615,2.4524,0;5.2222,1.9921,0;10.4354,2.9491,0;2.8689,6.3964,0;6.9684,2.9777,0;5.2246,2.9973,0;4.5997,5.3787,0;3.7246,4.8848,0;4.6065,6.3844,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.4481,3.949,0;4.3535,1.4968,0;8.7004,2.9608,0;3.4848,1.0014,0;5.4765,6.8776,0;5.0528,-1.835,0;3.7384,6.8961,0;3.4216,-2.4175,0;3.7163,3.8848,0;7.8393,3.4692,0;15.0188,4.5026,0;-.1809,8.1811,0;1.1324,8.9316,0;13.7339,5.2754,0;14.9986,3.0034,0;-.4326,-.2506,0;-.4338,1.2576,0;10.4035,.4389,0;-.1889,6.6656,0;2.4366,8.1674,0;.6761,5.1496,0;12.4188,4.5445,0;13.6846,2.2706,0;11.713,1.1692,0;1.9805,4.391,0;.8712,-.9993,0;.8707,2.0185,0;9.113,1.2022,0;6.0851,.9824,0;7.3882,1.7241,0;6.1077,3.9874,0;5.0307,5.1251,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;10.948,3.9426,0;9.9481,3.9553,0;10.4544,4.4489,0;4.6012,1.0624,0;4.1058,1.9311,0;8.9546,3.3914,0;8.4462,2.5302,0;3.5898,-2.8884,0;
Duplicates	CHEMBL5198307_p0;CHEMBL5205627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p0.sdf