CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198307_p7 (2541225)

Formula C₄₄H₃₅NO₆

MW 673.76

InChIKey MFFDDZVOAONRQG-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 94

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

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 6.76

logP 9.4565

PSA 90.41

MR 204.159

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.68671

PM7_Total_Energy_ev -7831.81125

PM7_Electronic_Energy_ev -87397.31068

PM7_Dipole_Debye 13.90375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 633.06

PM7_COSMO_Volue_cubic_ang 807.7

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.153896025158864

OPENEYE_Name (2~{R},3~{R})-2-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)C[NH+]7Cc8ccccc8CC7C(=O)[O-]

Canonical_SMILES O=c1cc(Oc2cc(ccc2C[N@H+]2Cc3ccccc3C[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/h45H

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)/p+1/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:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:5.2382,13.1775,0;-3.1838,4.9352,0;-2.8334,5.885,0;5.8801,12.4106,0;4.2522,13.0108,0;;0,1.0089,0;2.6001,8.5435,0;-2.5367,4.154,0;-1.8359,6.0535,0;-.8984,3.5475,0;5.5323,11.4674,0;3.9044,12.0677,0;2.9462,9.4818,0;.0952,3.7201,0;.8707,-.4993,0;.8707,1.5185,0;3.2352,7.771,0;5.4314,3.7462,0;5.7789,4.6839,0;4.1535,5.2913,0;-1.5426,4.3297,0;-1.1921,5.2794,0;4.5427,11.2912,0;3.9373,9.6493,0;.4479,4.6679,0;1.7371,0,0;1.7414,1.0089,0;4.2264,7.9385,0;4.44,3.5802,0;4.5825,8.8785,0;-.193,5.443,0;5.1449,5.4573,0;3.7961,4.3519,0;1.7872,5.7753,0;1.4339,4.8345,0;1.1462,6.5503,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.5685,9.0451,0;4.0927,2.6424,0;4.8614,7.166,0;3.4848,1.0014,0;1.4959,7.4871,0;3.4216,-2.4175,0;.1522,6.3845,0;5.0528,-1.835,0;2.0701,4.0629,0;5.4964,6.3935,0;5.4112,13.6466,0;-3.6767,4.851,0;-3.1525,6.2699,0;6.3727,12.496,0;3.933,13.3956,0;-.4326,-.2506,0;-.4338,1.2576,0;2.1071,8.4602,0;-2.7091,3.6846,0;-1.6621,6.5224,0;-1.0722,3.0787,0;5.8532,11.084,0;3.4114,11.9844,0;2.627,9.8666,0;.4147,3.3355,0;.8712,-.9993,0;.8707,2.0185,0;3.0602,7.3027,0;5.7501,3.3608,0;6.272,4.7665,0;3.8366,5.6781,0;2.2803,5.8579,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.4852,9.5381,0;5.6518,8.5521,0;6.0615,9.1284,0;4.5615,2.4687,0;3.6238,2.8161,0;5.2477,7.4835,0;4.4752,6.8485,0;3.9768,.9121,0;

Duplicates CHEMBL5198307_p7;CHEMBL5205627_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p7.sdf

Formula	C₄₄H₃₅NO₆
MW	673.76
InChIKey	MFFDDZVOAONRQG-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	94
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
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	6.76
logP	9.4565
PSA	90.41
MR	204.159
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.68671
PM7_Total_Energy_ev	-7831.81125
PM7_Electronic_Energy_ev	-87397.31068
PM7_Dipole_Debye	13.90375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	633.06
PM7_COSMO_Volue_cubic_ang	807.7
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.153896025158864
OPENEYE_Name	(2~{R},3~{R})-2-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)C[NH+]7Cc8ccccc8CC7C(=O)[O-]
Canonical_SMILES	O=c1cc(Oc2cc(ccc2C[N@H+]2Cc3ccccc3C[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/h45H
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)/p+1/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:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:5.2382,13.1775,0;-3.1838,4.9352,0;-2.8334,5.885,0;5.8801,12.4106,0;4.2522,13.0108,0;;0,1.0089,0;2.6001,8.5435,0;-2.5367,4.154,0;-1.8359,6.0535,0;-.8984,3.5475,0;5.5323,11.4674,0;3.9044,12.0677,0;2.9462,9.4818,0;.0952,3.7201,0;.8707,-.4993,0;.8707,1.5185,0;3.2352,7.771,0;5.4314,3.7462,0;5.7789,4.6839,0;4.1535,5.2913,0;-1.5426,4.3297,0;-1.1921,5.2794,0;4.5427,11.2912,0;3.9373,9.6493,0;.4479,4.6679,0;1.7371,0,0;1.7414,1.0089,0;4.2264,7.9385,0;4.44,3.5802,0;4.5825,8.8785,0;-.193,5.443,0;5.1449,5.4573,0;3.7961,4.3519,0;1.7872,5.7753,0;1.4339,4.8345,0;1.1462,6.5503,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.5685,9.0451,0;4.0927,2.6424,0;4.8614,7.166,0;3.4848,1.0014,0;1.4959,7.4871,0;3.4216,-2.4175,0;.1522,6.3845,0;5.0528,-1.835,0;2.0701,4.0629,0;5.4964,6.3935,0;5.4112,13.6466,0;-3.6767,4.851,0;-3.1525,6.2699,0;6.3727,12.496,0;3.933,13.3956,0;-.4326,-.2506,0;-.4338,1.2576,0;2.1071,8.4602,0;-2.7091,3.6846,0;-1.6621,6.5224,0;-1.0722,3.0787,0;5.8532,11.084,0;3.4114,11.9844,0;2.627,9.8666,0;.4147,3.3355,0;.8712,-.9993,0;.8707,2.0185,0;3.0602,7.3027,0;5.7501,3.3608,0;6.272,4.7665,0;3.8366,5.6781,0;2.2803,5.8579,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.4852,9.5381,0;5.6518,8.5521,0;6.0615,9.1284,0;4.5615,2.4687,0;3.6238,2.8161,0;5.2477,7.4835,0;4.4752,6.8485,0;3.9768,.9121,0;
Duplicates	CHEMBL5198307_p7;CHEMBL5205627_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198307_p7.sdf