CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195782_p0 (2538511)

Formula C₃₃H₂₆N₂O₆

MW 546.58

InChIKey MIDWMMMZFGNMGJ-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.7

logP 6.17608

PSA 113

MR 157.67

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.01128

PM7_Total_Energy_ev -6545.89337

PM7_Electronic_Energy_ev -64308.30791

PM7_Dipole_Debye 9.50205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 507.25

PM7_COSMO_Volue_cubic_ang 643.47

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.145627216828479

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

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CCCC6C(=O)O

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1CCC[C@@H]1C(=O)O

InChI 1/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/f/h37H

InChI_3D 1S/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/t28-/m1/s1

AuxInfo 1/1/N:2,3,4,28,5,10,6,7,29,11,8,12,9,30,13,14,24,1,32,33,15,19,16,20,22,17,18,31,23,25,26,21,27,34,35,36,37,39,41,40,38/E:(37,38)/F:2,3,4,28,5,10,6,7,29,11,8,12,9,30,13,14,24,1,32,33,15,19,16,20,22,17,18,31,23,25,26,21,27,34,35,36,39,37,41,40,38/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s27s29;s20;s19;t1;s30s31s32;d26;d27;s21s26;s27;s23s25;s22s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s39;/rC:4.8507,7.0417,0;-7.12,2.1534,0;-7.1228,3.1658,0;3.1222,9.048,0;3.9854,8.543,0;-6.241,1.6469,0;-6.2467,3.6716,0;-4.4941,1.65,0;-3.6231,2.1583,0;2.2502,8.5479,0;1.369,4.044,0;1.3675,5.044,0;3.1134,7.0428,0;-.3676,5.0464,0;3.9854,7.5429,0;-5.3706,2.1583,0;-5.3734,3.1707,0;-3.6231,3.1696,0;2.2414,7.5428,0;.4977,3.5426,0;-4.4941,3.6725,0;.5036,5.5477,0;-.375,4.0413,0;-2.7542,4.6746,0;-2.7571,3.6697,0;-3.6252,5.1773,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;1.374,7.0453,0;5.716,6.5405,0;.5008,1.5426,0;-3.6242,6.1773,0;3.7208,.8236,0;-4.499,4.6753,0;3.0136,-.7575,0;-1.8918,3.1684,0;.5065,6.5477,0;-7.5525,1.9026,0;-7.5562,3.4152,0;3.1244,9.548,0;4.4191,8.7917,0;-6.2389,1.1469,0;-6.2475,4.1716,0;-4.4934,1.15,0;-3.1895,1.9093,0;1.8187,8.8004,0;1.802,3.794,0;1.8009,5.2934,0;3.1135,6.5428,0;-.7995,5.2983,0;-2.3208,4.924,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.0007,2.5418,0;.9993,2.5434,0;1.1252,7.479,0;1.6227,6.6115,0;3.47,-.9616,0;

Duplicates CHEMBL5195782_p0;CHEMBL5206666_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p0.sdf

Formula	C₃₃H₂₆N₂O₆
MW	546.58
InChIKey	MIDWMMMZFGNMGJ-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.7
logP	6.17608
PSA	113
MR	157.67
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.01128
PM7_Total_Energy_ev	-6545.89337
PM7_Electronic_Energy_ev	-64308.30791
PM7_Dipole_Debye	9.50205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	507.25
PM7_COSMO_Volue_cubic_ang	643.47
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.145627216828479
OPENEYE_Name	(1~{R},2~{R})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CCCC6C(=O)O
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1CCC[C@@H]1C(=O)O
InChI	1/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/f/h37H
InChI_3D	1S/C33H26N2O6/c34-18-21-5-3-6-22(15-21)20-39-25-12-10-24(19-35-14-4-9-28(35)33(37)38)29(16-25)40-30-17-31(36)41-32-26-8-2-1-7-23(26)11-13-27(30)32/h1-3,5-8,10-13,15-17,28H,4,9,14,19-20H2,(H,37,38)/t28-/m1/s1
AuxInfo	1/1/N:2,3,4,28,5,10,6,7,29,11,8,12,9,30,13,14,24,1,32,33,15,19,16,20,22,17,18,31,23,25,26,21,27,34,35,36,37,39,41,40,38/E:(37,38)/F:2,3,4,28,5,10,6,7,29,11,8,12,9,30,13,14,24,1,32,33,15,19,16,20,22,17,18,31,23,25,26,21,27,34,35,36,39,37,41,40,38/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s27s29;s20;s19;t1;s30s31s32;d26;d27;s21s26;s27;s23s25;s22s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s39;/rC:4.8507,7.0417,0;-7.12,2.1534,0;-7.1228,3.1658,0;3.1222,9.048,0;3.9854,8.543,0;-6.241,1.6469,0;-6.2467,3.6716,0;-4.4941,1.65,0;-3.6231,2.1583,0;2.2502,8.5479,0;1.369,4.044,0;1.3675,5.044,0;3.1134,7.0428,0;-.3676,5.0464,0;3.9854,7.5429,0;-5.3706,2.1583,0;-5.3734,3.1707,0;-3.6231,3.1696,0;2.2414,7.5428,0;.4977,3.5426,0;-4.4941,3.6725,0;.5036,5.5477,0;-.375,4.0413,0;-2.7542,4.6746,0;-2.7571,3.6697,0;-3.6252,5.1773,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;1.374,7.0453,0;5.716,6.5405,0;.5008,1.5426,0;-3.6242,6.1773,0;3.7208,.8236,0;-4.499,4.6753,0;3.0136,-.7575,0;-1.8918,3.1684,0;.5065,6.5477,0;-7.5525,1.9026,0;-7.5562,3.4152,0;3.1244,9.548,0;4.4191,8.7917,0;-6.2389,1.1469,0;-6.2475,4.1716,0;-4.4934,1.15,0;-3.1895,1.9093,0;1.8187,8.8004,0;1.802,3.794,0;1.8009,5.2934,0;3.1135,6.5428,0;-.7995,5.2983,0;-2.3208,4.924,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.0007,2.5418,0;.9993,2.5434,0;1.1252,7.479,0;1.6227,6.6115,0;3.47,-.9616,0;
Duplicates	CHEMBL5195782_p0;CHEMBL5206666_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195782_p0.sdf