CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190043_p0 (2532210)

Formula C₃₃H₂₆N₂O₇

MW 562.58

InChIKey VNGBRHVKKJRRMS-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.34

logP 5.14688

PSA 133.23

MR 158.832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.01663

PM7_Total_Energy_ev -6841.30696

PM7_Electronic_Energy_ev -66468.30096

PM7_Dipole_Debye 4.0404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 531.17

PM7_COSMO_Volue_cubic_ang 653.88

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.406682385035074

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

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CC(CC6C(=O)O)O

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1C[C@@H](C[C@H]1C(=O)O)O

InChI 1/C33H26N2O7/c34-16-20-4-3-5-21(12-20)19-40-25-10-8-23(17-35-18-24(36)13-28(35)33(38)39)29(14-25)41-30-15-31(37)42-32-26-7-2-1-6-22(26)9-11-27(30)32/h1-12,14-15,24,28,36H,13,17-19H2,(H,38,39)/f/h38H

InChI_3D 1S/C33H26N2O7/c34-16-20-4-3-5-21(12-20)19-40-25-10-8-23(17-35-18-24(36)13-28(35)33(38)39)29(14-25)41-30-15-31(37)42-32-26-7-2-1-6-22(26)9-11-27(30)32/h1-12,14-15,24,28,36H,13,17-19H2,(H,38,39)/t24-,28+/m1/s1

AuxInfo 1/1/N:2,3,4,5,10,6,7,11,8,12,9,13,28,14,24,1,32,29,33,15,19,16,20,31,22,17,18,30,23,25,26,21,27,34,35,40,36,37,39,42,41,38/E:(38,39)/F:2,3,4,5,10,6,7,11,8,12,9,13,28,14,24,1,32,29,33,15,19,16,20,31,22,17,18,30,23,25,26,21,27,34,35,40,36,39,37,42,41,38/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;;s27s28;s28s29;s20;s19;t1;s29s30s32;d26;d27;s21s26;s27;s31;s23s25;s22s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s39;s40;/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;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;1.374,7.0453,0;5.716,6.5405,0;.5008,1.5426,0;-3.6242,6.1773,0;-2.7143,.8292,0;-4.499,4.6753,0;-2.0108,-.7535,0;2.7127,-.3666,0;-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;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;1.1252,7.479,0;1.6227,6.6115,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5190043_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p0.sdf

Formula	C₃₃H₂₆N₂O₇
MW	562.58
InChIKey	VNGBRHVKKJRRMS-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.34
logP	5.14688
PSA	133.23
MR	158.832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.01663
PM7_Total_Energy_ev	-6841.30696
PM7_Electronic_Energy_ev	-66468.30096
PM7_Dipole_Debye	4.0404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	531.17
PM7_COSMO_Volue_cubic_ang	653.88
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.406682385035074
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CC(CC6C(=O)O)O
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1C[C@@H](C[C@H]1C(=O)O)O
InChI	1/C33H26N2O7/c34-16-20-4-3-5-21(12-20)19-40-25-10-8-23(17-35-18-24(36)13-28(35)33(38)39)29(14-25)41-30-15-31(37)42-32-26-7-2-1-6-22(26)9-11-27(30)32/h1-12,14-15,24,28,36H,13,17-19H2,(H,38,39)/f/h38H
InChI_3D	1S/C33H26N2O7/c34-16-20-4-3-5-21(12-20)19-40-25-10-8-23(17-35-18-24(36)13-28(35)33(38)39)29(14-25)41-30-15-31(37)42-32-26-7-2-1-6-22(26)9-11-27(30)32/h1-12,14-15,24,28,36H,13,17-19H2,(H,38,39)/t24-,28+/m1/s1
AuxInfo	1/1/N:2,3,4,5,10,6,7,11,8,12,9,13,28,14,24,1,32,29,33,15,19,16,20,31,22,17,18,30,23,25,26,21,27,34,35,40,36,37,39,42,41,38/E:(38,39)/F:2,3,4,5,10,6,7,11,8,12,9,13,28,14,24,1,32,29,33,15,19,16,20,31,22,17,18,30,23,25,26,21,27,34,35,40,36,39,37,42,41,38/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;;s27s28;s28s29;s20;s19;t1;s29s30s32;d26;d27;s21s26;s27;s31;s23s25;s22s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s39;s40;/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;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;1.374,7.0453,0;5.716,6.5405,0;.5008,1.5426,0;-3.6242,6.1773,0;-2.7143,.8292,0;-4.499,4.6753,0;-2.0108,-.7535,0;2.7127,-.3666,0;-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;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;1.1252,7.479,0;1.6227,6.6115,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5190043_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p0.sdf