CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190043_p7 (2532211)

Formula C₃₃H₂₆N₂O₇

MW 562.58

InChIKey VNGBRHVKKJRRMS-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

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 2.06

logP 5.36108

PSA 134.43

MR 159.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.08048

PM7_Total_Energy_ev -6840.48917

PM7_Electronic_Energy_ev -65600.98555

PM7_Dipole_Debye 4.85879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 547.78

PM7_COSMO_Volue_cubic_ang 652.33

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.4504777306468717

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-pyrrolidin-1-ium-2-carboxylate

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CC(CC6C(=O)[O-])O

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1C[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/h35H

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)/p+1/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:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s35;/rC:-6.9188,3.2493,0;5.2318,7.6714,0;4.5537,8.4232,0;-6.9865,5.8966,0;-7.2865,4.9426,0;4.9211,6.7058,0;3.565,8.2093,0;3.6252,5.5343,0;2.6385,5.3256,0;-6.0046,6.112,0;-2.3259,3.3682,0;-2.9967,4.1099,0;-5.6328,4.4174,0;-1.7131,5.2775,0;-6.6146,4.2019,0;3.9328,6.4998,0;3.2547,7.2515,0;1.959,6.0747,0;-5.3228,5.3735,0;-1.3437,3.5823,0;2.2663,7.0323,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3043,6.6055,0;.9816,5.8632,0;.6117,7.5631,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3461,5.5879,0;-7.2229,2.2967,0;.5008,1.5426,0;-.061,8.3031,0;-2.7143,.8292,0;1.5961,7.7783,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-3.3693,5.8022,0;5.7207,7.7763,0;4.7071,8.8991,0;-7.324,6.2655,0;-7.7749,4.8355,0;5.2554,6.334,0;3.2296,8.5801,0;3.9606,5.1636,0;2.4846,4.8499,0;-5.8547,6.589,0;-2.4787,2.8921,0;-3.4852,4.0035,0;-5.2969,4.047,0;-1.5625,5.7542,0;-.1842,6.4991,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.0438,2.5052,0;-.3021,3.1759,0;-4.4532,6.0762,0;-4.2389,5.0995,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5190043_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p7.sdf

Formula	C₃₃H₂₆N₂O₇
MW	562.58
InChIKey	VNGBRHVKKJRRMS-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
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	2.06
logP	5.36108
PSA	134.43
MR	159.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.08048
PM7_Total_Energy_ev	-6840.48917
PM7_Electronic_Energy_ev	-65600.98555
PM7_Dipole_Debye	4.85879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	547.78
PM7_COSMO_Volue_cubic_ang	652.33
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.4504777306468717
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-pyrrolidin-1-ium-2-carboxylate
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CC(CC6C(=O)[O-])O
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1C[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/h35H
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)/p+1/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:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s35;/rC:-6.9188,3.2493,0;5.2318,7.6714,0;4.5537,8.4232,0;-6.9865,5.8966,0;-7.2865,4.9426,0;4.9211,6.7058,0;3.565,8.2093,0;3.6252,5.5343,0;2.6385,5.3256,0;-6.0046,6.112,0;-2.3259,3.3682,0;-2.9967,4.1099,0;-5.6328,4.4174,0;-1.7131,5.2775,0;-6.6146,4.2019,0;3.9328,6.4998,0;3.2547,7.2515,0;1.959,6.0747,0;-5.3228,5.3735,0;-1.3437,3.5823,0;2.2663,7.0323,0;-2.6953,5.0634,0;-1.0324,4.538,0;.3043,6.6055,0;.9816,5.8632,0;.6117,7.5631,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3461,5.5879,0;-7.2229,2.2967,0;.5008,1.5426,0;-.061,8.3031,0;-2.7143,.8292,0;1.5961,7.7783,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6775,4.9106,0;-3.3693,5.8022,0;5.7207,7.7763,0;4.7071,8.8991,0;-7.324,6.2655,0;-7.7749,4.8355,0;5.2554,6.334,0;3.2296,8.5801,0;3.9606,5.1636,0;2.4846,4.8499,0;-5.8547,6.589,0;-2.4787,2.8921,0;-3.4852,4.0035,0;-5.2969,4.047,0;-1.5625,5.7542,0;-.1842,6.4991,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.0438,2.5052,0;-.3021,3.1759,0;-4.4532,6.0762,0;-4.2389,5.0995,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5190043_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190043_p7.sdf