CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188556_p0 (2530541)

Formula C₃₃H₂₅ClN₂O₆

MW 581.02

InChIKey NEAPIRUMEFHPJE-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 42

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 3.32

logP 6.82948

PSA 113

MR 162.68

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.08272

PM7_Total_Energy_ev -6799.12168

PM7_Electronic_Energy_ev -70268.73015

PM7_Dipole_Debye 6.78618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 496.77

PM7_COSMO_Volue_cubic_ang 679.81

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.255559632133108

OPENEYE_Name (1~{S},2~{S})-1-[[5-chloro-4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2Cl)CN3CCCC3C(=O)O)Oc4c5ccc6ccccc6c5oc(=O)c4

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)CN1CCC[C@H]1C(=O)O

InChI 1/C33H25ClN2O6/c34-26-14-23(18-36-12-4-9-27(36)33(38)39)28(15-30(26)40-19-21-6-3-5-20(13-21)17-35)41-29-16-31(37)42-32-24-8-2-1-7-22(24)10-11-25(29)32/h1-3,5-8,10-11,13-16,27H,4,9,12,18-19H2,(H,38,39)/f/h38H

InChI_3D 1S/C33H25ClN2O6/c34-26-14-23(18-36-12-4-9-27(36)33(38)39)28(15-30(26)40-19-21-6-3-5-20(13-21)17-35)41-29-16-31(37)42-32-24-8-2-1-7-22(24)10-11-25(29)32/h1-3,5-8,10-11,13-16,27H,4,9,12,18-19H2,(H,38,39)/t27-/m0/s1

AuxInfo 1/1/N:2,3,4,28,5,10,6,7,29,8,9,30,11,12,13,24,1,32,33,14,18,15,19,16,17,23,31,21,25,22,26,20,27,42,34,35,36,37,39,41,40,38/E:(38,39)/F:2,3,4,28,5,10,6,7,29,8,9,30,11,12,13,24,1,32,33,14,18,15,19,16,17,23,31,21,25,22,26,20,27,42,34,35,36,39,37,41,40,38/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;;s1s5d11;d6s8;d7s15;s9;d10s11;d12;s16d17;d13s19;s13;s12d22;;s17d24;s24;;;s28;s28;s27s29;s19;s18;t1;s30s31s32;d26;d27;s20s26;s27;s21s25;s22s33;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s39;/rC:4.8285,7.0799,0;-7.1049,2.125,0;-7.1123,3.1374,0;3.0825,9.0709,0;3.95,8.5735,0;-6.2238,1.6224,0;-6.2384,3.6471,0;-4.4769,1.6331,0;-3.6081,2.1453,0;2.2149,8.5631,0;3.0913,7.0657,0;1.3668,4.0478,0;-.3742,5.0426,0;3.9589,7.5735,0;-5.3556,2.1376,0;-5.3629,3.15,0;-3.6126,3.1566,0;2.215,7.558,0;.4977,3.5426,0;-4.4858,3.6557,0;-.3683,4.0425,0;.4948,5.5478,0;1.3697,5.0529,0;-2.7503,4.6654,0;-2.7488,3.6605,0;-3.6235,5.1643,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;1.3519,7.0529,0;5.6982,6.5863,0;.5008,1.5426,0;-3.6269,6.1643,0;3.7208,.8236,0;-4.4951,4.6584,0;3.0136,-.7575,0;-1.8813,3.163,0;.4889,6.5477,0;2.2342,5.5555,0;-7.5364,1.8723,0;-7.5467,3.3849,0;3.0802,9.5709,0;4.3815,8.8261,0;-6.2194,1.1224,0;-6.2413,4.1471,0;-4.474,1.1332,0;-3.1734,1.8982,0;1.7812,8.8118,0;3.0958,6.5658,0;1.7998,3.7978,0;-.8083,5.2906,0;-2.318,4.9167,0;.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;.9993,2.5434,0;-.0007,2.5418,0;1.0993,7.4844,0;1.6045,6.6213,0;3.47,-.9616,0;

Duplicates CHEMBL5188556_p0;CHEMBL5195360_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188556_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188556_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188556_p0.sdf

Formula	C₃₃H₂₅ClN₂O₆
MW	581.02
InChIKey	NEAPIRUMEFHPJE-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	42
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	3.32
logP	6.82948
PSA	113
MR	162.68
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.08272
PM7_Total_Energy_ev	-6799.12168
PM7_Electronic_Energy_ev	-70268.73015
PM7_Dipole_Debye	6.78618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	496.77
PM7_COSMO_Volue_cubic_ang	679.81
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.255559632133108
OPENEYE_Name	(1~{S},2~{S})-1-[[5-chloro-4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2Cl)CN3CCCC3C(=O)O)Oc4c5ccc6ccccc6c5oc(=O)c4
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)CN1CCC[C@H]1C(=O)O
InChI	1/C33H25ClN2O6/c34-26-14-23(18-36-12-4-9-27(36)33(38)39)28(15-30(26)40-19-21-6-3-5-20(13-21)17-35)41-29-16-31(37)42-32-24-8-2-1-7-22(24)10-11-25(29)32/h1-3,5-8,10-11,13-16,27H,4,9,12,18-19H2,(H,38,39)/f/h38H
InChI_3D	1S/C33H25ClN2O6/c34-26-14-23(18-36-12-4-9-27(36)33(38)39)28(15-30(26)40-19-21-6-3-5-20(13-21)17-35)41-29-16-31(37)42-32-24-8-2-1-7-22(24)10-11-25(29)32/h1-3,5-8,10-11,13-16,27H,4,9,12,18-19H2,(H,38,39)/t27-/m0/s1
AuxInfo	1/1/N:2,3,4,28,5,10,6,7,29,8,9,30,11,12,13,24,1,32,33,14,18,15,19,16,17,23,31,21,25,22,26,20,27,42,34,35,36,37,39,41,40,38/E:(38,39)/F:2,3,4,28,5,10,6,7,29,8,9,30,11,12,13,24,1,32,33,14,18,15,19,16,17,23,31,21,25,22,26,20,27,42,34,35,36,39,37,41,40,38/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;;s1s5d11;d6s8;d7s15;s9;d10s11;d12;s16d17;d13s19;s13;s12d22;;s17d24;s24;;;s28;s28;s27s29;s19;s18;t1;s30s31s32;d26;d27;s20s26;s27;s21s25;s22s33;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s39;/rC:4.8285,7.0799,0;-7.1049,2.125,0;-7.1123,3.1374,0;3.0825,9.0709,0;3.95,8.5735,0;-6.2238,1.6224,0;-6.2384,3.6471,0;-4.4769,1.6331,0;-3.6081,2.1453,0;2.2149,8.5631,0;3.0913,7.0657,0;1.3668,4.0478,0;-.3742,5.0426,0;3.9589,7.5735,0;-5.3556,2.1376,0;-5.3629,3.15,0;-3.6126,3.1566,0;2.215,7.558,0;.4977,3.5426,0;-4.4858,3.6557,0;-.3683,4.0425,0;.4948,5.5478,0;1.3697,5.0529,0;-2.7503,4.6654,0;-2.7488,3.6605,0;-3.6235,5.1643,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;1.3519,7.0529,0;5.6982,6.5863,0;.5008,1.5426,0;-3.6269,6.1643,0;3.7208,.8236,0;-4.4951,4.6584,0;3.0136,-.7575,0;-1.8813,3.163,0;.4889,6.5477,0;2.2342,5.5555,0;-7.5364,1.8723,0;-7.5467,3.3849,0;3.0802,9.5709,0;4.3815,8.8261,0;-6.2194,1.1224,0;-6.2413,4.1471,0;-4.474,1.1332,0;-3.1734,1.8982,0;1.7812,8.8118,0;3.0958,6.5658,0;1.7998,3.7978,0;-.8083,5.2906,0;-2.318,4.9167,0;.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;.9993,2.5434,0;-.0007,2.5418,0;1.0993,7.4844,0;1.6045,6.6213,0;3.47,-.9616,0;
Duplicates	CHEMBL5188556_p0;CHEMBL5195360_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188556_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188556_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188556_p0.sdf