CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186631 (2528488)

Formula C₂₄H₃₄N₂O₅

MW 430.54

InChIKey AVRRNNARZUVQNL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.77518

PSA 114.02

MR 117.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.12996

PM7_Total_Energy_ev -5254.26965

PM7_Electronic_Energy_ev -51218.30849

PM7_Dipole_Debye 5.18439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 400.71

PM7_COSMO_Volue_cubic_ang 525.1

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.4571559004793424

OPENEYE_Name (3~{R})-3-[(1~{R},2~{S},3~{R},5~{R},6~{R},9~{R},10~{R},13~{S},15~{S})-16-cyano-3,13-dihydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-5-yl]butanoic acid

SMILES C(#N)N1C23C=CC4(O1)C(C2(CCC(C3)O)C)CCC5(C4C(CC5C(C)CC(=O)O)O)C

Canonical_SMILES N#CN1O[C@@]23C=C[C@@]41C[C@@H](O)CC[C@@]4([C@H]3CC[C@]1([C@H]2[C@H](O)C[C@@H]1[C@@H](CC(=O)O)C)C)C

InChI 1/C24H34N2O5/c1-14(10-19(29)30)16-11-17(28)20-21(16,2)6-5-18-22(3)7-4-15(27)12-23(22)8-9-24(18,20)31-26(23)13-25/h8-9,14-18,20,27-28H,4-7,10-12H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H34N2O5/c1-14(10-19(29)30)16-11-17(28)20-21(16,2)6-5-18-22(3)7-4-15(27)12-23(22)8-9-24(18,20)31-26(23)13-25/h8-9,14-18,20,27-28H,4-7,10-12H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18-,20-,21-,22-,23-,24-/m1/s1

AuxInfo 1/1/N:22,21,20,6,5,7,8,2,3,23,9,10,1,24,14,13,15,11,4,12,19,18,16,17,25,26,30,31,27,29,28/E:(29,30)/F:22,21,20,6,5,7,8,2,3,23,9,10,1,24,14,13,15,11,4,12,19,18,16,17,25,26,30,31,29,27,28/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s5;s6;;;s5;;s9;s6s10;s9s12;s2s10;s3s11s12;s8s11s16;s7s12s13;s18;s19;;s4;s13s22s23;t1;s1s16;d4;s17s26;s4;s14;s15;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;s31;/rC:;-2.75,0,0;-3.75,0,0;-7.1201,5.2536,0;-4.25,2.5981,0;-1.25,2.5981,0;-5.25,2.5981,0;-2.25,2.5981,0;-6.8327,.5296,0;-1.25,.866,0;-3.75,1.7321,0;-5.25,.866,0;-6.7281,1.5241,0;-.75,1.7321,0;-5.9191,.1229,0;-2.25,.866,0;-4.25,.866,0;-2.75,1.7321,0;-5.75,1.7321,0;-1.75,1.7321,0;-4.75,1.7321,0;-7.9056,3.16,0;-7.0156,4.2591,0;-6.9111,3.2646,0;1,0,0;-1.75,0,0;-8.0337,5.6603,0;-4.75,0,0;-6.3111,5.8414,0;.016,1.0893,0;-6.7941,-1.3927,0;-2.5,-.433,0;-4,-.433,0;-3.7802,2.7691,0;-4.3368,3.0905,0;-.7802,2.7691,0;-1.3368,3.0905,0;-5.1632,3.0905,0;-5.7198,2.7691,0;-2.1632,3.0905,0;-2.7198,2.7691,0;-7.3217,.6336,0;-6.9872,.0541,0;-1.3368,.3736,0;-.7802,.695,0;-3.5,1.299,0;-5.7473,.9183,0;-7.2281,1.5241,0;-.367,2.0534,0;-5.5146,-.171,0;-1.75,1.2321,0;-1.75,2.2321,0;-1.25,1.7321,0;-4.75,1.2321,0;-4.75,2.2321,0;-4.25,1.7321,0;-7.9579,3.6573,0;-7.8533,2.6628,0;-8.4029,3.1078,0;-7.5129,4.2068,0;-6.5183,4.3113,0;-6.4138,3.3168,0;-6.3634,6.3386,0;.4859,1.2603,0;-6.5441,-1.8257,0;

Duplicates CHEMBL5186631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186631.sdf

Formula	C₂₄H₃₄N₂O₅
MW	430.54
InChIKey	AVRRNNARZUVQNL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.77518
PSA	114.02
MR	117.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.12996
PM7_Total_Energy_ev	-5254.26965
PM7_Electronic_Energy_ev	-51218.30849
PM7_Dipole_Debye	5.18439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	400.71
PM7_COSMO_Volue_cubic_ang	525.1
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.4571559004793424
OPENEYE_Name	(3~{R})-3-[(1~{R},2~{S},3~{R},5~{R},6~{R},9~{R},10~{R},13~{S},15~{S})-16-cyano-3,13-dihydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-5-yl]butanoic acid
SMILES	C(#N)N1C23C=CC4(O1)C(C2(CCC(C3)O)C)CCC5(C4C(CC5C(C)CC(=O)O)O)C
Canonical_SMILES	N#CN1O[C@@]23C=C[C@@]41C[C@@H](O)CC[C@@]4([C@H]3CC[C@]1([C@H]2[C@H](O)C[C@@H]1[C@@H](CC(=O)O)C)C)C
InChI	1/C24H34N2O5/c1-14(10-19(29)30)16-11-17(28)20-21(16,2)6-5-18-22(3)7-4-15(27)12-23(22)8-9-24(18,20)31-26(23)13-25/h8-9,14-18,20,27-28H,4-7,10-12H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H34N2O5/c1-14(10-19(29)30)16-11-17(28)20-21(16,2)6-5-18-22(3)7-4-15(27)12-23(22)8-9-24(18,20)31-26(23)13-25/h8-9,14-18,20,27-28H,4-7,10-12H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18-,20-,21-,22-,23-,24-/m1/s1
AuxInfo	1/1/N:22,21,20,6,5,7,8,2,3,23,9,10,1,24,14,13,15,11,4,12,19,18,16,17,25,26,30,31,27,29,28/E:(29,30)/F:22,21,20,6,5,7,8,2,3,23,9,10,1,24,14,13,15,11,4,12,19,18,16,17,25,26,30,31,29,27,28/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s5;s6;;;s5;;s9;s6s10;s9s12;s2s10;s3s11s12;s8s11s16;s7s12s13;s18;s19;;s4;s13s22s23;t1;s1s16;d4;s17s26;s4;s14;s15;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s30;s31;/rC:;-2.75,0,0;-3.75,0,0;-7.1201,5.2536,0;-4.25,2.5981,0;-1.25,2.5981,0;-5.25,2.5981,0;-2.25,2.5981,0;-6.8327,.5296,0;-1.25,.866,0;-3.75,1.7321,0;-5.25,.866,0;-6.7281,1.5241,0;-.75,1.7321,0;-5.9191,.1229,0;-2.25,.866,0;-4.25,.866,0;-2.75,1.7321,0;-5.75,1.7321,0;-1.75,1.7321,0;-4.75,1.7321,0;-7.9056,3.16,0;-7.0156,4.2591,0;-6.9111,3.2646,0;1,0,0;-1.75,0,0;-8.0337,5.6603,0;-4.75,0,0;-6.3111,5.8414,0;.016,1.0893,0;-6.7941,-1.3927,0;-2.5,-.433,0;-4,-.433,0;-3.7802,2.7691,0;-4.3368,3.0905,0;-.7802,2.7691,0;-1.3368,3.0905,0;-5.1632,3.0905,0;-5.7198,2.7691,0;-2.1632,3.0905,0;-2.7198,2.7691,0;-7.3217,.6336,0;-6.9872,.0541,0;-1.3368,.3736,0;-.7802,.695,0;-3.5,1.299,0;-5.7473,.9183,0;-7.2281,1.5241,0;-.367,2.0534,0;-5.5146,-.171,0;-1.75,1.2321,0;-1.75,2.2321,0;-1.25,1.7321,0;-4.75,1.2321,0;-4.75,2.2321,0;-4.25,1.7321,0;-7.9579,3.6573,0;-7.8533,2.6628,0;-8.4029,3.1078,0;-7.5129,4.2068,0;-6.5183,4.3113,0;-6.4138,3.3168,0;-6.3634,6.3386,0;.4859,1.2603,0;-6.5441,-1.8257,0;
Duplicates	CHEMBL5186631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186631.sdf