CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194358 (2536971)

Formula C₂₉H₄₄N₂O₂

MW 452.68

InChIKey UEUZLBAZZXUYRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.17798

PSA 56.49

MR 138.362

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.18456

PM7_Total_Energy_ev -5117.33228

PM7_Electronic_Energy_ev -54093.6811

PM7_Dipole_Debye 6.32653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 463.85

PM7_COSMO_Volue_cubic_ang 608.33

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.4428382588315993

OPENEYE_Name (1~{S},2~{R},5~{R},6~{R},9~{R},10~{R},13~{S},15~{S})-13-hydroxy-6,10-dimethyl-5-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-17-oxa-16-azapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-ene-16-carbonitrile

SMILES C(#N)N1C23C=CC4(O1)C5CCC(C5(CCC4C2(CCC(C3)O)C)C)C(C=CC(C)C(C)C)C

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

InChI 1/C29H44N2O2/c1-19(2)20(3)7-8-21(4)23-9-10-24-26(23,5)13-12-25-27(6)14-11-22(32)17-28(27)15-16-29(24,25)33-31(28)18-30/h7-8,15-16,19-25,32H,9-14,17H2,1-6H3

InChI_3D 1S/C29H44N2O2/c1-19(2)20(3)7-8-21(4)23-9-10-24-26(23,5)13-12-25-27(6)14-11-22(32)17-28(27)15-16-29(24,25)33-31(28)18-30/h7-8,15-16,19-25,32H,9-14,17H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

AuxInfo 1/0/N:25,26,24,23,21,22,5,4,8,6,9,7,10,11,2,3,12,1,29,28,27,16,15,13,14,19,20,17,18,30,31,33,32/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;w4;;;s6;;s7;s9;;s6;s7;s8;s9s12;s2s12;s3s13s14;s10s13s15;s11s14s17;s19;s20;;;;;s4s15s23;s5s24;s25s26s28;t1;s1s17;s18s31;s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s33;/rC:;-1,-1.7321,0;-1.5,-2.5981,0;-6.3145,-4.6169,0;-5.7267,-5.4259,0;-2.691,-4.4152,0;-4,-1.732,0;-3.5,-5.0029,0;-2.5,-2.5981,0;-4.5,-2.5981,0;-3,-1.7321,0;-1,-1.7321,0;-3,-3.4641,0;-3,-1.7321,0;-4.309,-4.4152,0;-1.5,-2.5981,0;-1.5,-.866,0;-2.5,-2.5981,0;-4,-3.4641,0;-2.5,-.866,0;-4.5408,-5.1284,0;-3,0,0;-6.8213,-3.2966,0;-7.047,-5.9327,0;-5.6266,-7.6598,0;-4.3063,-7.1529,0;-5.9077,-3.7034,0;-6.1334,-6.3395,0;-5.2199,-6.7462,0;1,0,0;-1,0,0;-3,-3.4641,0;-1.6736,-3.5829,0;-.5,-1.7321,0;-1.25,-3.0311,0;-6.8117,-4.6692,0;-5.2294,-5.3737,0;-2.441,-4.8482,0;-2.2342,-4.2118,0;-3.9132,-1.2396,0;-4.4698,-1.561,0;-3.8346,-5.3745,0;-3.1654,-5.3745,0;-2.9698,-2.7691,0;-2.4132,-3.0905,0;-4.883,-2.2767,0;-4.883,-2.9195,0;-3.383,-1.4107,0;-3.383,-2.0534,0;-.617,-2.0534,0;-.617,-1.4107,0;-3.2939,-3.8686,0;-2.5,-1.7321,0;-4.559,-4.8482,0;-1.0302,-2.7691,0;-5.0163,-4.9739,0;-4.0653,-5.283,0;-4.6953,-5.604,0;-3.433,-.25,0;-2.567,.25,0;-3.25,.433,0;-7.0246,-3.7534,0;-6.6179,-2.8399,0;-7.278,-3.0933,0;-6.8436,-5.476,0;-7.2503,-6.3895,0;-7.5037,-5.7294,0;-6.0834,-7.4564,0;-5.1698,-7.8631,0;-5.83,-8.1165,0;-4.5097,-7.6097,0;-4.103,-6.6962,0;-3.8495,-7.3563,0;-5.7044,-3.2466,0;-6.3368,-6.7962,0;-5.0165,-6.2894,0;-1.2906,-3.9043,0;

Duplicates CHEMBL5194358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194358.sdf

Formula	C₂₉H₄₄N₂O₂
MW	452.68
InChIKey	UEUZLBAZZXUYRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.17798
PSA	56.49
MR	138.362
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.18456
PM7_Total_Energy_ev	-5117.33228
PM7_Electronic_Energy_ev	-54093.6811
PM7_Dipole_Debye	6.32653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	463.85
PM7_COSMO_Volue_cubic_ang	608.33
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.4428382588315993
OPENEYE_Name	(1~{S},2~{R},5~{R},6~{R},9~{R},10~{R},13~{S},15~{S})-13-hydroxy-6,10-dimethyl-5-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-17-oxa-16-azapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-ene-16-carbonitrile
SMILES	C(#N)N1C23C=CC4(O1)C5CCC(C5(CCC4C2(CCC(C3)O)C)C)C(C=CC(C)C(C)C)C
Canonical_SMILES	N#CN1O[C@@]23C=C[C@@]41C[C@@H](O)CC[C@@]4([C@H]3CC[C@]1([C@H]2CC[C@@H]1[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
InChI	1/C29H44N2O2/c1-19(2)20(3)7-8-21(4)23-9-10-24-26(23,5)13-12-25-27(6)14-11-22(32)17-28(27)15-16-29(24,25)33-31(28)18-30/h7-8,15-16,19-25,32H,9-14,17H2,1-6H3
InChI_3D	1S/C29H44N2O2/c1-19(2)20(3)7-8-21(4)23-9-10-24-26(23,5)13-12-25-27(6)14-11-22(32)17-28(27)15-16-29(24,25)33-31(28)18-30/h7-8,15-16,19-25,32H,9-14,17H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
AuxInfo	1/0/N:25,26,24,23,21,22,5,4,8,6,9,7,10,11,2,3,12,1,29,28,27,16,15,13,14,19,20,17,18,30,31,33,32/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;w4;;;s6;;s7;s9;;s6;s7;s8;s9s12;s2s12;s3s13s14;s10s13s15;s11s14s17;s19;s20;;;;;s4s15s23;s5s24;s25s26s28;t1;s1s17;s18s31;s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s33;/rC:;-1,-1.7321,0;-1.5,-2.5981,0;-6.3145,-4.6169,0;-5.7267,-5.4259,0;-2.691,-4.4152,0;-4,-1.732,0;-3.5,-5.0029,0;-2.5,-2.5981,0;-4.5,-2.5981,0;-3,-1.7321,0;-1,-1.7321,0;-3,-3.4641,0;-3,-1.7321,0;-4.309,-4.4152,0;-1.5,-2.5981,0;-1.5,-.866,0;-2.5,-2.5981,0;-4,-3.4641,0;-2.5,-.866,0;-4.5408,-5.1284,0;-3,0,0;-6.8213,-3.2966,0;-7.047,-5.9327,0;-5.6266,-7.6598,0;-4.3063,-7.1529,0;-5.9077,-3.7034,0;-6.1334,-6.3395,0;-5.2199,-6.7462,0;1,0,0;-1,0,0;-3,-3.4641,0;-1.6736,-3.5829,0;-.5,-1.7321,0;-1.25,-3.0311,0;-6.8117,-4.6692,0;-5.2294,-5.3737,0;-2.441,-4.8482,0;-2.2342,-4.2118,0;-3.9132,-1.2396,0;-4.4698,-1.561,0;-3.8346,-5.3745,0;-3.1654,-5.3745,0;-2.9698,-2.7691,0;-2.4132,-3.0905,0;-4.883,-2.2767,0;-4.883,-2.9195,0;-3.383,-1.4107,0;-3.383,-2.0534,0;-.617,-2.0534,0;-.617,-1.4107,0;-3.2939,-3.8686,0;-2.5,-1.7321,0;-4.559,-4.8482,0;-1.0302,-2.7691,0;-5.0163,-4.9739,0;-4.0653,-5.283,0;-4.6953,-5.604,0;-3.433,-.25,0;-2.567,.25,0;-3.25,.433,0;-7.0246,-3.7534,0;-6.6179,-2.8399,0;-7.278,-3.0933,0;-6.8436,-5.476,0;-7.2503,-6.3895,0;-7.5037,-5.7294,0;-6.0834,-7.4564,0;-5.1698,-7.8631,0;-5.83,-8.1165,0;-4.5097,-7.6097,0;-4.103,-6.6962,0;-3.8495,-7.3563,0;-5.7044,-3.2466,0;-6.3368,-6.7962,0;-5.0165,-6.2894,0;-1.2906,-3.9043,0;
Duplicates	CHEMBL5194358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194358.sdf