CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189132_s0 (2531177)

Formula C₂₆H₂₃N₅O₃

MW 453.5

InChIKey NOWWNRFZHPFYIK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.1051

PSA 101.22

MR 130.856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.26214

PM7_Total_Energy_ev -5318.93326

PM7_Electronic_Energy_ev -45152.3996

PM7_Dipole_Debye 8.46483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 461.24

PM7_COSMO_Volue_cubic_ang 534.61

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.3205542946286553

OPENEYE_Name (3~{S})-5-oxo-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]-1-(4-pyridylmethyl)pyrrolidine-3-carboxamide

SMILES c1cc(ccc1c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)Cc5ccncc5)C

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)Cc1ccncc1)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C

InChI 1/C26H23N5O3/c1-17-2-4-19(5-3-17)24-29-26(34-30-24)20-6-8-22(9-7-20)28-25(33)21-14-23(32)31(16-21)15-18-10-12-27-13-11-18/h2-13,21H,14-16H2,1H3,(H,28,33)/f/h28H

InChI_3D 1S/C26H23N5O3/c1-17-2-4-19(5-3-17)24-29-26(34-30-24)20-6-8-22(9-7-20)28-25(33)21-14-23(32)31(16-21)15-18-10-12-27-13-11-18/h2-13,21H,14-16H2,1H3,(H,28,33)/t21-/m0/s1

AuxInfo 1/1/N:25,5,6,1,2,3,4,7,8,9,10,11,12,22,26,23,15,16,13,14,24,17,20,18,21,19,27,31,28,29,30,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s5d6;s9d10;s7d8;s13;s14;;;s20;;s21s22s23;s15;s16;s11d12;s18d19;d18;s20s23s26;s17s21;d20;d21;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s31;/rC:-.3366,-13.0279,0;-1.6214,-11.8618,0;-.012,-8.2788,0;1.713,-8.4642,0;-1.0122,-13.7722,0;-2.297,-12.6062,0;.0954,-7.2794,0;1.8204,-7.4648,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6447,-12.0764,0;.7973,-8.8662,0;-1.9958,-13.5651,0;;1.0122,-6.8673,0;.0274,-11.336,0;.6905,-9.8605,0;-.8082,-2.5896,0;.3114,-5.2833,0;-.5032,-3.5418,0;.8116,-2.592,0;.4983,-3.5434,0;-2.6678,-14.3056,0;0,-1,0;0,2.0104,0;-.1781,-10.3558,0;1.0229,-11.4458,0;0,-2,0;1.119,-5.873,0;-1.7589,-2.2795,0;-.6031,-5.6879,0;1.4344,-10.5293,0;.1522,-13.133,0;-1.7733,-11.3855,0;-.469,-8.4818,0;2.1164,-8.7596,0;-.8582,-14.2479,0;-2.7853,-12.4988,0;-.3093,-6.9858,0;2.2783,-7.2638,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4521,-4.0392,0;-.9926,-3.6442,0;1.0627,-2.1597,0;1.2677,-2.7969,0;.9871,-3.6489,0;-2.2976,-14.6417,0;-3.0381,-13.9696,0;-3.0039,-14.6759,0;.5,-1,0;-.5,-1,0;1.5762,-5.6707,0;

Duplicates CHEMBL5189132_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189132_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189132_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189132_s0.sdf

Formula	C₂₆H₂₃N₅O₃
MW	453.5
InChIKey	NOWWNRFZHPFYIK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.1051
PSA	101.22
MR	130.856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.26214
PM7_Total_Energy_ev	-5318.93326
PM7_Electronic_Energy_ev	-45152.3996
PM7_Dipole_Debye	8.46483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	461.24
PM7_COSMO_Volue_cubic_ang	534.61
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.3205542946286553
OPENEYE_Name	(3~{S})-5-oxo-~{N}-[4-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]-1-(4-pyridylmethyl)pyrrolidine-3-carboxamide
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)Cc5ccncc5)C
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)Cc1ccncc1)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)C
InChI	1/C26H23N5O3/c1-17-2-4-19(5-3-17)24-29-26(34-30-24)20-6-8-22(9-7-20)28-25(33)21-14-23(32)31(16-21)15-18-10-12-27-13-11-18/h2-13,21H,14-16H2,1H3,(H,28,33)/f/h28H
InChI_3D	1S/C26H23N5O3/c1-17-2-4-19(5-3-17)24-29-26(34-30-24)20-6-8-22(9-7-20)28-25(33)21-14-23(32)31(16-21)15-18-10-12-27-13-11-18/h2-13,21H,14-16H2,1H3,(H,28,33)/t21-/m0/s1
AuxInfo	1/1/N:25,5,6,1,2,3,4,7,8,9,10,11,12,22,26,23,15,16,13,14,24,17,20,18,21,19,27,31,28,29,30,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s5d6;s9d10;s7d8;s13;s14;;;s20;;s21s22s23;s15;s16;s11d12;s18d19;d18;s20s23s26;s17s21;d20;d21;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s31;/rC:-.3366,-13.0279,0;-1.6214,-11.8618,0;-.012,-8.2788,0;1.713,-8.4642,0;-1.0122,-13.7722,0;-2.297,-12.6062,0;.0954,-7.2794,0;1.8204,-7.4648,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6447,-12.0764,0;.7973,-8.8662,0;-1.9958,-13.5651,0;;1.0122,-6.8673,0;.0274,-11.336,0;.6905,-9.8605,0;-.8082,-2.5896,0;.3114,-5.2833,0;-.5032,-3.5418,0;.8116,-2.592,0;.4983,-3.5434,0;-2.6678,-14.3056,0;0,-1,0;0,2.0104,0;-.1781,-10.3558,0;1.0229,-11.4458,0;0,-2,0;1.119,-5.873,0;-1.7589,-2.2795,0;-.6031,-5.6879,0;1.4344,-10.5293,0;.1522,-13.133,0;-1.7733,-11.3855,0;-.469,-8.4818,0;2.1164,-8.7596,0;-.8582,-14.2479,0;-2.7853,-12.4988,0;-.3093,-6.9858,0;2.2783,-7.2638,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4521,-4.0392,0;-.9926,-3.6442,0;1.0627,-2.1597,0;1.2677,-2.7969,0;.9871,-3.6489,0;-2.2976,-14.6417,0;-3.0381,-13.9696,0;-3.0039,-14.6759,0;.5,-1,0;-.5,-1,0;1.5762,-5.6707,0;
Duplicates	CHEMBL5189132_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189132_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189132_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189132_s0.sdf