CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193139_s0 (2535605)

Formula C₂₆H₂₃N₅O₃

MW 453.5

InChIKey GBVQGBYXNLUIJH-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 26.7801

PM7_Total_Energy_ev -5318.83512

PM7_Electronic_Energy_ev -45790.06468

PM7_Dipole_Debye 6.81997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 454.22

PM7_COSMO_Volue_cubic_ang 538.17

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 3.3828542810098794

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

SMILES c1ccc(c(c1)c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)Cc5cccnc5)C

Canonical_SMILES O=C([C@@H]1CN(C(=O)C1)Cc1cccnc1)Nc1ccc(cc1)c1onc(n1)c1ccccc1C

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

InChI_3D 1S/C26H23N5O3/c1-17-5-2-3-7-22(17)24-29-26(34-30-24)19-8-10-21(11-9-19)28-25(33)20-13-23(32)31(16-20)15-18-6-4-12-27-14-18/h2-12,14,20H,13,15-16H2,1H3,(H,28,33)/t20-/m0/s1

AuxInfo 1/1/N:25,2,1,3,7,8,4,5,6,9,10,11,22,12,26,23,16,15,13,24,17,14,20,18,21,19,27,31,28,29,30,32,33,34/E:(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;;s5d6;d4;s8d12;d7s14;s9d10;s14;s13;;;s20;;s21s22s23;s16;s15;d11s12;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:2.5487,-11.1214,0;1.8863,-11.8707,0;-.8675,.4975,0;2.2364,-10.1714,0;2.221,-6.2426,0;.57,-5.7092,0;.9018,-11.6679,0;;2.53,-5.286,0;.879,-4.7527,0;-.8675,1.5027,0;.8675,1.5027,0;1.2426,-6.4493,0;1.2519,-9.9685,0;.8675,.4975,0;.5796,-10.7157,0;1.8606,-4.5362,0;.9398,-9.0185,0;.9352,-7.4009,0;3.5134,-.1012,0;3.1458,-3.3751,0;4.1845,-.8425,0;2.7036,-1.504,0;3.6838,-1.7098,0;-.3998,-10.514,0;1.7328,-.0038,0;0,2.0104,0;1.5267,-8.207,0;-.0142,-8.7133,0;2.5981,-.505,0;2.168,-3.5847,0;3.7216,.8769,0;3.8162,-4.1171,0;-.0167,-7.7087,0;3.0384,-11.2223,0;2.0445,-12.345,0;-1.3001,.2469,0;2.5692,-9.7982,0;2.5557,-6.6141,0;.0813,-5.8147,0;.5707,-12.0425,0;0,-.5,0;3.0192,-5.1827,0;.5427,-4.3827,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5892,-1.136,0;4.5183,-.4703,0;2.2036,-1.5046,0;2.6522,-2.0014,0;4.1407,-1.9128,0;-.5007,-11.0037,0;-.2989,-10.0242,0;-.8895,-10.4131,0;1.4822,-.4364,0;1.9834,.4289,0;1.8328,-3.2137,0;

Duplicates CHEMBL5193139_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193139_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193139_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193139_s0.sdf

Formula	C₂₆H₂₃N₅O₃
MW	453.5
InChIKey	GBVQGBYXNLUIJH-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	26.7801
PM7_Total_Energy_ev	-5318.83512
PM7_Electronic_Energy_ev	-45790.06468
PM7_Dipole_Debye	6.81997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	454.22
PM7_COSMO_Volue_cubic_ang	538.17
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	3.3828542810098794
OPENEYE_Name	(3~{S})-~{N}-[4-[3-(o-tolyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(3-pyridylmethyl)pyrrolidine-3-carboxamide
SMILES	c1ccc(c(c1)c2nc(on2)c3ccc(cc3)NC(=O)C4CC(=O)N(C4)Cc5cccnc5)C
Canonical_SMILES	O=C([C@@H]1CN(C(=O)C1)Cc1cccnc1)Nc1ccc(cc1)c1onc(n1)c1ccccc1C
InChI	1/C26H23N5O3/c1-17-5-2-3-7-22(17)24-29-26(34-30-24)19-8-10-21(11-9-19)28-25(33)20-13-23(32)31(16-20)15-18-6-4-12-27-14-18/h2-12,14,20H,13,15-16H2,1H3,(H,28,33)/f/h28H
InChI_3D	1S/C26H23N5O3/c1-17-5-2-3-7-22(17)24-29-26(34-30-24)19-8-10-21(11-9-19)28-25(33)20-13-23(32)31(16-20)15-18-6-4-12-27-14-18/h2-12,14,20H,13,15-16H2,1H3,(H,28,33)/t20-/m0/s1
AuxInfo	1/1/N:25,2,1,3,7,8,4,5,6,9,10,11,22,12,26,23,16,15,13,24,17,14,20,18,21,19,27,31,28,29,30,32,33,34/E:(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;;s5d6;d4;s8d12;d7s14;s9d10;s14;s13;;;s20;;s21s22s23;s16;s15;d11s12;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:2.5487,-11.1214,0;1.8863,-11.8707,0;-.8675,.4975,0;2.2364,-10.1714,0;2.221,-6.2426,0;.57,-5.7092,0;.9018,-11.6679,0;;2.53,-5.286,0;.879,-4.7527,0;-.8675,1.5027,0;.8675,1.5027,0;1.2426,-6.4493,0;1.2519,-9.9685,0;.8675,.4975,0;.5796,-10.7157,0;1.8606,-4.5362,0;.9398,-9.0185,0;.9352,-7.4009,0;3.5134,-.1012,0;3.1458,-3.3751,0;4.1845,-.8425,0;2.7036,-1.504,0;3.6838,-1.7098,0;-.3998,-10.514,0;1.7328,-.0038,0;0,2.0104,0;1.5267,-8.207,0;-.0142,-8.7133,0;2.5981,-.505,0;2.168,-3.5847,0;3.7216,.8769,0;3.8162,-4.1171,0;-.0167,-7.7087,0;3.0384,-11.2223,0;2.0445,-12.345,0;-1.3001,.2469,0;2.5692,-9.7982,0;2.5557,-6.6141,0;.0813,-5.8147,0;.5707,-12.0425,0;0,-.5,0;3.0192,-5.1827,0;.5427,-4.3827,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5892,-1.136,0;4.5183,-.4703,0;2.2036,-1.5046,0;2.6522,-2.0014,0;4.1407,-1.9128,0;-.5007,-11.0037,0;-.2989,-10.0242,0;-.8895,-10.4131,0;1.4822,-.4364,0;1.9834,.4289,0;1.8328,-3.2137,0;
Duplicates	CHEMBL5193139_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193139_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193139_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193139_s0.sdf