CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188977_t0 (2530991)

Formula C₂₁H₂₃N₃O₅

MW 397.43

InChIKey VLPQILBTMKPWHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.5356

PSA 113.68

MR 105.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.72517

PM7_Total_Energy_ev -4923.42422

PM7_Electronic_Energy_ev -38733.84346

PM7_Dipole_Debye 5.2706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 412.74

PM7_COSMO_Volue_cubic_ang 457.67

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 3.7920106135504508

OPENEYE_Name (3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(4-propylanilino)-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione

SMILES c1cc(ccc1CCC)NC2=CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O

Canonical_SMILES CCCc1ccc(cc1)NC1=CC(=O)c2c(C1=O)n1C[C@H](OCc1n2)[C@@H](CO)O

InChI 1/C21H23N3O5/c1-2-3-12-4-6-13(7-5-12)22-14-8-15(26)19-20(21(14)28)24-9-17(16(27)10-25)29-11-18(24)23-19/h4-8,16-17,22,25,27H,2-3,9-11H2,1H3

InChI_3D 1S/C21H23N3O5/c1-2-3-12-4-6-13(7-5-12)22-14-8-15(26)19-20(21(14)28)24-9-17(16(27)10-25)29-11-18(24)23-19/h4-8,16-17,22,25,27H,2-3,9-11H2,1H3/t16-,17+/m1/s1

AuxInfo 1/0/N:17,19,18,1,2,3,4,10,15,20,14,5,6,13,11,21,16,9,7,8,12,24,22,23,28,25,29,26,27/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;d10s12;s9;;s15;;s5;s17s18;;s16s20;s7d9;s8s9s15;s6s13;d11;d12;s14s16;s20;s21;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;s29;/rC:-3.3693,-.1539,0;-3.7397,-1.8489,0;-2.3873,-.3685,0;-2.7577,-2.0635,0;-4.0406,-.8952,0;-2.0765,-1.3244,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;;.6786,.7423,0;1.2916,-1.175,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-6.9714,-.2547,0;-5.0175,-.6817,0;-5.9945,-.4682,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.3669,-1.698,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-3.5218,.3223,0;-4.077,-2.2181,0;-2.0517,.0021,0;-2.6073,-2.5403,0;-.4884,.107,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-7.0781,-.7432,0;-6.8646,.2338,0;-7.4599,-.1479,0;-5.1243,-1.1702,0;-4.9108,-.1932,0;-5.8877,.0203,0;-6.1012,-.9567,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;-.2151,-2.1744,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5188977_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188977_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188977_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188977_t0.sdf

Formula	C₂₁H₂₃N₃O₅
MW	397.43
InChIKey	VLPQILBTMKPWHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.5356
PSA	113.68
MR	105.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.72517
PM7_Total_Energy_ev	-4923.42422
PM7_Electronic_Energy_ev	-38733.84346
PM7_Dipole_Debye	5.2706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	412.74
PM7_COSMO_Volue_cubic_ang	457.67
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	3.7920106135504508
OPENEYE_Name	(3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(4-propylanilino)-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1cc(ccc1CCC)NC2=CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O
Canonical_SMILES	CCCc1ccc(cc1)NC1=CC(=O)c2c(C1=O)n1C[C@H](OCc1n2)[C@@H](CO)O
InChI	1/C21H23N3O5/c1-2-3-12-4-6-13(7-5-12)22-14-8-15(26)19-20(21(14)28)24-9-17(16(27)10-25)29-11-18(24)23-19/h4-8,16-17,22,25,27H,2-3,9-11H2,1H3
InChI_3D	1S/C21H23N3O5/c1-2-3-12-4-6-13(7-5-12)22-14-8-15(26)19-20(21(14)28)24-9-17(16(27)10-25)29-11-18(24)23-19/h4-8,16-17,22,25,27H,2-3,9-11H2,1H3/t16-,17+/m1/s1
AuxInfo	1/0/N:17,19,18,1,2,3,4,10,15,20,14,5,6,13,11,21,16,9,7,8,12,24,22,23,28,25,29,26,27/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;d10s12;s9;;s15;;s5;s17s18;;s16s20;s7d9;s8s9s15;s6s13;d11;d12;s14s16;s20;s21;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;s29;/rC:-3.3693,-.1539,0;-3.7397,-1.8489,0;-2.3873,-.3685,0;-2.7577,-2.0635,0;-4.0406,-.8952,0;-2.0765,-1.3244,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;;.6786,.7423,0;1.2916,-1.175,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-6.9714,-.2547,0;-5.0175,-.6817,0;-5.9945,-.4682,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.3669,-1.698,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-3.5218,.3223,0;-4.077,-2.2181,0;-2.0517,.0021,0;-2.6073,-2.5403,0;-.4884,.107,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-7.0781,-.7432,0;-6.8646,.2338,0;-7.4599,-.1479,0;-5.1243,-1.1702,0;-4.9108,-.1932,0;-5.8877,.0203,0;-6.1012,-.9567,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;-.2151,-2.1744,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5188977_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188977_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188977_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188977_t0.sdf