CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192556_p0 (2534955)

Formula C₂₀H₂₃N₅O₄

MW 397.43

InChIKey IHTMMMNQXSLVJY-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 1.5901

PSA 102.92

MR 111.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.65163

PM7_Total_Energy_ev -4878.09437

PM7_Electronic_Energy_ev -40384.35048

PM7_Dipole_Debye 2.54223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 388.35

PM7_COSMO_Volue_cubic_ang 446.6

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.028

PM7_Electronigativity_ev 4.028

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.034710810132932

OPENEYE_Name (2~{S})-1-[2-(3-oxomorpholin-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)COCC4)N5CCCC5C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2nc(c1)N1CCOCC1=O

InChI 1/C20H23N5O4/c21-19(27)15-2-1-5-24(15)13-3-4-14-16(10-13)29-9-6-23-11-17(22-20(14)23)25-7-8-28-12-18(25)26/h3-4,10-11,15H,1-2,5-9,12H2,(H2,21,27)/f/h21H2

InChI_3D 1S/C20H23N5O4/c21-19(27)15-2-1-5-24(15)13-3-4-14-16(10-13)29-9-6-23-11-17(22-20(14)23)25-7-8-28-12-18(25)26/h3-4,10-11,15H,1-2,5-9,12H2,(H2,21,27)/t15-/m0/s1

AuxInfo 1/1/N:13,14,2,1,16,15,17,19,18,3,4,12,6,5,20,7,8,10,11,9,25,21,22,23,24,26,27,29,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;;s13;;s13;;s15;s17;s11s14;s8d9;s4s9s15;s6s16s20;s8s10s17;s11;d10;d11;s7s18;s12s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;/rC:-1.2116,-3.5234,0;-1.9446,-4.2036,0;-.7665,-5.4733,0;1.6765,-2.0853,0;-.256,-3.8182,0;-1.7221,-5.1785,0;-.0335,-4.7931,0;.8675,-1.4975,0;.3675,-3.0363,0;;-2.017,-7.8037,0;0,1.0052,0;-3.9276,-6.5386,0;-3.2475,-7.2738,0;1.991,-3.8182,0;-3.437,-5.6672,0;1.735,0,0;1.7685,-4.7931,0;1.735,1.0052,0;-2.3371,-6.8563,0;.0585,-2.0853,0;1.3675,-3.0363,0;-2.4551,-5.8587,0;.8675,-.4975,0;-1.0365,-8.0002,0;-.8653,-.5013,0;-2.6774,-8.5546,0;.8675,-5.227,0;.8675,1.5129,0;-1.3228,-3.036,0;-2.4224,-4.0562,0;-.6553,-5.9607,0;2.152,-1.9308,0;-.4922,.9174,0;-.1729,1.4744,0;-4.2575,-6.9143,0;-4.3355,-6.2494,0;-2.9924,-7.7038,0;-3.6483,-7.5727,0;2.3027,-3.4273,0;2.4415,-4.0351,0;-3.8964,-5.4698,0;-3.2896,-5.1895,0;2.2275,.0863,0;1.9051,-.4702,0;2.2685,-4.7931,0;1.8797,-5.2806,0;1.9079,1.4744,0;2.2272,.9174,0;-1.8494,-6.7463,0;-.7063,-7.6247,0;-.8764,-8.4739,0;

Duplicates CHEMBL5192556_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p0.sdf

Formula	C₂₀H₂₃N₅O₄
MW	397.43
InChIKey	IHTMMMNQXSLVJY-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	1.5901
PSA	102.92
MR	111.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.65163
PM7_Total_Energy_ev	-4878.09437
PM7_Electronic_Energy_ev	-40384.35048
PM7_Dipole_Debye	2.54223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	388.35
PM7_COSMO_Volue_cubic_ang	446.6
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.028
PM7_Electronigativity_ev	4.028
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.034710810132932
OPENEYE_Name	(2~{S})-1-[2-(3-oxomorpholin-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)COCC4)N5CCCC5C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2nc(c1)N1CCOCC1=O
InChI	1/C20H23N5O4/c21-19(27)15-2-1-5-24(15)13-3-4-14-16(10-13)29-9-6-23-11-17(22-20(14)23)25-7-8-28-12-18(25)26/h3-4,10-11,15H,1-2,5-9,12H2,(H2,21,27)/f/h21H2
InChI_3D	1S/C20H23N5O4/c21-19(27)15-2-1-5-24(15)13-3-4-14-16(10-13)29-9-6-23-11-17(22-20(14)23)25-7-8-28-12-18(25)26/h3-4,10-11,15H,1-2,5-9,12H2,(H2,21,27)/t15-/m0/s1
AuxInfo	1/1/N:13,14,2,1,16,15,17,19,18,3,4,12,6,5,20,7,8,10,11,9,25,21,22,23,24,26,27,29,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;;s13;;s13;;s15;s17;s11s14;s8d9;s4s9s15;s6s16s20;s8s10s17;s11;d10;d11;s7s18;s12s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;/rC:-1.2116,-3.5234,0;-1.9446,-4.2036,0;-.7665,-5.4733,0;1.6765,-2.0853,0;-.256,-3.8182,0;-1.7221,-5.1785,0;-.0335,-4.7931,0;.8675,-1.4975,0;.3675,-3.0363,0;;-2.017,-7.8037,0;0,1.0052,0;-3.9276,-6.5386,0;-3.2475,-7.2738,0;1.991,-3.8182,0;-3.437,-5.6672,0;1.735,0,0;1.7685,-4.7931,0;1.735,1.0052,0;-2.3371,-6.8563,0;.0585,-2.0853,0;1.3675,-3.0363,0;-2.4551,-5.8587,0;.8675,-.4975,0;-1.0365,-8.0002,0;-.8653,-.5013,0;-2.6774,-8.5546,0;.8675,-5.227,0;.8675,1.5129,0;-1.3228,-3.036,0;-2.4224,-4.0562,0;-.6553,-5.9607,0;2.152,-1.9308,0;-.4922,.9174,0;-.1729,1.4744,0;-4.2575,-6.9143,0;-4.3355,-6.2494,0;-2.9924,-7.7038,0;-3.6483,-7.5727,0;2.3027,-3.4273,0;2.4415,-4.0351,0;-3.8964,-5.4698,0;-3.2896,-5.1895,0;2.2275,.0863,0;1.9051,-.4702,0;2.2685,-4.7931,0;1.8797,-5.2806,0;1.9079,1.4744,0;2.2272,.9174,0;-1.8494,-6.7463,0;-.7063,-7.6247,0;-.8764,-8.4739,0;
Duplicates	CHEMBL5192556_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p0.sdf