CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192556_p7 (2534956)

Formula C₂₀H₂₄N₅O₄

MW 398.44

InChIKey IHTMMMNQXSLVJY-CRMQSELCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.8043

PSA 105.82

MR 112.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.05373

PM7_Total_Energy_ev -4886.01995

PM7_Electronic_Energy_ev -40934.87909

PM7_Dipole_Debye 5.23637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.985

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 390.31

PM7_COSMO_Volue_cubic_ang 445.71

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 10.985

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -7.3535

PM7_Electronigativity_ev 7.3535

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 7.445127667630456

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

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)COCC4)N5CCCC5C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(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)/p+1/fC20H24N5O4/h22H,21H2/q+1

InChI_3D 1S/C20H24N5O4/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/h3-4,10-11,15,22H,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:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.417,-1.9308,0;

Duplicates CHEMBL5192556_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p7.sdf

Formula	C₂₀H₂₄N₅O₄
MW	398.44
InChIKey	IHTMMMNQXSLVJY-CRMQSELCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.8043
PSA	105.82
MR	112.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.05373
PM7_Total_Energy_ev	-4886.01995
PM7_Electronic_Energy_ev	-40934.87909
PM7_Dipole_Debye	5.23637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.985
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	390.31
PM7_COSMO_Volue_cubic_ang	445.71
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	10.985
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-7.3535
PM7_Electronigativity_ev	7.3535
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	7.445127667630456
OPENEYE_Name	(2~{S})-1-[2-(3-oxomorpholin-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)COCC4)N5CCCC5C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(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)/p+1/fC20H24N5O4/h22H,21H2/q+1
InChI_3D	1S/C20H24N5O4/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/h3-4,10-11,15,22H,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:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.417,-1.9308,0;
Duplicates	CHEMBL5192556_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192556_p7.sdf