CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192172_p7 (2534539)

Formula C₂₀H₂₄N₅O₄

MW 398.44

InChIKey RCEHXDMYLSWDOT-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 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.5387

PSA 116.82

MR 112.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.81875

PM7_Total_Energy_ev -4886.25938

PM7_Electronic_Energy_ev -40845.01617

PM7_Dipole_Debye 4.3555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.019

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 392.82

PM7_COSMO_Volue_cubic_ang 447.45

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 11.019

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -7.4015

PM7_Electronigativity_ev 7.4015

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 7.571831686247409

OPENEYE_Name (2~{S})-1-[2-[(3~{S})-3-hydroxy-2-oxo-pyrrolidin-1-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)C(CC4)O)N5CCCC5C(=O)N

Canonical_SMILES O[C@H]1CCN(C1=O)c1[nH]c2n(c1)CCOc1c2ccc(c1)N1CCC[C@H]1C(=O)N

InChI 1/C20H23N5O4/c21-18(27)14-2-1-6-24(14)12-3-4-13-16(10-12)29-9-8-23-11-17(22-19(13)23)25-7-5-15(26)20(25)28/h3-4,10-11,14-15,26H,1-2,5-9H2,(H2,21,27)/p+1/fC20H24N5O4/h22H,21H2/q+1

InChI_3D 1S/C20H24N5O4/c21-18(27)14-2-1-6-24(14)12-3-4-13-16(10-12)29-9-8-23-11-17(22-19(13)23)25-7-5-15(26)20(25)28/h3-4,10-11,14-15,22,26H,1-2,5-9H2,(H2,21,27)/t14-,15-/m0/s1

AuxInfo 1/1/N:12,13,2,1,14,16,17,15,18,3,4,6,5,20,19,7,8,11,9,10,25,21,22,23,24,29,27,26,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;;s12;s14;s15;s10s14;s11s13;s8d9;s4s9s15;s6s16s20;s8s10s17;s11;d10;d11;s7s18;s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s29;s21;/rC:1.5737,4.5717,0;2.3057,5.253,0;1.1257,6.5209,0;-1.3121,3.1291,0;.6177,4.865,0;2.0817,6.2276,0;.3937,5.8396,0;-.5022,2.5426,0;-.0046,4.0822,0;-1.308,.9518,0;2.1315,9.5634,0;4.2852,7.591,0;3.604,8.3251,0;;-1.6293,4.8616,0;3.7959,6.7189,0;.3118,.9518,0;-1.4082,5.8368,0;-1.0015,0,0;2.6942,7.9063,0;.3059,3.1316,0;-1.0046,4.0807,0;2.8137,6.9089,0;-.5007,1.5426,0;1.1506,9.7583,0;-2.2592,1.2604,0;2.7907,10.3153,0;-.5079,6.2721,0;-.8201,-1.7406,0;1.6857,4.0844,0;2.7838,5.1063,0;1.0137,7.0082,0;-1.7874,2.9739,0;4.6145,7.9672,0;4.6935,7.3025,0;3.3482,8.7548,0;4.0043,8.6247,0;.4889,-.1047,0;-.0527,-.4972,0;-1.9404,4.4702,0;-2.0801,5.0778,0;4.2556,6.5221,0;3.6492,6.2409,0;.5623,1.3845,0;.7682,.7476,0;-1.9082,5.8361,0;-1.5202,6.3241,0;-1.4908,-.1031,0;2.2066,7.7956,0;.821,9.3824,0;.9899,10.2318,0;-1.2249,-2.0341,0;.7817,2.9778,0;

Duplicates CHEMBL5192172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192172_p7.sdf

Formula	C₂₀H₂₄N₅O₄
MW	398.44
InChIKey	RCEHXDMYLSWDOT-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	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.5387
PSA	116.82
MR	112.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.81875
PM7_Total_Energy_ev	-4886.25938
PM7_Electronic_Energy_ev	-40845.01617
PM7_Dipole_Debye	4.3555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.019
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	392.82
PM7_COSMO_Volue_cubic_ang	447.45
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	11.019
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-7.4015
PM7_Electronigativity_ev	7.4015
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	7.571831686247409
OPENEYE_Name	(2~{S})-1-[2-[(3~{S})-3-hydroxy-2-oxo-pyrrolidin-1-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)C(CC4)O)N5CCCC5C(=O)N
Canonical_SMILES	O[C@H]1CCN(C1=O)c1[nH]c2n(c1)CCOc1c2ccc(c1)N1CCC[C@H]1C(=O)N
InChI	1/C20H23N5O4/c21-18(27)14-2-1-6-24(14)12-3-4-13-16(10-12)29-9-8-23-11-17(22-19(13)23)25-7-5-15(26)20(25)28/h3-4,10-11,14-15,26H,1-2,5-9H2,(H2,21,27)/p+1/fC20H24N5O4/h22H,21H2/q+1
InChI_3D	1S/C20H24N5O4/c21-18(27)14-2-1-6-24(14)12-3-4-13-16(10-12)29-9-8-23-11-17(22-19(13)23)25-7-5-15(26)20(25)28/h3-4,10-11,14-15,22,26H,1-2,5-9H2,(H2,21,27)/t14-,15-/m0/s1
AuxInfo	1/1/N:12,13,2,1,14,16,17,15,18,3,4,6,5,20,19,7,8,11,9,10,25,21,22,23,24,29,27,26,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;;s12;s14;s15;s10s14;s11s13;s8d9;s4s9s15;s6s16s20;s8s10s17;s11;d10;d11;s7s18;s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s29;s21;/rC:1.5737,4.5717,0;2.3057,5.253,0;1.1257,6.5209,0;-1.3121,3.1291,0;.6177,4.865,0;2.0817,6.2276,0;.3937,5.8396,0;-.5022,2.5426,0;-.0046,4.0822,0;-1.308,.9518,0;2.1315,9.5634,0;4.2852,7.591,0;3.604,8.3251,0;;-1.6293,4.8616,0;3.7959,6.7189,0;.3118,.9518,0;-1.4082,5.8368,0;-1.0015,0,0;2.6942,7.9063,0;.3059,3.1316,0;-1.0046,4.0807,0;2.8137,6.9089,0;-.5007,1.5426,0;1.1506,9.7583,0;-2.2592,1.2604,0;2.7907,10.3153,0;-.5079,6.2721,0;-.8201,-1.7406,0;1.6857,4.0844,0;2.7838,5.1063,0;1.0137,7.0082,0;-1.7874,2.9739,0;4.6145,7.9672,0;4.6935,7.3025,0;3.3482,8.7548,0;4.0043,8.6247,0;.4889,-.1047,0;-.0527,-.4972,0;-1.9404,4.4702,0;-2.0801,5.0778,0;4.2556,6.5221,0;3.6492,6.2409,0;.5623,1.3845,0;.7682,.7476,0;-1.9082,5.8361,0;-1.5202,6.3241,0;-1.4908,-.1031,0;2.2066,7.7956,0;.821,9.3824,0;.9899,10.2318,0;-1.2249,-2.0341,0;.7817,2.9778,0;
Duplicates	CHEMBL5192172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192172_p7.sdf