CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107695_s0_p7 (8231)

Formula C₂₂H₂₃N₂O₅

MW 395.43

InChIKey WISWGINCJUEDBR-DRTMRNJRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP 0.6118

PSA 111.52

MR 111.817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.91608

PM7_Total_Energy_ev -4863.26141

PM7_Electronic_Energy_ev -42500.27036

PM7_Dipole_Debye 18.04888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.518

PM7_LUMO_Energy_ev 1.594

PM7_COSMO_Area_square_ang 368.05

PM7_COSMO_Volue_cubic_ang 483.16

PM7_Electron_Affinity_ev -1.594

PM7_Ionization_Energy_ev 5.518

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -1.962

PM7_Electronigativity_ev 1.962

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 0.5412604049493813

OPENEYE_Name (2~{R})-2-[[(4~{S})-2-(carboxylatomethyl)-3-oxo-4,5-dihydro-1~{H}-2-benzazepin-4-yl]ammonio]-4-phenyl-butanoate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(Cc3ccccc3C2)CC(=O)[O-]

Canonical_SMILES OC(=O)CN1Cc2ccccc2C[C@@H](C1=O)[NH2+][C@@H](C(=O)O)CCc1ccccc1

InChI 1/C22H24N2O5/c25-20(26)14-24-13-17-9-5-4-8-16(17)12-19(21(24)27)23-18(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,18-19,23H,10-14H2,(H,25,26)(H,28,29)/p-1/fC22H23N2O5/h23H/q-1

InChI_3D 1S/C22H24N2O5/c25-20(26)14-24-13-17-9-5-4-8-16(17)12-19(21(24)27)23-18(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,18-19,23H,10-14H2,(H,25,26)(H,28,29)/p+1/t18-,19+/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,19,21,16,17,20,12,10,11,22,18,14,13,15,24,23,26,28,25,27,29/E:(2,3)(6,7)(25,26)(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;s12;s14;s19;s15s21;s13s17s20;s18s22;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/rC:-7.13,2.6313,0;3.9596,.4979,0;3.9567,-.5076,0;-6.8366,1.6753,0;-6.4531,3.3673,0;3.0895,1.006,0;3.0837,-1.0052,0;-5.8563,1.4531,0;-5.4728,3.1451,0;2.222,.5029,0;2.2192,-.5026,0;-5.1694,2.1869,0;;-.8112,-2.4778,0;-2.0225,2.499,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;-4.1941,1.9658,0;-.1876,-1.696,0;-3.2188,1.7448,0;-2.2436,1.5238,0;.436,-.9143,0;-1.2683,1.3027,0;-1,.0007,0;-1.8,-2.3285,0;-2.7566,3.1781,0;-.4461,-3.4087,0;-1.0674,2.7952,0;-7.6177,2.7418,0;4.3936,.7462,0;4.3887,-.7594,0;-7.1767,1.3087,0;-6.6019,3.8447,0;3.0902,1.506,0;3.0816,-1.5052,0;-5.7096,.9751,0;-5.1343,3.5132,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4381,1.4159,0;-4.3046,1.4782,0;-4.0836,2.4535,0;-.5785,-1.3842,0;.2032,-2.0078,0;-3.3294,1.2572,0;-3.1083,2.2324,0;-2.3541,1.0361,0;-1.1578,1.7904,0;-1.3788,.8151,0;

Duplicates CHEMBL107695_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p7.sdf

Formula	C₂₂H₂₃N₂O₅
MW	395.43
InChIKey	WISWGINCJUEDBR-DRTMRNJRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	0.6118
PSA	111.52
MR	111.817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.91608
PM7_Total_Energy_ev	-4863.26141
PM7_Electronic_Energy_ev	-42500.27036
PM7_Dipole_Debye	18.04888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.518
PM7_LUMO_Energy_ev	1.594
PM7_COSMO_Area_square_ang	368.05
PM7_COSMO_Volue_cubic_ang	483.16
PM7_Electron_Affinity_ev	-1.594
PM7_Ionization_Energy_ev	5.518
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-1.962
PM7_Electronigativity_ev	1.962
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	0.5412604049493813
OPENEYE_Name	(2~{R})-2-[[(4~{S})-2-(carboxylatomethyl)-3-oxo-4,5-dihydro-1~{H}-2-benzazepin-4-yl]ammonio]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(Cc3ccccc3C2)CC(=O)[O-]
Canonical_SMILES	OC(=O)CN1Cc2ccccc2C[C@@H](C1=O)[NH2+][C@@H](C(=O)O)CCc1ccccc1
InChI	1/C22H24N2O5/c25-20(26)14-24-13-17-9-5-4-8-16(17)12-19(21(24)27)23-18(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,18-19,23H,10-14H2,(H,25,26)(H,28,29)/p-1/fC22H23N2O5/h23H/q-1
InChI_3D	1S/C22H24N2O5/c25-20(26)14-24-13-17-9-5-4-8-16(17)12-19(21(24)27)23-18(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,18-19,23H,10-14H2,(H,25,26)(H,28,29)/p+1/t18-,19+/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,19,21,16,17,20,12,10,11,22,18,14,13,15,24,23,26,28,25,27,29/E:(2,3)(6,7)(25,26)(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;s12;s14;s19;s15s21;s13s17s20;s18s22;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/rC:-7.13,2.6313,0;3.9596,.4979,0;3.9567,-.5076,0;-6.8366,1.6753,0;-6.4531,3.3673,0;3.0895,1.006,0;3.0837,-1.0052,0;-5.8563,1.4531,0;-5.4728,3.1451,0;2.222,.5029,0;2.2192,-.5026,0;-5.1694,2.1869,0;;-.8112,-2.4778,0;-2.0225,2.499,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;-4.1941,1.9658,0;-.1876,-1.696,0;-3.2188,1.7448,0;-2.2436,1.5238,0;.436,-.9143,0;-1.2683,1.3027,0;-1,.0007,0;-1.8,-2.3285,0;-2.7566,3.1781,0;-.4461,-3.4087,0;-1.0674,2.7952,0;-7.6177,2.7418,0;4.3936,.7462,0;4.3887,-.7594,0;-7.1767,1.3087,0;-6.6019,3.8447,0;3.0902,1.506,0;3.0816,-1.5052,0;-5.7096,.9751,0;-5.1343,3.5132,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4381,1.4159,0;-4.3046,1.4782,0;-4.0836,2.4535,0;-.5785,-1.3842,0;.2032,-2.0078,0;-3.3294,1.2572,0;-3.1083,2.2324,0;-2.3541,1.0361,0;-1.1578,1.7904,0;-1.3788,.8151,0;
Duplicates	CHEMBL107695_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p7.sdf