CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107695_s0_p0 (8230)

Formula C₂₂H₂₄N₂O₅

MW 396.44

InChIKey WISWGINCJUEDBR-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.88

logP 2.0289

PSA 106.94

MR 110.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.31388

PM7_Total_Energy_ev -4875.32351

PM7_Electronic_Energy_ev -42699.48985

PM7_Dipole_Debye 5.10578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 374.03

PM7_COSMO_Volue_cubic_ang 481.84

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.5298576830993578

OPENEYE_Name (2~{R})-2-[[(4~{S})-2-(carboxymethyl)-3-oxo-4,5-dihydro-1~{H}-2-benzazepin-4-yl]amino]-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC2C(=O)N(Cc3ccccc3C2)CC(=O)O

Canonical_SMILES OC(=O)CN1Cc2ccccc2C[C@@H](C1=O)N[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)/f/h25,28H

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)/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:1,4,5,2,3,8,9,6,7,19,21,16,17,20,12,10,11,22,18,14,13,15,24,23,28,26,25,29,27/E:(2,3)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:-3.0486,7.0434,0;3.9596,.4979,0;3.9567,-.5076,0;-2.0727,6.8252,0;-3.7298,6.3113,0;3.0895,1.006,0;3.0837,-1.0052,0;-1.775,5.8651,0;-3.4321,5.3512,0;2.222,.5029,0;2.2192,-.5026,0;-2.4531,5.1232,0;;-.8112,-2.4778,0;-2.5196,1.9616,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;-2.1569,4.1681,0;-.1876,-1.696,0;-1.8607,3.213,0;-1.5645,2.2578,0;.436,-.9143,0;-1.2683,1.3027,0;-1,.0007,0;-1.8,-2.3285,0;-3.2537,2.6407,0;-.4461,-3.4087,0;-2.7407,.9864,0;-3.1967,7.521,0;4.3936,.7462,0;4.3887,-.7594,0;-1.7337,7.1927,0;-4.2173,6.4225,0;3.0902,1.506,0;3.0816,-1.5052,0;-1.287,5.756,0;-3.7727,4.9851,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4381,1.4159,0;-1.6794,4.3162,0;-2.6345,4.02,0;-.5785,-1.3842,0;.2032,-2.0078,0;-1.3832,3.3611,0;-2.3383,3.0649,0;-1.087,2.4059,0;-1.6078,.9357,0;-.7579,-3.7996,0;-3.2182,.8383,0;

Duplicates CHEMBL107695_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p0.sdf

Formula	C₂₂H₂₄N₂O₅
MW	396.44
InChIKey	WISWGINCJUEDBR-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.88
logP	2.0289
PSA	106.94
MR	110.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.31388
PM7_Total_Energy_ev	-4875.32351
PM7_Electronic_Energy_ev	-42699.48985
PM7_Dipole_Debye	5.10578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	374.03
PM7_COSMO_Volue_cubic_ang	481.84
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.5298576830993578
OPENEYE_Name	(2~{R})-2-[[(4~{S})-2-(carboxymethyl)-3-oxo-4,5-dihydro-1~{H}-2-benzazepin-4-yl]amino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC2C(=O)N(Cc3ccccc3C2)CC(=O)O
Canonical_SMILES	OC(=O)CN1Cc2ccccc2C[C@@H](C1=O)N[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)/f/h25,28H
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)/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:1,4,5,2,3,8,9,6,7,19,21,16,17,20,12,10,11,22,18,14,13,15,24,23,28,26,25,29,27/E:(2,3)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:-3.0486,7.0434,0;3.9596,.4979,0;3.9567,-.5076,0;-2.0727,6.8252,0;-3.7298,6.3113,0;3.0895,1.006,0;3.0837,-1.0052,0;-1.775,5.8651,0;-3.4321,5.3512,0;2.222,.5029,0;2.2192,-.5026,0;-2.4531,5.1232,0;;-.8112,-2.4778,0;-2.5196,1.9616,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;-2.1569,4.1681,0;-.1876,-1.696,0;-1.8607,3.213,0;-1.5645,2.2578,0;.436,-.9143,0;-1.2683,1.3027,0;-1,.0007,0;-1.8,-2.3285,0;-3.2537,2.6407,0;-.4461,-3.4087,0;-2.7407,.9864,0;-3.1967,7.521,0;4.3936,.7462,0;4.3887,-.7594,0;-1.7337,7.1927,0;-4.2173,6.4225,0;3.0902,1.506,0;3.0816,-1.5052,0;-1.287,5.756,0;-3.7727,4.9851,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4381,1.4159,0;-1.6794,4.3162,0;-2.6345,4.02,0;-.5785,-1.3842,0;.2032,-2.0078,0;-1.3832,3.3611,0;-2.3383,3.0649,0;-1.087,2.4059,0;-1.6078,.9357,0;-.7579,-3.7996,0;-3.2182,.8383,0;
Duplicates	CHEMBL107695_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107695_s0_p0.sdf