CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104690_p0 (4877)

Formula C₂₂H₂₁BrN₄O₃

MW 469.34

InChIKey OAEFNRJURZVLAS-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 4.1848

PSA 124

MR 118.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.19073

PM7_Total_Energy_ev -4838.60164

PM7_Electronic_Energy_ev -42844.09423

PM7_Dipole_Debye 4.62098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 397.82

PM7_COSMO_Volue_cubic_ang 505.01

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.596856439150032

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-(5-bromo-1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(Cc3c[nH]c4c3cc(cc4)Br)N

Canonical_SMILES Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N

InChI 1/C22H21BrN4O3/c23-14-5-6-19-16(9-14)12(10-26-19)7-17(24)21(28)27-20(22(29)30)8-13-11-25-18-4-2-1-3-15(13)18/h1-6,9-11,17,20,25-26H,7-8,24H2,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C22H21BrN4O3/c23-14-5-6-19-16(9-14)12(10-26-19)7-17(24)21(28)27-20(22(29)30)8-13-11-25-18-4-2-1-3-15(13)18/h1-6,9-11,17,20,25-26H,7-8,24H2,(H,27,28)(H,29,30)/t17-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,20,19,7,9,8,13,12,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,28,29/E:(29,30)/F:1,2,3,4,6,5,20,19,7,9,8,13,12,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,29,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8s10;d9s11;d4s10;s5d11;s6d7;;;s12;s13;s17s20;s18s19;s8s14;s9s15;s21;s17s22;d17;d18;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-2.5268,-6.2545,0;-2.0188,-7.1225,0;-.5152,-6.2545,0;3.2858,.5023,0;-1.5153,-3.8367,0;1.736,-.0012,0;-1.0118,-5.3865,0;2.6938,-.3125,0;-.7005,-4.4287,0;1.736,1.0058,0;-2.0188,-5.3865,0;-1.013,-7.1225,0;2.1527,-3.5018,0;4.2628,-1.9057,0;3.0028,-1.2636,0;.2506,-4.1197,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.3299,-4.4287,0;1.5106,-4.7618,0;2.3607,-2.5236,0;2.8958,-4.1709,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.5118,-7.9878,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-3.0268,-6.2545,0;-2.2675,-7.5562,0;-.0152,-6.2547,0;3.7858,.5023,0;-1.5153,-3.3367,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.0961,-3.6442,0;.4051,-4.5952,0;1.0472,-3.3352,0;3.4662,-2.6902,0;2.8483,1.7924,0;-2.8054,-4.2742,0;1.9997,-4.8658,0;1.176,-5.1334,0;1.9891,-2.189,0;5.4815,-2.4204,0;

Duplicates CHEMBL104690_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p0.sdf

Formula	C₂₂H₂₁BrN₄O₃
MW	469.34
InChIKey	OAEFNRJURZVLAS-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	4.1848
PSA	124
MR	118.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.19073
PM7_Total_Energy_ev	-4838.60164
PM7_Electronic_Energy_ev	-42844.09423
PM7_Dipole_Debye	4.62098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	397.82
PM7_COSMO_Volue_cubic_ang	505.01
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.596856439150032
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-(5-bromo-1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(Cc3c[nH]c4c3cc(cc4)Br)N
Canonical_SMILES	Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N
InChI	1/C22H21BrN4O3/c23-14-5-6-19-16(9-14)12(10-26-19)7-17(24)21(28)27-20(22(29)30)8-13-11-25-18-4-2-1-3-15(13)18/h1-6,9-11,17,20,25-26H,7-8,24H2,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C22H21BrN4O3/c23-14-5-6-19-16(9-14)12(10-26-19)7-17(24)21(28)27-20(22(29)30)8-13-11-25-18-4-2-1-3-15(13)18/h1-6,9-11,17,20,25-26H,7-8,24H2,(H,27,28)(H,29,30)/t17-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,20,19,7,9,8,13,12,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,28,29/E:(29,30)/F:1,2,3,4,6,5,20,19,7,9,8,13,12,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,29,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8s10;d9s11;d4s10;s5d11;s6d7;;;s12;s13;s17s20;s18s19;s8s14;s9s15;s21;s17s22;d17;d18;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-2.5268,-6.2545,0;-2.0188,-7.1225,0;-.5152,-6.2545,0;3.2858,.5023,0;-1.5153,-3.8367,0;1.736,-.0012,0;-1.0118,-5.3865,0;2.6938,-.3125,0;-.7005,-4.4287,0;1.736,1.0058,0;-2.0188,-5.3865,0;-1.013,-7.1225,0;2.1527,-3.5018,0;4.2628,-1.9057,0;3.0028,-1.2636,0;.2506,-4.1197,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.3299,-4.4287,0;1.5106,-4.7618,0;2.3607,-2.5236,0;2.8958,-4.1709,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.5118,-7.9878,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-3.0268,-6.2545,0;-2.2675,-7.5562,0;-.0152,-6.2547,0;3.7858,.5023,0;-1.5153,-3.3367,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.0961,-3.6442,0;.4051,-4.5952,0;1.0472,-3.3352,0;3.4662,-2.6902,0;2.8483,1.7924,0;-2.8054,-4.2742,0;1.9997,-4.8658,0;1.176,-5.1334,0;1.9891,-2.189,0;5.4815,-2.4204,0;
Duplicates	CHEMBL104690_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p0.sdf