CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104741_p0 (4931)

Formula C₂₂H₂₁BrN₄O₃

MW 469.34

InChIKey ARKCCSLVZRHANZ-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 -53.51416

PM7_Total_Energy_ev -4838.74168

PM7_Electronic_Energy_ev -44603.6233

PM7_Dipole_Debye 6.77472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 361.43

PM7_COSMO_Volue_cubic_ang 507.2

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.8205184839912563

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

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

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

InChI 1/C22H21BrN4O3/c23-14-5-6-19-16(9-14)13(11-26-19)8-20(22(29)30)27-21(28)17(24)7-12-10-25-18-4-2-1-3-15(12)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)13(11-26-19)8-20(22(29)30)27-21(28)17(24)7-12-10-25-18-4-2-1-3-15(12)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:1,2,3,4,6,5,19,20,7,8,9,12,13,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,28,29/E:(29,30)/F:1,2,3,4,6,5,19,20,7,8,9,12,13,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,29,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8s10;d9s11;d4s10;s5d11;s6d7;;;s12;s13;s17s19;s18s20;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;7.3516,-8.0532,0;8.2196,-7.5452,0;7.3516,-6.0416,0;3.2858,.5023,0;4.9338,-7.0417,0;1.736,-.0012,0;6.4836,-6.5382,0;2.6938,-.3125,0;5.5258,-6.2269,0;1.736,1.0058,0;6.4836,-7.5452,0;8.2196,-6.5394,0;3.6207,-3.1657,0;5.8589,-4.0158,0;3.0028,-1.2636,0;5.2168,-5.2758,0;3.3117,-2.2146,0;4.9078,-4.3247,0;2.6938,1.3169,0;5.5258,-7.8563,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.9515,-3.9088,0;6.602,-4.6849,0;6.0668,-3.0376,0;9.0849,-6.0381,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.3516,-8.5532,0;8.6533,-7.7939,0;7.3518,-5.5416,0;3.7858,.5023,0;4.4338,-7.0417,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.7413,-5.4303,0;5.6923,-5.1213,0;3.7873,-2.0602,0;4.4323,-4.4792,0;2.8483,1.7924,0;5.3713,-8.3318,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.9334,-3.0021,0;6.5424,-2.8832,0;

Duplicates CHEMBL104741_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p0.sdf

Formula	C₂₂H₂₁BrN₄O₃
MW	469.34
InChIKey	ARKCCSLVZRHANZ-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	-53.51416
PM7_Total_Energy_ev	-4838.74168
PM7_Electronic_Energy_ev	-44603.6233
PM7_Dipole_Debye	6.77472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	361.43
PM7_COSMO_Volue_cubic_ang	507.2
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.8205184839912563
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(5-bromo-1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cc(cc4)Br)N
Canonical_SMILES	Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
InChI	1/C22H21BrN4O3/c23-14-5-6-19-16(9-14)13(11-26-19)8-20(22(29)30)27-21(28)17(24)7-12-10-25-18-4-2-1-3-15(12)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)13(11-26-19)8-20(22(29)30)27-21(28)17(24)7-12-10-25-18-4-2-1-3-15(12)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:1,2,3,4,6,5,19,20,7,8,9,12,13,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,28,29/E:(29,30)/F:1,2,3,4,6,5,19,20,7,8,9,12,13,16,10,11,21,14,15,22,17,18,30,25,23,24,26,27,29,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;s7;d8s10;d9s11;d4s10;s5d11;s6d7;;;s12;s13;s17s19;s18s20;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;7.3516,-8.0532,0;8.2196,-7.5452,0;7.3516,-6.0416,0;3.2858,.5023,0;4.9338,-7.0417,0;1.736,-.0012,0;6.4836,-6.5382,0;2.6938,-.3125,0;5.5258,-6.2269,0;1.736,1.0058,0;6.4836,-7.5452,0;8.2196,-6.5394,0;3.6207,-3.1657,0;5.8589,-4.0158,0;3.0028,-1.2636,0;5.2168,-5.2758,0;3.3117,-2.2146,0;4.9078,-4.3247,0;2.6938,1.3169,0;5.5258,-7.8563,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.9515,-3.9088,0;6.602,-4.6849,0;6.0668,-3.0376,0;9.0849,-6.0381,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.3516,-8.5532,0;8.6533,-7.7939,0;7.3518,-5.5416,0;3.7858,.5023,0;4.4338,-7.0417,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.7413,-5.4303,0;5.6923,-5.1213,0;3.7873,-2.0602,0;4.4323,-4.4792,0;2.8483,1.7924,0;5.3713,-8.3318,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.9334,-3.0021,0;6.5424,-2.8832,0;
Duplicates	CHEMBL104741_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p0.sdf