CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104690_p7 (4878)

Formula C₂₂H₂₁BrN₄O₃

MW 469.34

InChIKey OAEFNRJURZVLAS-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.7677

PSA 125.62

MR 120.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.34979

PM7_Total_Energy_ev -4836.87768

PM7_Electronic_Energy_ev -42248.98881

PM7_Dipole_Debye 16.41991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 399.37

PM7_COSMO_Volue_cubic_ang 496.8

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 2.9436013590033974

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(Cc3c[nH]c4c3cc(cc4)Br)[NH3+]

Canonical_SMILES Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[NH3+]

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/h24,27H

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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-BrHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.6363,-1.881,0;8.1283,-1.013,0;6.6247,-1.881,0;3.2858,.5023,0;7.6248,-4.2988,0;1.736,-.0012,0;7.1213,-2.749,0;2.6938,-.3125,0;6.81,-3.7068,0;1.736,1.0058,0;8.1283,-2.749,0;7.1225,-1.013,0;4.5988,-3.3737,0;2.3607,-2.5236,0;3.0028,-1.2636,0;5.8589,-4.0158,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;8.4394,-3.7068,0;3.9567,-4.6337,0;3.6207,-3.1657,0;5.268,-2.6306,0;1.6176,-1.8544,0;2.1527,-3.5018,0;6.6212,-.1477,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;9.1363,-1.881,0;8.377,-.5793,0;6.1247,-1.8807,0;3.7858,.5023,0;7.6248,-4.7988,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0134,-4.4913,0;5.7044,-3.5402,0;5.0623,-4.8003,0;3.7873,-2.0602,0;2.8483,1.7924,0;8.9149,-3.8613,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.2861,-3.5373,0;3.4812,-4.7882,0;

Duplicates CHEMBL104690_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p7.sdf

Formula	C₂₂H₂₁BrN₄O₃
MW	469.34
InChIKey	OAEFNRJURZVLAS-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.7677
PSA	125.62
MR	120.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.34979
PM7_Total_Energy_ev	-4836.87768
PM7_Electronic_Energy_ev	-42248.98881
PM7_Dipole_Debye	16.41991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	399.37
PM7_COSMO_Volue_cubic_ang	496.8
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	2.9436013590033974
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(5-bromo-1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(Cc3c[nH]c4c3cc(cc4)Br)[NH3+]
Canonical_SMILES	Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[NH3+]
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/h24,27H
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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-BrHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.6363,-1.881,0;8.1283,-1.013,0;6.6247,-1.881,0;3.2858,.5023,0;7.6248,-4.2988,0;1.736,-.0012,0;7.1213,-2.749,0;2.6938,-.3125,0;6.81,-3.7068,0;1.736,1.0058,0;8.1283,-2.749,0;7.1225,-1.013,0;4.5988,-3.3737,0;2.3607,-2.5236,0;3.0028,-1.2636,0;5.8589,-4.0158,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;8.4394,-3.7068,0;3.9567,-4.6337,0;3.6207,-3.1657,0;5.268,-2.6306,0;1.6176,-1.8544,0;2.1527,-3.5018,0;6.6212,-.1477,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;9.1363,-1.881,0;8.377,-.5793,0;6.1247,-1.8807,0;3.7858,.5023,0;7.6248,-4.7988,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0134,-4.4913,0;5.7044,-3.5402,0;5.0623,-4.8003,0;3.7873,-2.0602,0;2.8483,1.7924,0;8.9149,-3.8613,0;3.8023,-4.1582,0;4.1112,-5.1093,0;3.2861,-3.5373,0;3.4812,-4.7882,0;
Duplicates	CHEMBL104690_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104690_p7.sdf