CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104741_p7 (4932)

Formula C₂₂H₂₁BrN₄O₃

MW 469.34

InChIKey ARKCCSLVZRHANZ-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 -19.7304

PM7_Total_Energy_ev -4837.35288

PM7_Electronic_Energy_ev -44243.17967

PM7_Dipole_Debye 9.66435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 361.7

PM7_COSMO_Volue_cubic_ang 499.48

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 2.445366125

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

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

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

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/h24,27H

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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-BrHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-2.2951,-6.9678,0;-1.7871,-7.8358,0;-.2835,-6.9678,0;3.2858,.5023,0;-1.2836,-4.55,0;1.736,-.0012,0;-.7801,-6.0998,0;2.6938,-.3125,0;-.4688,-5.142,0;1.736,1.0058,0;-1.7871,-6.0998,0;-.7813,-7.8358,0;2.5924,-3.2369,0;1.7423,-5.4751,0;3.2345,-1.9769,0;.4823,-4.833,0;3.5435,-2.9279,0;1.4334,-4.524,0;2.6938,1.3169,0;-2.0982,-5.142,0;3.8524,-3.879,0;2.3844,-4.2151,0;1.8493,-2.5678,0;1.0732,-6.2182,0;2.7205,-5.6831,0;-.28,-8.7011,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-2.7951,-6.9678,0;-2.0358,-8.2695,0;.2165,-6.968,0;3.7858,.5023,0;-1.2836,-4.05,0;3.71,-1.8224,0;2.759,-2.1314,0;.3278,-4.3575,0;.6368,-5.3085,0;4.019,-2.7735,0;1.2789,-4.0485,0;2.8483,1.7924,0;-2.5737,-4.9875,0;4.328,-3.7245,0;3.3769,-4.0335,0;2.756,-4.5496,0;4.0069,-4.3546,0;

Duplicates CHEMBL104741_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p7.sdf

Formula	C₂₂H₂₁BrN₄O₃
MW	469.34
InChIKey	ARKCCSLVZRHANZ-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	-19.7304
PM7_Total_Energy_ev	-4837.35288
PM7_Electronic_Energy_ev	-44243.17967
PM7_Dipole_Debye	9.66435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	361.7
PM7_COSMO_Volue_cubic_ang	499.48
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	2.445366125
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(5-bromo-1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])Cc3c[nH]c4c3cc(cc4)Br)[NH3+]
Canonical_SMILES	Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
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/h24,27H
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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-BrHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-2.2951,-6.9678,0;-1.7871,-7.8358,0;-.2835,-6.9678,0;3.2858,.5023,0;-1.2836,-4.55,0;1.736,-.0012,0;-.7801,-6.0998,0;2.6938,-.3125,0;-.4688,-5.142,0;1.736,1.0058,0;-1.7871,-6.0998,0;-.7813,-7.8358,0;2.5924,-3.2369,0;1.7423,-5.4751,0;3.2345,-1.9769,0;.4823,-4.833,0;3.5435,-2.9279,0;1.4334,-4.524,0;2.6938,1.3169,0;-2.0982,-5.142,0;3.8524,-3.879,0;2.3844,-4.2151,0;1.8493,-2.5678,0;1.0732,-6.2182,0;2.7205,-5.6831,0;-.28,-8.7011,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-2.7951,-6.9678,0;-2.0358,-8.2695,0;.2165,-6.968,0;3.7858,.5023,0;-1.2836,-4.05,0;3.71,-1.8224,0;2.759,-2.1314,0;.3278,-4.3575,0;.6368,-5.3085,0;4.019,-2.7735,0;1.2789,-4.0485,0;2.8483,1.7924,0;-2.5737,-4.9875,0;4.328,-3.7245,0;3.3769,-4.0335,0;2.756,-4.5496,0;4.0069,-4.3546,0;
Duplicates	CHEMBL104741_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104741_p7.sdf