CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193709_p7_t0 (2536241)

Formula C₂₁H₁₇BrN₃O

MW 407.29

InChIKey FTHSXLWFHBUOJE-CPQTXLDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.133

PSA 57.05

MR 114.834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.60471

PM7_Total_Energy_ev -3877.38422

PM7_Electronic_Energy_ev -32017.27087

PM7_Dipole_Debye 10.44877

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.021

PM7_LUMO_Energy_ev -5.144

PM7_COSMO_Area_square_ang 359.21

PM7_COSMO_Volue_cubic_ang 422.3

PM7_Electron_Affinity_ev 5.144

PM7_Ionization_Energy_ev 12.021

PM7_Energy_Gap_ev 6.877

PM7_Global_Hardness_ev 3.4385

PM7_Global_Softness_ev 0.2908244874218409

PM7_Chemical_Potential_ev -8.5825

PM7_Electronigativity_ev 8.5825

PM7_Back_Donation_Energy_ev -0.859625

PM7_Electrophilicity_ev 10.710964992002326

OPENEYE_Name 6-bromo-14,14-dimethyl-9-phenyl-2,15-diaza-12-azoniatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),2,4,6,8,11-hexaen-13-one

SMILES c1ccc(cc1)c2c3cc(ccc3nc4c2C5=[NH+]C(=O)C(N5C4)(C)C)Br

Canonical_SMILES Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN2C1=[NH]C(=O)C2(C)C

InChI 1/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/p+1/fC21H17BrN3O/h24H/q+1

InChI_3D 1S/C21H17BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-10,24H,11H2,1-2H3

AuxInfo 1/1/N:20,21,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,19,26,22,23,24,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNN+NOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;s17;s19;s19;d13s15;d16s17;s16s18s19;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s20;s20;s21;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.732,5.7604,0;2.5981,5.2604,0;1.7321,3.7604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;.866,5.2604,0;2.5981,4.2604,0;-.866,5.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-1.8171,5.5694,0;-3.3559,4.4514,0;-4.3504,4.3468,0;-3.7198,6.1631,0;0,5.7604,0;-2.4049,3.1424,0;-2.4049,4.7604,0;-4.1649,2.8636,0;3.4641,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,6.2604,0;3.0311,5.5104,0;1.7321,3.2604,0;-2.2501,5.8194,0;-1.6137,6.0262,0;-4.2982,3.8496,0;-4.4027,4.8441,0;-4.8477,4.2946,0;-4.2088,6.0592,0;-3.2307,6.2671,0;-3.8237,6.6522,0;-2.2504,2.6668,0;

Duplicates CHEMBL5193709_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p7_t0.sdf

Formula	C₂₁H₁₇BrN₃O
MW	407.29
InChIKey	FTHSXLWFHBUOJE-CPQTXLDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.133
PSA	57.05
MR	114.834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.60471
PM7_Total_Energy_ev	-3877.38422
PM7_Electronic_Energy_ev	-32017.27087
PM7_Dipole_Debye	10.44877
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.021
PM7_LUMO_Energy_ev	-5.144
PM7_COSMO_Area_square_ang	359.21
PM7_COSMO_Volue_cubic_ang	422.3
PM7_Electron_Affinity_ev	5.144
PM7_Ionization_Energy_ev	12.021
PM7_Energy_Gap_ev	6.877
PM7_Global_Hardness_ev	3.4385
PM7_Global_Softness_ev	0.2908244874218409
PM7_Chemical_Potential_ev	-8.5825
PM7_Electronigativity_ev	8.5825
PM7_Back_Donation_Energy_ev	-0.859625
PM7_Electrophilicity_ev	10.710964992002326
OPENEYE_Name	6-bromo-14,14-dimethyl-9-phenyl-2,15-diaza-12-azoniatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),2,4,6,8,11-hexaen-13-one
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2C5=[NH+]C(=O)C(N5C4)(C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN2C1=[NH]C(=O)C2(C)C
InChI	1/C21H16BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/p+1/fC21H17BrN3O/h24H/q+1
InChI_3D	1S/C21H17BrN3O/c1-21(2)20(26)24-19-18-16(11-25(19)21)23-15-9-8-13(22)10-14(15)17(18)12-6-4-3-5-7-12/h3-10,24H,11H2,1-2H3
AuxInfo	1/1/N:20,21,1,2,3,4,5,7,6,8,18,10,14,9,13,15,11,12,16,17,19,26,22,23,24,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNN+NOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;d9s10;s11;s6s9;s7d8;d12;s12;;s15;s17;s19;s19;d13s15;d16s17;s16s18s19;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s20;s20;s20;s21;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.732,5.7604,0;2.5981,5.2604,0;1.7321,3.7604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;.866,5.2604,0;2.5981,4.2604,0;-.866,5.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-1.8171,5.5694,0;-3.3559,4.4514,0;-4.3504,4.3468,0;-3.7198,6.1631,0;0,5.7604,0;-2.4049,3.1424,0;-2.4049,4.7604,0;-4.1649,2.8636,0;3.4641,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.732,6.2604,0;3.0311,5.5104,0;1.7321,3.2604,0;-2.2501,5.8194,0;-1.6137,6.0262,0;-4.2982,3.8496,0;-4.4027,4.8441,0;-4.8477,4.2946,0;-4.2088,6.0592,0;-3.2307,6.2671,0;-3.8237,6.6522,0;-2.2504,2.6668,0;
Duplicates	CHEMBL5193709_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193709_p7_t0.sdf