CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100171_p7 (186)

Formula C₂₄H₂₅Br₂N₃O₉

MW 659.28

InChIKey BINUTMHKGWHCLL-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.08

logP 3.5582

PSA 141.63

MR 148.755

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.79968

PM7_Total_Energy_ev -6942.16478

PM7_Electronic_Energy_ev -71056.40897

PM7_Dipole_Debye 7.97167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 451.22

PM7_COSMO_Volue_cubic_ang 605.81

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.4118682861328127

OPENEYE_Name 6-bromo-4-[6-bromo-7-methoxy-5-(2-piperazin-4-ium-1-ylethylcarbamoyl)-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

SMILES c1(c(c(c(c2c1OCO2)OC)Br)C(=O)NCCN3CC[NH2+]CC3)c4c(c(c(c5c4OCO5)OC)Br)C(=O)[O-]

Canonical_SMILES COc1c(Br)c(C(=O)NCCN2CC[NH2+]CC2)c(c2c1OCO2)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC

InChI 1/C24H25Br2N3O9/c1-33-19-15(25)13(23(30)28-5-8-29-6-3-27-4-7-29)11(17-21(19)37-9-35-17)12-14(24(31)32)16(26)20(34-2)22-18(12)36-10-38-22/h27H,3-10H2,1-2H3,(H,28,30)(H,31,32)/f/h27-28H

InChI_3D 1S/C24H25Br2N3O9/c1-33-19-15(25)13(23(30)28-5-8-29-6-3-27-4-7-29)11(17-21(19)37-9-35-17)12-14(24(31)32)16(26)20(34-2)22-18(12)36-10-38-22/h27H,3-10H2,1-2H3,(H,28,30)(H,31,32)/p+1

AuxInfo 1/1/N:21,22,15,16,24,17,18,23,19,20,1,2,3,4,11,12,5,6,9,10,7,8,13,14,37,38,25,27,26,28,29,34,35,36,30,31,32,33/E:(3,4)(6,7)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-OOBrBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;s15;s16;;;;;;s23;s15s16;s17s18s23;s13s24;d13;d14;s5s19;s6s20;s7s19;s8s20;s14;s9s21;s10s22;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s25;/rC:2.6058,-6.503,0;4.1239,-5.6324,0;1.7334,-6.0027,0;4.9963,-6.1327,0;2.597,-7.5086,0;4.1327,-4.6268,0;1.7234,-8.0096,0;5.0063,-4.1258,0;.8608,-7.5037,0;5.8689,-4.6317,0;.8609,-6.5031,0;5.8688,-5.6324,0;1.7334,-5.0027,0;4.9963,-7.1327,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.9312,-9.1036,0;3.7986,-3.0318,0;-.0104,-9.0007,0;6.7402,-3.1347,0;.8674,-2.5027,0;.8674,-3.5027,0;.8674,.5075,0;.8674,-1.5027,0;.8674,-4.5027,0;2.5995,-4.5027,0;4.1303,-7.6327,0;3.3433,-8.1848,0;3.3864,-3.9506,0;1.9298,-8.9954,0;4.7999,-3.14,0;5.8623,-7.6327,0;-.0069,-8.0007,0;6.7367,-4.1347,0;-.0044,-6.0018,0;6.7341,-6.1337,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;3.4063,-9.2594,0;2.8258,-9.5924,0;3.3235,-2.876,0;3.9039,-2.5431,0;.4896,-9.0024,0;-.5104,-8.999,0;-.0122,-9.5007,0;6.2402,-3.133,0;7.2402,-3.1364,0;6.7419,-2.6347,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3674,-3.5027,0;.3674,-3.5027,0;.5453,.8899,0;.4344,-4.7527,0;1.1895,.8899,0;

Duplicates CHEMBL100171_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100171_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100171_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100171_p7.sdf

Formula	C₂₄H₂₅Br₂N₃O₉
MW	659.28
InChIKey	BINUTMHKGWHCLL-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.08
logP	3.5582
PSA	141.63
MR	148.755
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.79968
PM7_Total_Energy_ev	-6942.16478
PM7_Electronic_Energy_ev	-71056.40897
PM7_Dipole_Debye	7.97167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	451.22
PM7_COSMO_Volue_cubic_ang	605.81
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.4118682861328127
OPENEYE_Name	6-bromo-4-[6-bromo-7-methoxy-5-(2-piperazin-4-ium-1-ylethylcarbamoyl)-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILES	c1(c(c(c(c2c1OCO2)OC)Br)C(=O)NCCN3CC[NH2+]CC3)c4c(c(c(c5c4OCO5)OC)Br)C(=O)[O-]
Canonical_SMILES	COc1c(Br)c(C(=O)NCCN2CC[NH2+]CC2)c(c2c1OCO2)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC
InChI	1/C24H25Br2N3O9/c1-33-19-15(25)13(23(30)28-5-8-29-6-3-27-4-7-29)11(17-21(19)37-9-35-17)12-14(24(31)32)16(26)20(34-2)22-18(12)36-10-38-22/h27H,3-10H2,1-2H3,(H,28,30)(H,31,32)/f/h27-28H
InChI_3D	1S/C24H25Br2N3O9/c1-33-19-15(25)13(23(30)28-5-8-29-6-3-27-4-7-29)11(17-21(19)37-9-35-17)12-14(24(31)32)16(26)20(34-2)22-18(12)36-10-38-22/h27H,3-10H2,1-2H3,(H,28,30)(H,31,32)/p+1
AuxInfo	1/1/N:21,22,15,16,24,17,18,23,19,20,1,2,3,4,11,12,5,6,9,10,7,8,13,14,37,38,25,27,26,28,29,34,35,36,30,31,32,33/E:(3,4)(6,7)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-OOBrBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;s15;s16;;;;;;s23;s15s16;s17s18s23;s13s24;d13;d14;s5s19;s6s20;s7s19;s8s20;s14;s9s21;s10s22;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s25;/rC:2.6058,-6.503,0;4.1239,-5.6324,0;1.7334,-6.0027,0;4.9963,-6.1327,0;2.597,-7.5086,0;4.1327,-4.6268,0;1.7234,-8.0096,0;5.0063,-4.1258,0;.8608,-7.5037,0;5.8689,-4.6317,0;.8609,-6.5031,0;5.8688,-5.6324,0;1.7334,-5.0027,0;4.9963,-7.1327,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.9312,-9.1036,0;3.7986,-3.0318,0;-.0104,-9.0007,0;6.7402,-3.1347,0;.8674,-2.5027,0;.8674,-3.5027,0;.8674,.5075,0;.8674,-1.5027,0;.8674,-4.5027,0;2.5995,-4.5027,0;4.1303,-7.6327,0;3.3433,-8.1848,0;3.3864,-3.9506,0;1.9298,-8.9954,0;4.7999,-3.14,0;5.8623,-7.6327,0;-.0069,-8.0007,0;6.7367,-4.1347,0;-.0044,-6.0018,0;6.7341,-6.1337,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;3.4063,-9.2594,0;2.8258,-9.5924,0;3.3235,-2.876,0;3.9039,-2.5431,0;.4896,-9.0024,0;-.5104,-8.999,0;-.0122,-9.5007,0;6.2402,-3.133,0;7.2402,-3.1364,0;6.7419,-2.6347,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3674,-3.5027,0;.3674,-3.5027,0;.5453,.8899,0;.4344,-4.7527,0;1.1895,.8899,0;
Duplicates	CHEMBL100171_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100171_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100171_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100171_p7.sdf