CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08569_p0_t1 (8181)

Formula C₂₂H₂₂BrN₄O

MW 438.35

InChIKey VLPMRZSKJUTRBQ-QQPHEHDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.9278

PSA 78.44

MR 116.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.66981

PM7_Total_Energy_ev -4253.04602

PM7_Electronic_Energy_ev -34913.43028

PM7_Dipole_Debye 18.97142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 424.15

PM7_COSMO_Volue_cubic_ang 474.35

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -7.106

PM7_Electronigativity_ev 7.106

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 7.62307306763285

OPENEYE_Name [(1~{S})-1-[(4-bromophenyl)methyl]-2-[[5-(3-methyl-2~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium

SMILES c1cc2c(cc1c3cc(cnc3)OCC(Cc4ccc(cc4)Br)[NH3+])c([nH]n2)C

Canonical_SMILES [NH3+][C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)[nH]n2

InChI 1/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/p+1/fC22H22BrN4O/h24,26H/q+1

InChI_3D 1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/p+1/t19-/m0/s1

AuxInfo 1/1/N:19,2,3,1,5,6,4,20,8,7,9,10,21,18,14,12,13,17,22,16,11,15,28,26,23,25,24,27/E:(2,3)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s7;s1d7;d8s9s12;s2d3;s4s11;s8d10;s5d6;d11;s18;s14;;s20s21;d9s10;d15;s18s24;s22;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;s26;/rC:0,1.0058,0;2.6109,-4.4851,0;1.7499,-5.9913,0;.868,1.5137,0;3.4836,-4.9839,0;2.6225,-6.4902,0;.868,-.4979,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;1.736,-.0013,0;;-.8653,-.5012,0;1.7484,-4.9913,0;1.736,1.0058,0;-1.7285,-2.0062,0;3.4938,-5.989,0;2.6938,-.3126,0;3.0028,-1.2637,0;.8803,-4.495,0;-.8561,-3.5025,0;.0121,-3.9988,0;-2.6093,-.501,0;2.6938,1.3168,0;3.2858,.5022,0;-.4842,-4.8669,0;-1.7242,-3.0062,0;4.362,-6.4853,0;-.4337,1.2545,0;2.608,-3.9851,0;1.3176,-6.2426,0;.868,2.0137,0;3.9147,-4.7308,0;2.6232,-6.9902,0;.8677,-.9979,0;-.4316,-1.75,0;-1.7372,.4989,0;-3.032,-1.7586,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;.6321,-4.9291,0;1.1284,-4.0609,0;-1.1042,-3.9366,0;-.6079,-3.0684,0;.2602,-3.5647,0;3.7858,.5022,0;-.0501,-5.1151,0;-.9182,-4.6188,0;-.7323,-5.301,0;

Duplicates DB08569_p0_t1;DB08569_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t1.sdf

Formula	C₂₂H₂₂BrN₄O
MW	438.35
InChIKey	VLPMRZSKJUTRBQ-QQPHEHDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.9278
PSA	78.44
MR	116.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.66981
PM7_Total_Energy_ev	-4253.04602
PM7_Electronic_Energy_ev	-34913.43028
PM7_Dipole_Debye	18.97142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	424.15
PM7_COSMO_Volue_cubic_ang	474.35
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-7.106
PM7_Electronigativity_ev	7.106
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	7.62307306763285
OPENEYE_Name	[(1~{S})-1-[(4-bromophenyl)methyl]-2-[[5-(3-methyl-2~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1cc2c(cc1c3cc(cnc3)OCC(Cc4ccc(cc4)Br)[NH3+])c([nH]n2)C
Canonical_SMILES	[NH3+][C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)[nH]n2
InChI	1/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/p+1/fC22H22BrN4O/h24,26H/q+1
InChI_3D	1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/p+1/t19-/m0/s1
AuxInfo	1/1/N:19,2,3,1,5,6,4,20,8,7,9,10,21,18,14,12,13,17,22,16,11,15,28,26,23,25,24,27/E:(2,3)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s7;s1d7;d8s9s12;s2d3;s4s11;s8d10;s5d6;d11;s18;s14;;s20s21;d9s10;d15;s18s24;s22;s16s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;s26;/rC:0,1.0058,0;2.6109,-4.4851,0;1.7499,-5.9913,0;.868,1.5137,0;3.4836,-4.9839,0;2.6225,-6.4902,0;.868,-.4979,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;1.736,-.0013,0;;-.8653,-.5012,0;1.7484,-4.9913,0;1.736,1.0058,0;-1.7285,-2.0062,0;3.4938,-5.989,0;2.6938,-.3126,0;3.0028,-1.2637,0;.8803,-4.495,0;-.8561,-3.5025,0;.0121,-3.9988,0;-2.6093,-.501,0;2.6938,1.3168,0;3.2858,.5022,0;-.4842,-4.8669,0;-1.7242,-3.0062,0;4.362,-6.4853,0;-.4337,1.2545,0;2.608,-3.9851,0;1.3176,-6.2426,0;.868,2.0137,0;3.9147,-4.7308,0;2.6232,-6.9902,0;.8677,-.9979,0;-.4316,-1.75,0;-1.7372,.4989,0;-3.032,-1.7586,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;.6321,-4.9291,0;1.1284,-4.0609,0;-1.1042,-3.9366,0;-.6079,-3.0684,0;.2602,-3.5647,0;3.7858,.5022,0;-.0501,-5.1151,0;-.9182,-4.6188,0;-.7323,-5.301,0;
Duplicates	DB08569_p0_t1;DB08569_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08569_p0_t1.sdf