CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14944_t0 (12135)

Formula C₂₄H₂₄BrClN₉O₃

MW 601.87

InChIKey MUJMYVFVAWFUJL-MQLFXJGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.61

logP 5.1579

PSA 147.28

MR 148.61

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.21387

PM7_Total_Energy_ev -6310.44427

PM7_Electronic_Energy_ev -55722.93181

PM7_Dipole_Debye 32.68592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.38

PM7_LUMO_Energy_ev -4.866

PM7_COSMO_Area_square_ang 534.97

PM7_COSMO_Volue_cubic_ang 624.39

PM7_Electron_Affinity_ev 4.866

PM7_Ionization_Energy_ev 10.38

PM7_Energy_Gap_ev 5.514

PM7_Global_Hardness_ev 2.757

PM7_Global_Softness_ev 0.36271309394269136

PM7_Chemical_Potential_ev -7.623

PM7_Electronigativity_ev 7.623

PM7_Back_Donation_Energy_ev -0.68925

PM7_Electrophilicity_ev 10.538652339499455

OPENEYE_Name [(~{E})-4-[[4-(3-bromo-4-chloro-anilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-[(3-methyl-5-nitro-imidazol-4-yl)methyl]ammonium

SMILES c1cc(c(cc1Nc2c3cc(ncc3ncn2)NC(=O)C=CC[N+](C)(C)Cc4c(ncn4C)[N+](=O)[O-])Br)Cl

Canonical_SMILES O=C(Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Br)Cl)/C=C/C[N+](Cc1n(C)cnc1[N](=O)O)(C)C

InChI 1/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/fC24H24BrClN9O3/h31-32H/q+1

InChI_3D 1S/C24H24BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H2-,27,28,29,31,32,36,37,38)/p+1/b5-4+

AuxInfo 1/6/N:20,21,22,18,17,1,2,24,4,3,5,23,6,7,10,8,12,11,9,13,14,19,15,16,38,37,25,26,27,28,30,31,29,32,33,35,34,36/E:(2,3)(37,38)/F:m/E:m/CRV:34.5,35+1,36-1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+O-OOClBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;d5s8;s1d4;s2;s4d11;;s3;s8;d13;;w17;s17;;;;s13;s18;s5d14;d6s9;s6d15;d7s16;s7s13s20;s10s15;s14s19;s16;s21s22s23s24;s32;d19;d32;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;/rC:-4.3397,2.5125,0;-5.2079,3.0088,0;-.8736,1.5102,0;-3.4744,4.0165,0;-.871,-.5011,0;-3.4748,-.0022,0;2.6147,7.4721,0;-1.739,1.0035,0;-1.7377,-.0022,0;-3.4729,3.0113,0;-5.2094,4.014,0;-4.3426,4.5229,0;2.9525,5.8881,0;-.0013,1.0057,0;-2.6069,1.5113,0;1.9576,5.9893,0;2.5966,1.5064,0;2.5964,2.5064,0;1.7308,1.0062,0;4.3402,7.0078,0;5.194,4.0071,0;4.8284,2.641,0;3.8279,4.3728,0;3.4623,3.0066,0;;-2.6069,-.5,0;-3.4748,1.0035,0;1.7488,6.9687,0;3.3619,6.8007,0;-2.6069,2.5113,0;.8646,1.5059,0;1.29,5.2448,0;4.3282,3.5069,0;.3114,5.4508,0;1.731,.0062,0;1.6009,4.2944,0;-6.0776,4.5102,0;-4.3441,5.5229,0;-4.339,2.0125,0;-5.6402,2.7575,0;-.8749,2.0102,0;-3.041,4.2658,0;-.8711,-1.0011,0;-3.9075,-.2528,0;2.666,7.9694,0;3.0297,1.2565,0;2.1633,2.7563,0;4.4437,6.5186,0;4.2367,7.4969,0;4.8294,7.1113,0;4.9439,4.44,0;5.4442,3.5742,0;5.627,4.2572,0;5.2613,2.8911,0;4.3954,2.3909,0;5.0785,2.208,0;3.395,4.1226,0;4.2609,4.6229,0;3.2121,3.4396,0;3.7124,2.5737,0;-2.1739,2.7613,0;.8645,2.0059,0;

Duplicates DB14944_t0;DB14944_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14944_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14944_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14944_t0.sdf

Formula	C₂₄H₂₄BrClN₉O₃
MW	601.87
InChIKey	MUJMYVFVAWFUJL-MQLFXJGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.61
logP	5.1579
PSA	147.28
MR	148.61
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.21387
PM7_Total_Energy_ev	-6310.44427
PM7_Electronic_Energy_ev	-55722.93181
PM7_Dipole_Debye	32.68592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.38
PM7_LUMO_Energy_ev	-4.866
PM7_COSMO_Area_square_ang	534.97
PM7_COSMO_Volue_cubic_ang	624.39
PM7_Electron_Affinity_ev	4.866
PM7_Ionization_Energy_ev	10.38
PM7_Energy_Gap_ev	5.514
PM7_Global_Hardness_ev	2.757
PM7_Global_Softness_ev	0.36271309394269136
PM7_Chemical_Potential_ev	-7.623
PM7_Electronigativity_ev	7.623
PM7_Back_Donation_Energy_ev	-0.68925
PM7_Electrophilicity_ev	10.538652339499455
OPENEYE_Name	[(~{E})-4-[[4-(3-bromo-4-chloro-anilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxo-but-2-enyl]-dimethyl-[(3-methyl-5-nitro-imidazol-4-yl)methyl]ammonium
SMILES	c1cc(c(cc1Nc2c3cc(ncc3ncn2)NC(=O)C=CC[N+](C)(C)Cc4c(ncn4C)[N+](=O)[O-])Br)Cl
Canonical_SMILES	O=C(Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Br)Cl)/C=C/C[N+](Cc1n(C)cnc1[N](=O)O)(C)C
InChI	1/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/fC24H24BrClN9O3/h31-32H/q+1
InChI_3D	1S/C24H24BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H2-,27,28,29,31,32,36,37,38)/p+1/b5-4+
AuxInfo	1/6/N:20,21,22,18,17,1,2,24,4,3,5,23,6,7,10,8,12,11,9,13,14,19,15,16,38,37,25,26,27,28,30,31,29,32,33,35,34,36/E:(2,3)(37,38)/F:m/E:m/CRV:34.5,35+1,36-1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+O-OOClBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;d5s8;s1d4;s2;s4d11;;s3;s8;d13;;w17;s17;;;;s13;s18;s5d14;d6s9;s6d15;d7s16;s7s13s20;s10s15;s14s19;s16;s21s22s23s24;s32;d19;d32;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;/rC:-4.3397,2.5125,0;-5.2079,3.0088,0;-.8736,1.5102,0;-3.4744,4.0165,0;-.871,-.5011,0;-3.4748,-.0022,0;2.6147,7.4721,0;-1.739,1.0035,0;-1.7377,-.0022,0;-3.4729,3.0113,0;-5.2094,4.014,0;-4.3426,4.5229,0;2.9525,5.8881,0;-.0013,1.0057,0;-2.6069,1.5113,0;1.9576,5.9893,0;2.5966,1.5064,0;2.5964,2.5064,0;1.7308,1.0062,0;4.3402,7.0078,0;5.194,4.0071,0;4.8284,2.641,0;3.8279,4.3728,0;3.4623,3.0066,0;;-2.6069,-.5,0;-3.4748,1.0035,0;1.7488,6.9687,0;3.3619,6.8007,0;-2.6069,2.5113,0;.8646,1.5059,0;1.29,5.2448,0;4.3282,3.5069,0;.3114,5.4508,0;1.731,.0062,0;1.6009,4.2944,0;-6.0776,4.5102,0;-4.3441,5.5229,0;-4.339,2.0125,0;-5.6402,2.7575,0;-.8749,2.0102,0;-3.041,4.2658,0;-.8711,-1.0011,0;-3.9075,-.2528,0;2.666,7.9694,0;3.0297,1.2565,0;2.1633,2.7563,0;4.4437,6.5186,0;4.2367,7.4969,0;4.8294,7.1113,0;4.9439,4.44,0;5.4442,3.5742,0;5.627,4.2572,0;5.2613,2.8911,0;4.3954,2.3909,0;5.0785,2.208,0;3.395,4.1226,0;4.2609,4.6229,0;3.2121,3.4396,0;3.7124,2.5737,0;-2.1739,2.7613,0;.8645,2.0059,0;
Duplicates	DB14944_t0;DB14944_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14944_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14944_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14944_t0.sdf