CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104858_p0 (5055)

Formula C₂₃H₂₄BrN₅O₂

MW 482.38

InChIKey HRZXJRNWOCFPLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.2824

PSA 55.01

MR 133.159

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.36282

PM7_Total_Energy_ev -4891.07536

PM7_Electronic_Energy_ev -42869.67151

PM7_Dipole_Debye 6.20673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 430.42

PM7_COSMO_Volue_cubic_ang 512.31

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 2.787161267405513

OPENEYE_Name 3-bromo-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one

SMILES c1ccc2c(c1)c3nc(c(n3c(=O)n2C)Br)CN4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)Cc1nc2n(c1Br)c(=O)n(c1c2cccc1)C

InChI 1/C23H24BrN5O2/c1-26-18-8-4-3-7-16(18)22-25-17(21(24)29(22)23(26)30)15-27-11-13-28(14-12-27)19-9-5-6-10-20(19)31-2/h3-10H,11-15H2,1-2H3

InChI_3D 1S/C23H24BrN5O2/c1-26-18-8-4-3-7-16(18)22-25-17(21(24)29(22)23(26)30)15-27-11-13-28(14-12-27)19-9-5-6-10-20(19)31-2/h3-10H,11-15H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,23,9,13,10,11,12,14,15,16,31,24,26,28,27,25,29,30/E:(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;;s13;s13d15;s14s15s16;s10s16s21;s11s17s18;s19s20s23;d16;s12s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:0,1.0056,0;;6.3364,8.6659,0;7.3364,8.6686,0;.8679,1.5134,0;.8679,-.4978,0;5.8336,7.8015,0;7.8388,7.7979,0;1.7358,1.0056,0;1.7371,0,0;6.336,6.9308,0;7.3411,6.9246,0;3.817,2.5999,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;6.3328,5.2002,0;4.8332,6.0724,0;5.8275,4.3313,0;4.3279,5.2035,0;2.6036,-2.2489,0;8.8409,6.0582,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;5.8332,6.0664,0;4.8225,4.3287,0;4.341,-.4975,0;7.8409,6.0585,0;5.2015,1.4664,0;-.4337,1.2543,0;-.4327,-.2506,0;6.0865,9.099,0;7.5859,9.1019,0;.8679,2.0134,0;.8677,-.9978,0;5.3336,7.8023,0;8.3388,7.7993,0;6.7163,5.521,0;6.7151,4.8779,0;4.3641,6.2453,0;4.9226,6.5643,0;6.2971,4.1597,0;5.741,3.8389,0;3.9426,4.8849,0;3.9465,5.5269,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;8.841,6.5582,0;8.8408,5.5582,0;9.3409,6.0581,0;3.8876,3.7157,0;4.752,3.2129,0;

Duplicates CHEMBL104858_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p0.sdf

Formula	C₂₃H₂₄BrN₅O₂
MW	482.38
InChIKey	HRZXJRNWOCFPLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.2824
PSA	55.01
MR	133.159
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.36282
PM7_Total_Energy_ev	-4891.07536
PM7_Electronic_Energy_ev	-42869.67151
PM7_Dipole_Debye	6.20673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	430.42
PM7_COSMO_Volue_cubic_ang	512.31
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	2.787161267405513
OPENEYE_Name	3-bromo-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3nc(c(n3c(=O)n2C)Br)CN4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)Cc1nc2n(c1Br)c(=O)n(c1c2cccc1)C
InChI	1/C23H24BrN5O2/c1-26-18-8-4-3-7-16(18)22-25-17(21(24)29(22)23(26)30)15-27-11-13-28(14-12-27)19-9-5-6-10-20(19)31-2/h3-10H,11-15H2,1-2H3
InChI_3D	1S/C23H24BrN5O2/c1-26-18-8-4-3-7-16(18)22-25-17(21(24)29(22)23(26)30)15-27-11-13-28(14-12-27)19-9-5-6-10-20(19)31-2/h3-10H,11-15H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,23,9,13,10,11,12,14,15,16,31,24,26,28,27,25,29,30/E:(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;;s13;s13d15;s14s15s16;s10s16s21;s11s17s18;s19s20s23;d16;s12s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:0,1.0056,0;;6.3364,8.6659,0;7.3364,8.6686,0;.8679,1.5134,0;.8679,-.4978,0;5.8336,7.8015,0;7.8388,7.7979,0;1.7358,1.0056,0;1.7371,0,0;6.336,6.9308,0;7.3411,6.9246,0;3.817,2.5999,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;6.3328,5.2002,0;4.8332,6.0724,0;5.8275,4.3313,0;4.3279,5.2035,0;2.6036,-2.2489,0;8.8409,6.0582,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;5.8332,6.0664,0;4.8225,4.3287,0;4.341,-.4975,0;7.8409,6.0585,0;5.2015,1.4664,0;-.4337,1.2543,0;-.4327,-.2506,0;6.0865,9.099,0;7.5859,9.1019,0;.8679,2.0134,0;.8677,-.9978,0;5.3336,7.8023,0;8.3388,7.7993,0;6.7163,5.521,0;6.7151,4.8779,0;4.3641,6.2453,0;4.9226,6.5643,0;6.2971,4.1597,0;5.741,3.8389,0;3.9426,4.8849,0;3.9465,5.5269,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;8.841,6.5582,0;8.8408,5.5582,0;9.3409,6.0581,0;3.8876,3.7157,0;4.752,3.2129,0;
Duplicates	CHEMBL104858_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p0.sdf