CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104858_p7 (5056)

Formula C₂₃H₂₅BrN₅O₂

MW 483.39

InChIKey HRZXJRNWOCFPLR-FMQHEKGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.4966

PSA 56.21

MR 134.122

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.89672

PM7_Total_Energy_ev -4898.81968

PM7_Electronic_Energy_ev -43495.24277

PM7_Dipole_Debye 2.95182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.845

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 433.6

PM7_COSMO_Volue_cubic_ang 515.44

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 10.845

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 7.3084759073842305

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

SMILES c1ccc2c(c1)c3nc(c(n3c(=O)n2C)Br)C[NH+]4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC23H25BrN5O2/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:0,1.0056,0;;3.5631,9.2695,0;4.3262,9.9158,0;.8679,1.5134,0;.8679,-.4978,0;3.7355,8.2844,0;5.2714,9.5735,0;1.7358,1.0056,0;1.7371,0,0;4.6807,7.9422,0;5.4534,8.585,0;3.817,2.5999,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;4.0845,6.3175,0;5.7933,6.6165,0;4.2577,5.3274,0;5.9666,5.6265,0;2.6036,-2.2489,0;7.1586,8.8886,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;4.8531,6.9572,0;5.1996,4.9771,0;4.341,-.4975,0;6.3937,8.2446,0;5.2015,1.4664,0;-.4337,1.2543,0;-.4327,-.2506,0;3.093,9.4397,0;4.2379,10.4079,0;.8679,2.0134,0;.8677,-.9978,0;3.3526,7.9629,0;5.6529,9.8967,0;3.8358,6.7513,0;3.6142,6.1475,0;6.2933,6.6164,0;5.8798,7.109,0;3.7577,5.329,0;4.1684,4.8355,0;6.2177,5.1941,0;6.4363,5.7978,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;6.8366,9.2711,0;7.4807,8.5062,0;7.5411,9.2107,0;3.8876,3.7157,0;4.752,3.2129,0;5.5829,4.6559,0;

Duplicates CHEMBL104858_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p7.sdf

Formula	C₂₃H₂₅BrN₅O₂
MW	483.39
InChIKey	HRZXJRNWOCFPLR-FMQHEKGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.4966
PSA	56.21
MR	134.122
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.89672
PM7_Total_Energy_ev	-4898.81968
PM7_Electronic_Energy_ev	-43495.24277
PM7_Dipole_Debye	2.95182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.845
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	433.6
PM7_COSMO_Volue_cubic_ang	515.44
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	10.845
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	7.3084759073842305
OPENEYE_Name	3-bromo-2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3nc(c(n3c(=O)n2C)Br)C[NH+]4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC23H25BrN5O2/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:0,1.0056,0;;3.5631,9.2695,0;4.3262,9.9158,0;.8679,1.5134,0;.8679,-.4978,0;3.7355,8.2844,0;5.2714,9.5735,0;1.7358,1.0056,0;1.7371,0,0;4.6807,7.9422,0;5.4534,8.585,0;3.817,2.5999,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;4.0845,6.3175,0;5.7933,6.6165,0;4.2577,5.3274,0;5.9666,5.6265,0;2.6036,-2.2489,0;7.1586,8.8886,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;4.8531,6.9572,0;5.1996,4.9771,0;4.341,-.4975,0;6.3937,8.2446,0;5.2015,1.4664,0;-.4337,1.2543,0;-.4327,-.2506,0;3.093,9.4397,0;4.2379,10.4079,0;.8679,2.0134,0;.8677,-.9978,0;3.3526,7.9629,0;5.6529,9.8967,0;3.8358,6.7513,0;3.6142,6.1475,0;6.2933,6.6164,0;5.8798,7.109,0;3.7577,5.329,0;4.1684,4.8355,0;6.2177,5.1941,0;6.4363,5.7978,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;6.8366,9.2711,0;7.4807,8.5062,0;7.5411,9.2107,0;3.8876,3.7157,0;4.752,3.2129,0;5.5829,4.6559,0;
Duplicates	CHEMBL104858_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104858_p7.sdf