CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108059_p7 (8623)

Formula C₂₃H₂₅BrN₅O₂

MW 483.39

InChIKey WUCODQAADGJJAC-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 167.57479

PM7_Total_Energy_ev -4898.87063

PM7_Electronic_Energy_ev -44320.46864

PM7_Dipole_Debye 6.08808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 429.11

PM7_COSMO_Volue_cubic_ang 517.76

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -7.2995

PM7_Electronigativity_ev 7.2995

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 8.059703562244744

OPENEYE_Name 2-bromo-3-[[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)C[NH+]4CCN(CC4)c5ccccc5OC)Br

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C

InChI 1/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3/p+1/fC23H25BrN5O2/h27H/q+1

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

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,23,9,10,11,13,12,14,15,16,31,24,26,28,27,25,29,30/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;s14d15;s13s15s16;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;;8.9801,-3.0051,0;9.9719,-2.8769,0;.8679,1.5134,0;.8679,-.4978,0;8.3686,-2.2138,0;10.3561,-1.948,0;1.7358,1.0056,0;1.7371,0,0;8.7528,-1.2849,0;9.7485,-1.1473,0;4.224,1.6775,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;7.1507,-.6304,0;8.5233,.4305,0;6.536,.1649,0;7.9087,1.2257,0;2.6036,-2.2489,0;11.1221,-.0921,0;5.2015,1.4664,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;8.1413,-.4937,0;6.912,1.0968,0;4.341,-.4975,0;10.1307,-.2232,0;4.3198,3.4643,0;-.4337,1.2543,0;-.4327,-.2506,0;8.7891,-3.4671,0;10.2759,-3.2738,0;.8679,2.0134,0;.8677,-.9978,0;7.873,-2.28,0;10.852,-1.8839,0;7.3036,-1.1065,0;6.7082,-.8632,0;8.8601,.8,0;8.9454,.1625,0;6.2002,-.2056,0;6.1124,.4304,0;7.7585,1.7026,0;8.3518,1.4573,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;11.1876,-.5878,0;11.0565,.4035,0;11.6177,-.0266,0;5.307,1.9551,0;5.0959,.9776,0;6.933,1.5964,0;

Duplicates CHEMBL108059_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p7.sdf

Formula	C₂₃H₂₅BrN₅O₂
MW	483.39
InChIKey	WUCODQAADGJJAC-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	167.57479
PM7_Total_Energy_ev	-4898.87063
PM7_Electronic_Energy_ev	-44320.46864
PM7_Dipole_Debye	6.08808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	429.11
PM7_COSMO_Volue_cubic_ang	517.76
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-7.2995
PM7_Electronigativity_ev	7.2995
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	8.059703562244744
OPENEYE_Name	2-bromo-3-[[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)C[NH+]4CCN(CC4)c5ccccc5OC)Br
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C
InChI	1/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3/p+1/fC23H25BrN5O2/h27H/q+1
InChI_3D	1S/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,23,9,10,11,13,12,14,15,16,31,24,26,28,27,25,29,30/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;s14d15;s13s15s16;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;;8.9801,-3.0051,0;9.9719,-2.8769,0;.8679,1.5134,0;.8679,-.4978,0;8.3686,-2.2138,0;10.3561,-1.948,0;1.7358,1.0056,0;1.7371,0,0;8.7528,-1.2849,0;9.7485,-1.1473,0;4.224,1.6775,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;7.1507,-.6304,0;8.5233,.4305,0;6.536,.1649,0;7.9087,1.2257,0;2.6036,-2.2489,0;11.1221,-.0921,0;5.2015,1.4664,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;8.1413,-.4937,0;6.912,1.0968,0;4.341,-.4975,0;10.1307,-.2232,0;4.3198,3.4643,0;-.4337,1.2543,0;-.4327,-.2506,0;8.7891,-3.4671,0;10.2759,-3.2738,0;.8679,2.0134,0;.8677,-.9978,0;7.873,-2.28,0;10.852,-1.8839,0;7.3036,-1.1065,0;6.7082,-.8632,0;8.8601,.8,0;8.9454,.1625,0;6.2002,-.2056,0;6.1124,.4304,0;7.7585,1.7026,0;8.3518,1.4573,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;11.1876,-.5878,0;11.0565,.4035,0;11.6177,-.0266,0;5.307,1.9551,0;5.0959,.9776,0;6.933,1.5964,0;
Duplicates	CHEMBL108059_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p7.sdf