CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107300_p7 (7782)

Formula C₂₂H₂₂BrClN₅O

MW 487.81

InChIKey JEEXAOJJGUXOFH-MXFZEUHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.1414

PSA 46.98

MR 132.64

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.62897

PM7_Total_Energy_ev -4707.57129

PM7_Electronic_Energy_ev -41609.09004

PM7_Dipole_Debye 7.88757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.375

PM7_LUMO_Energy_ev -4.081

PM7_COSMO_Area_square_ang 418.09

PM7_COSMO_Volue_cubic_ang 506.76

PM7_Electron_Affinity_ev 4.081

PM7_Ionization_Energy_ev 11.375

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -7.728

PM7_Electronigativity_ev 7.728

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 8.187823416506717

OPENEYE_Name 2-bromo-3-[[4-(2-chlorophenyl)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)c5ccccc5Cl)Br

Canonical_SMILES Clc1ccccc1N1CC[NH+](CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C

InChI 1/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3/p+1/fC22H22BrClN5O/h27H/q+1

InChI_3D 1S/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3/p+1

AuxInfo 1/1/N:21,1,4,2,3,5,8,6,7,19,20,17,18,22,9,12,10,11,13,14,15,16,30,29,23,25,27,26,24,28/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;s13;s14d15;s13s15s16;s10s16s21;s11s17s18;s19s20s22;d16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s27;/rC:0,1.0056,0;;10.3601,-1.9385,0;9.9861,-2.8659,0;.8679,1.5134,0;.8679,-.4978,0;9.7485,-1.1473,0;8.9903,-3.0036,0;1.7358,1.0056,0;1.7371,0,0;8.7528,-1.2849,0;8.3687,-2.2137,0;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;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;7.3781,-2.3507,0;4.3198,3.4643,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8554,-1.8701,0;10.2936,-3.2602,0;.8679,2.0134,0;.8677,-.9978,0;9.9376,-.6844,0;8.8034,-3.4673,0;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;5.307,1.9551,0;5.0959,.9776,0;6.933,1.5964,0;

Duplicates CHEMBL107300_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p7.sdf

Formula	C₂₂H₂₂BrClN₅O
MW	487.81
InChIKey	JEEXAOJJGUXOFH-MXFZEUHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.1414
PSA	46.98
MR	132.64
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.62897
PM7_Total_Energy_ev	-4707.57129
PM7_Electronic_Energy_ev	-41609.09004
PM7_Dipole_Debye	7.88757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.375
PM7_LUMO_Energy_ev	-4.081
PM7_COSMO_Area_square_ang	418.09
PM7_COSMO_Volue_cubic_ang	506.76
PM7_Electron_Affinity_ev	4.081
PM7_Ionization_Energy_ev	11.375
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-7.728
PM7_Electronigativity_ev	7.728
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	8.187823416506717
OPENEYE_Name	2-bromo-3-[[4-(2-chlorophenyl)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)c5ccccc5Cl)Br
Canonical_SMILES	Clc1ccccc1N1CC[NH+](CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C
InChI	1/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3/p+1/fC22H22BrClN5O/h27H/q+1
InChI_3D	1S/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3/p+1
AuxInfo	1/1/N:21,1,4,2,3,5,8,6,7,19,20,17,18,22,9,12,10,11,13,14,15,16,30,29,23,25,27,26,24,28/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;s13;s14d15;s13s15s16;s10s16s21;s11s17s18;s19s20s22;d16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s27;/rC:0,1.0056,0;;10.3601,-1.9385,0;9.9861,-2.8659,0;.8679,1.5134,0;.8679,-.4978,0;9.7485,-1.1473,0;8.9903,-3.0036,0;1.7358,1.0056,0;1.7371,0,0;8.7528,-1.2849,0;8.3687,-2.2137,0;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;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;7.3781,-2.3507,0;4.3198,3.4643,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8554,-1.8701,0;10.2936,-3.2602,0;.8679,2.0134,0;.8677,-.9978,0;9.9376,-.6844,0;8.8034,-3.4673,0;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;5.307,1.9551,0;5.0959,.9776,0;6.933,1.5964,0;
Duplicates	CHEMBL107300_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p7.sdf