CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107084_p0_t0 (7526)

Formula C₂₂H₂₃N₅O₂

MW 389.46

InChIKey DUNKRRVDFBTVDR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9218

PSA 66.13

MR 119.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.27404

PM7_Total_Energy_ev -4531.95247

PM7_Electronic_Energy_ev -38648.26311

PM7_Dipole_Debye 1.06657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 392.1

PM7_COSMO_Volue_cubic_ang 462.88

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 2.675280791386641

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

SMILES c1ccc2c(c1)c3ncc(n3c(n2)O)CN4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)Cc1cnc2n1c(O)nc1c2cccc1

InChI 1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,14H,10-13,15H2,1H3,(H,24,28)/f/h28H

InChI_3D 1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,14H,10-13,15H2,1H3,(H,24,28)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,9,22,14,10,11,12,13,15,16,23,24,27,26,25,28,29/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s9d15;s11d16;s14s15s16;s12s17s18;s19s20s22;s16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;/rC:0,1.0056,0;;10.7716,1.1553,0;11.0831,.205,0;.8679,1.5134,0;.8679,-.4978,0;9.7941,1.3664,0;10.4102,-.5418,0;3.817,2.5999,0;1.7358,1.0056,0;1.7371,0,0;9.1212,.6196,0;9.4259,-.3383,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;7.4743,.088,0;7.8406,1.7837,0;6.4918,.3002,0;6.8581,1.9959,0;9.0651,-2.0323,0;5.2015,1.4664,0;2.814,2.4976,0;2.6038,-.4989,0;3.4726,1.0054,0;8.1438,.8307,0;6.1789,1.2552,0;4.341,-.4975,0;8.7565,-1.0812,0;-.4337,1.2543,0;-.4327,-.2506,0;11.1063,1.5267,0;11.5722,.1015,0;.8679,2.0134,0;.8677,-.9978,0;9.6405,1.8422,0;10.5659,-1.0169,0;4.0684,3.0321,0;7.8979,-.1776,0;7.2858,-.3752,0;7.8601,2.2833,0;8.336,1.8507,0;6.4737,-.1995,0;5.9967,.2303,0;6.436,2.2639,0;7.0478,2.4585,0;9.5407,-1.878,0;8.5895,-2.1867,0;9.2195,-2.5079,0;5.0959,.9776,0;5.307,1.9551,0;4.7739,-.2474,0;

Duplicates CHEMBL107084_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107084_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107084_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107084_p0_t0.sdf

Formula	C₂₂H₂₃N₅O₂
MW	389.46
InChIKey	DUNKRRVDFBTVDR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9218
PSA	66.13
MR	119.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.27404
PM7_Total_Energy_ev	-4531.95247
PM7_Electronic_Energy_ev	-38648.26311
PM7_Dipole_Debye	1.06657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	392.1
PM7_COSMO_Volue_cubic_ang	462.88
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	2.675280791386641
OPENEYE_Name	3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]imidazo[1,2-c]quinazolin-5-ol
SMILES	c1ccc2c(c1)c3ncc(n3c(n2)O)CN4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)Cc1cnc2n1c(O)nc1c2cccc1
InChI	1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,14H,10-13,15H2,1H3,(H,24,28)/f/h28H
InChI_3D	1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,14H,10-13,15H2,1H3,(H,24,28)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,9,22,14,10,11,12,13,15,16,23,24,27,26,25,28,29/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s9d15;s11d16;s14s15s16;s12s17s18;s19s20s22;s16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;/rC:0,1.0056,0;;10.7716,1.1553,0;11.0831,.205,0;.8679,1.5134,0;.8679,-.4978,0;9.7941,1.3664,0;10.4102,-.5418,0;3.817,2.5999,0;1.7358,1.0056,0;1.7371,0,0;9.1212,.6196,0;9.4259,-.3383,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;7.4743,.088,0;7.8406,1.7837,0;6.4918,.3002,0;6.8581,1.9959,0;9.0651,-2.0323,0;5.2015,1.4664,0;2.814,2.4976,0;2.6038,-.4989,0;3.4726,1.0054,0;8.1438,.8307,0;6.1789,1.2552,0;4.341,-.4975,0;8.7565,-1.0812,0;-.4337,1.2543,0;-.4327,-.2506,0;11.1063,1.5267,0;11.5722,.1015,0;.8679,2.0134,0;.8677,-.9978,0;9.6405,1.8422,0;10.5659,-1.0169,0;4.0684,3.0321,0;7.8979,-.1776,0;7.2858,-.3752,0;7.8601,2.2833,0;8.336,1.8507,0;6.4737,-.1995,0;5.9967,.2303,0;6.436,2.2639,0;7.0478,2.4585,0;9.5407,-1.878,0;8.5895,-2.1867,0;9.2195,-2.5079,0;5.0959,.9776,0;5.307,1.9551,0;4.7739,-.2474,0;
Duplicates	CHEMBL107084_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107084_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107084_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107084_p0_t0.sdf