CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196701_p0 (2539514)

Formula C₂₃H₂₉N₅O

MW 391.52

InChIKey RXBYSUHEAACKGY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.3036

PSA 53.52

MR 125.929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.82527

PM7_Total_Energy_ev -4441.39491

PM7_Electronic_Energy_ev -40034.95115

PM7_Dipole_Debye 4.14193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 413.33

PM7_COSMO_Volue_cubic_ang 496.4

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 2.8464474522292993

OPENEYE_Name 2-(4-methoxyphenyl)-~{N}-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)NCCCN4CCN(CC4)C

Canonical_SMILES COc1ccc(cc1)c1nc(NCCCN2CCN(CC2)C)c2c(n1)cccc2

InChI 1/C23H29N5O/c1-27-14-16-28(17-15-27)13-5-12-24-23-20-6-3-4-7-21(20)25-22(26-23)18-8-10-19(29-2)11-9-18/h3-4,6-11H,5,12-17H2,1-2H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C23H29N5O/c1-27-14-16-28(17-15-27)13-5-12-24-23-20-6-3-4-7-21(20)25-22(26-23)18-8-10-19(29-2)11-9-18/h3-4,6-11H,5,12-17H2,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:19,20,1,2,21,3,6,4,5,7,8,23,22,15,16,17,18,10,12,9,11,14,13,28,24,25,26,27,29/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;;s21;s21;s11d14;d13s14;s15s16s19;s17s18s22;s13s23;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8113,-3.5044,0;6.9438,-5.0067,0;6.9409,-3.0018,0;6.0734,-4.5041,0;8.6745,-5.0045,0;6.9457,4.0142,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;7.8085,-4.5044,0;6.0677,-3.4992,0;2.6037,-1.4989,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;8.3036,-3.5922,0;7.9828,-3.0347,0;6.6227,-5.39,0;7.2659,-5.3892,0;7.2631,-2.6194,0;6.621,-2.6175,0;5.5807,-4.4191,0;5.9033,-4.9743,0;8.4244,-5.4375,0;8.9245,-4.5715,0;9.1075,-5.2545,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL5196701_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196701_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196701_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196701_p0.sdf

Formula	C₂₃H₂₉N₅O
MW	391.52
InChIKey	RXBYSUHEAACKGY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.3036
PSA	53.52
MR	125.929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.82527
PM7_Total_Energy_ev	-4441.39491
PM7_Electronic_Energy_ev	-40034.95115
PM7_Dipole_Debye	4.14193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	413.33
PM7_COSMO_Volue_cubic_ang	496.4
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	2.8464474522292993
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)OC)NCCCN4CCN(CC4)C
Canonical_SMILES	COc1ccc(cc1)c1nc(NCCCN2CCN(CC2)C)c2c(n1)cccc2
InChI	1/C23H29N5O/c1-27-14-16-28(17-15-27)13-5-12-24-23-20-6-3-4-7-21(20)25-22(26-23)18-8-10-19(29-2)11-9-18/h3-4,6-11H,5,12-17H2,1-2H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C23H29N5O/c1-27-14-16-28(17-15-27)13-5-12-24-23-20-6-3-4-7-21(20)25-22(26-23)18-8-10-19(29-2)11-9-18/h3-4,6-11H,5,12-17H2,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:19,20,1,2,21,3,6,4,5,7,8,23,22,15,16,17,18,10,12,9,11,14,13,28,24,25,26,27,29/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;;s21;s21;s11d14;d13s14;s15s16s19;s17s18s22;s13s23;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8113,-3.5044,0;6.9438,-5.0067,0;6.9409,-3.0018,0;6.0734,-4.5041,0;8.6745,-5.0045,0;6.9457,4.0142,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;7.8085,-4.5044,0;6.0677,-3.4992,0;2.6037,-1.4989,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;8.3036,-3.5922,0;7.9828,-3.0347,0;6.6227,-5.39,0;7.2659,-5.3892,0;7.2631,-2.6194,0;6.621,-2.6175,0;5.5807,-4.4191,0;5.9033,-4.9743,0;8.4244,-5.4375,0;8.9245,-4.5715,0;9.1075,-5.2545,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;4.0857,-2.932,0;4.5857,-2.066,0;5.4517,-2.5661,0;4.9517,-3.4321,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5196701_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196701_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196701_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196701_p0.sdf