CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186009_p0 (2527825)

Formula C₃₂H₃₀ClFN₆O₂

MW 585.08

InChIKey JKFCCPIPXITTGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 6.2837

PSA 79.54

MR 171.348

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.16132

PM7_Total_Energy_ev -6772.7135

PM7_Electronic_Energy_ev -66972.80557

PM7_Dipole_Debye 3.42577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.674

PM7_COSMO_Area_square_ang 564.81

PM7_COSMO_Volue_cubic_ang 671.86

PM7_Electron_Affinity_ev 1.674

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 3.8427149048625795

OPENEYE_Name 4-[6-chloro-8-fluoro-2-[[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]methoxy]-4-[(7~{S})-3-vinyl-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]quinazolin-7-yl]naphthalen-2-ol

SMILES c1ccc2c(c1)cc(cc2c3c(c4c(cc3Cl)c(nc(n4)OCC5CCCN5C)N6Cc7cnc(n7CC6)C=C)F)O

Canonical_SMILES C=Cc1ncc2n1CCN(C2)c1nc(OC[C@@H]2CCCN2C)nc2c1cc(Cl)c(c2F)c1cc(O)cc2c1cccc2

InChI 1/C32H30ClFN6O2/c1-3-27-35-16-21-17-39(11-12-40(21)27)31-25-15-26(33)28(24-14-22(41)13-19-7-4-5-9-23(19)24)29(34)30(25)36-32(37-31)42-18-20-8-6-10-38(20)2/h3-5,7,9,13-16,20,41H,1,6,8,10-12,17-18H2,2H3

InChI_3D 1S/C32H30ClFN6O2/c1-3-27-35-16-21-17-39(11-12-40(21)27)31-25-15-26(33)28(24-14-22(41)13-19-7-4-5-9-23(19)24)29(34)30(25)36-32(37-31)42-18-20-8-6-10-38(20)2/h3-5,7,9,13-16,20,41H,1,6,8,10-12,17-18H2,2H3/t20-/m0/s1

AuxInfo 1/0/N:22,31,23,1,2,25,3,26,4,28,29,27,5,7,6,8,24,32,9,30,18,15,10,12,11,17,20,13,16,14,19,21,42,41,33,34,35,38,37,36,39,40/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s9;d6;d7s10;s12;s11;d5s7;s13d14;s6d13;d8;s11;;;;s20d22;s18;;s25;;s25;s27;s26;;s30;s8d20;s14d21;d19s21;s18s20s27;s19s24s29;s28s30s31;s15;s21s32;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s39;/rC:-4.1184,.3655,0;-3.2459,-.1346,0;-4.1273,1.371,0;-2.3824,.3707,0;-3.2643,2.8742,0;.8679,-.4977,0;-1.5196,2.881,0;.9828,-4.4231,0;-3.2551,1.8714,0;-2.382,1.3724,0;1.7371,0,0;-1.5181,1.8761,0;0,1.0056,0;1.7358,1.0056,0;-2.3928,3.3801,0;.8679,1.5135,0;;1.7323,-3.7504,0;2.6038,-.4989,0;2.3927,-5.2399,0;3.4735,1.0079,0;4.0392,-5.7776,0;3.0607,-5.984,0;1.7377,-2.7504,0;4.9982,4.99,0;4.1315,4.4881,0;3.4783,-3.7588,0;5.7404,4.32,0;3.474,-2.7531,0;4.3387,3.5082,0;6.2173,1.8912,0;4.3391,2.5082,0;1.3911,-5.3438,0;2.6012,1.5123,0;3.4748,.0023,0;2.6038,-4.2552,0;2.6037,-2.2489,0;5.3379,3.4041,0;-2.3961,4.3801,0;4.3394,1.5082,0;.8679,2.5135,0;-.8653,-.5013,0;-4.5499,.113,0;-3.2437,-.6346,0;-4.5611,1.6197,0;-1.9487,.1219,0;-3.6987,3.1217,0;.8677,-.9977,0;-1.0874,3.1323,0;.4939,-4.3184,0;4.1944,-5.3023,0;4.3732,-6.1497,0;2.9055,-6.4593,0;1.2451,-2.8356,0;1.5672,-2.2804,0;4.7041,5.3944,0;5.3699,5.3244,0;3.656,4.3337,0;3.9279,4.9447,0;3.9707,-3.6717,0;3.6477,-4.2292,0;6.034,4.7247,0;6.1741,4.0712,0;3.6448,-2.2832,0;3.9666,-2.8387,0;3.8415,3.4561,0;6.6496,2.1424,0;5.785,1.6399,0;6.4686,1.4589,0;4.8391,2.5083,0;3.8391,2.508,0;-2.8299,4.6286,0;

Duplicates CHEMBL5186009_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186009_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186009_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186009_p0.sdf

Formula	C₃₂H₃₀ClFN₆O₂
MW	585.08
InChIKey	JKFCCPIPXITTGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	6.2837
PSA	79.54
MR	171.348
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.16132
PM7_Total_Energy_ev	-6772.7135
PM7_Electronic_Energy_ev	-66972.80557
PM7_Dipole_Debye	3.42577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.674
PM7_COSMO_Area_square_ang	564.81
PM7_COSMO_Volue_cubic_ang	671.86
PM7_Electron_Affinity_ev	1.674
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	3.8427149048625795
OPENEYE_Name	4-[6-chloro-8-fluoro-2-[[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]methoxy]-4-[(7~{S})-3-vinyl-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]quinazolin-7-yl]naphthalen-2-ol
SMILES	c1ccc2c(c1)cc(cc2c3c(c4c(cc3Cl)c(nc(n4)OCC5CCCN5C)N6Cc7cnc(n7CC6)C=C)F)O
Canonical_SMILES	C=Cc1ncc2n1CCN(C2)c1nc(OC[C@@H]2CCCN2C)nc2c1cc(Cl)c(c2F)c1cc(O)cc2c1cccc2
InChI	1/C32H30ClFN6O2/c1-3-27-35-16-21-17-39(11-12-40(21)27)31-25-15-26(33)28(24-14-22(41)13-19-7-4-5-9-23(19)24)29(34)30(25)36-32(37-31)42-18-20-8-6-10-38(20)2/h3-5,7,9,13-16,20,41H,1,6,8,10-12,17-18H2,2H3
InChI_3D	1S/C32H30ClFN6O2/c1-3-27-35-16-21-17-39(11-12-40(21)27)31-25-15-26(33)28(24-14-22(41)13-19-7-4-5-9-23(19)24)29(34)30(25)36-32(37-31)42-18-20-8-6-10-38(20)2/h3-5,7,9,13-16,20,41H,1,6,8,10-12,17-18H2,2H3/t20-/m0/s1
AuxInfo	1/0/N:22,31,23,1,2,25,3,26,4,28,29,27,5,7,6,8,24,32,9,30,18,15,10,12,11,17,20,13,16,14,19,21,42,41,33,34,35,38,37,36,39,40/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s9;d6;d7s10;s12;s11;d5s7;s13d14;s6d13;d8;s11;;;;s20d22;s18;;s25;;s25;s27;s26;;s30;s8d20;s14d21;d19s21;s18s20s27;s19s24s29;s28s30s31;s15;s21s32;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s39;/rC:-4.1184,.3655,0;-3.2459,-.1346,0;-4.1273,1.371,0;-2.3824,.3707,0;-3.2643,2.8742,0;.8679,-.4977,0;-1.5196,2.881,0;.9828,-4.4231,0;-3.2551,1.8714,0;-2.382,1.3724,0;1.7371,0,0;-1.5181,1.8761,0;0,1.0056,0;1.7358,1.0056,0;-2.3928,3.3801,0;.8679,1.5135,0;;1.7323,-3.7504,0;2.6038,-.4989,0;2.3927,-5.2399,0;3.4735,1.0079,0;4.0392,-5.7776,0;3.0607,-5.984,0;1.7377,-2.7504,0;4.9982,4.99,0;4.1315,4.4881,0;3.4783,-3.7588,0;5.7404,4.32,0;3.474,-2.7531,0;4.3387,3.5082,0;6.2173,1.8912,0;4.3391,2.5082,0;1.3911,-5.3438,0;2.6012,1.5123,0;3.4748,.0023,0;2.6038,-4.2552,0;2.6037,-2.2489,0;5.3379,3.4041,0;-2.3961,4.3801,0;4.3394,1.5082,0;.8679,2.5135,0;-.8653,-.5013,0;-4.5499,.113,0;-3.2437,-.6346,0;-4.5611,1.6197,0;-1.9487,.1219,0;-3.6987,3.1217,0;.8677,-.9977,0;-1.0874,3.1323,0;.4939,-4.3184,0;4.1944,-5.3023,0;4.3732,-6.1497,0;2.9055,-6.4593,0;1.2451,-2.8356,0;1.5672,-2.2804,0;4.7041,5.3944,0;5.3699,5.3244,0;3.656,4.3337,0;3.9279,4.9447,0;3.9707,-3.6717,0;3.6477,-4.2292,0;6.034,4.7247,0;6.1741,4.0712,0;3.6448,-2.2832,0;3.9666,-2.8387,0;3.8415,3.4561,0;6.6496,2.1424,0;5.785,1.6399,0;6.4686,1.4589,0;4.8391,2.5083,0;3.8391,2.508,0;-2.8299,4.6286,0;
Duplicates	CHEMBL5186009_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186009_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186009_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186009_p0.sdf