CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15343_p0 (12402)

Formula C₂₉H₃₃ClN₆

MW 501.07

InChIKey FZLSDZZNPXXBBB-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.26

logP 6.7296

PSA 68.87

MR 156.532

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.65998

PM7_Total_Energy_ev -5390.03248

PM7_Electronic_Energy_ev -55298.68203

PM7_Dipole_Debye 4.69789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 496.89

PM7_COSMO_Volue_cubic_ang 623.99

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.5697969543147208

OPENEYE_Name 5-chloro-~{N}-[3-cyclopropyl-5-[[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(6-methyl-1~{H}-indol-3-yl)pyrimidin-2-amine

SMILES c1cc(cc2c1c(c[nH]2)c3c(cnc(n3)Nc4cc(cc(c4)CN5CC(NC(C5)C)C)C6CC6)Cl)C

Canonical_SMILES C[C@@H]1N[C@H](C)CN(C1)Cc1cc(Nc2ncc(c(n2)c2c[nH]c3c2ccc(c3)C)Cl)cc(c1)C1CC1

InChI 1/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/f/h34H

InChI_3D 1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+

AuxInfo 1/1/N:26,27,28,2,19,20,1,5,3,6,4,8,7,21,22,29,12,24,25,13,23,11,15,9,10,16,14,17,18,36,32,30,33,35,31,34/E:(2,3)(5,6)(14,15)(18,19)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s1;d8s9;d3s4;s2d5;s3d6;s5d9;d4s6;d7;s10s16;;;s19;;;s11s19s20;s21;s22;s12;s24;s25;s13;s7d18;d17s18;s8s14;s24s25;s21s22s29;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s32;s33;s35;/rC:.868,-.4978,0;;2.8926,-6.5677,0;3.2583,-4.8715,0;.868,1.5138,0;1.6067,-5.4028,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.5661,-5.8285,0;0,1.0058,0;1.9145,-6.3598,0;1.736,1.0058,0;2.277,-4.6539,0;3.9815,-1.4688,0;3.0028,-1.2636,0;2.6421,-2.9607,0;5.2376,-7.201,0;6.1228,-6.7357,0;-.4033,-7.632,0;.8842,-8.7947,0;5.2763,-6.1998,0;-1.0769,-8.3779,0;.2106,-9.5406,0;-.8675,1.5032,0;-1.9623,-8.8427,0;-.4411,-11.1648,0;1.2442,-7.1019,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;-.7733,-9.3359,0;.574,-7.844,0;1.9708,-3.7019,0;4.6496,-.7248,0;.8677,-.9978,0;-.4327,-.2506,0;3.0457,-7.0437,0;3.5951,-4.502,0;.868,2.0138,0;1.1176,-5.2989,0;4.7814,-2.5273,0;3.7858,.5023,0;5.39,-7.6772,0;4.7422,-7.2685,0;6.4594,-6.3659,0;6.4286,-7.1313,0;-.2144,-7.169,0;-.8266,-7.366,0;1.1918,-9.1889,0;1.3256,-8.5598,0;5.4659,-5.7372,0;-1.3834,-7.9829,0;.6347,-9.8054,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-1.73,-9.2854,0;-2.1947,-8.3999,0;-2.4051,-9.075,0;-.9052,-10.9785,0;.0229,-11.351,0;-.6274,-11.6288,0;.8732,-6.7668,0;1.6153,-7.437,0;2.8483,1.7924,0;-1.1084,-9.707,0;1.482,-3.5965,0;

Duplicates DB15343_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p0.sdf

Formula	C₂₉H₃₃ClN₆
MW	501.07
InChIKey	FZLSDZZNPXXBBB-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.26
logP	6.7296
PSA	68.87
MR	156.532
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.65998
PM7_Total_Energy_ev	-5390.03248
PM7_Electronic_Energy_ev	-55298.68203
PM7_Dipole_Debye	4.69789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	496.89
PM7_COSMO_Volue_cubic_ang	623.99
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.5697969543147208
OPENEYE_Name	5-chloro-~{N}-[3-cyclopropyl-5-[[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(6-methyl-1~{H}-indol-3-yl)pyrimidin-2-amine
SMILES	c1cc(cc2c1c(c[nH]2)c3c(cnc(n3)Nc4cc(cc(c4)CN5CC(NC(C5)C)C)C6CC6)Cl)C
Canonical_SMILES	C[C@@H]1N[C@H](C)CN(C1)Cc1cc(Nc2ncc(c(n2)c2c[nH]c3c2ccc(c3)C)Cl)cc(c1)C1CC1
InChI	1/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/f/h34H
InChI_3D	1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+
AuxInfo	1/1/N:26,27,28,2,19,20,1,5,3,6,4,8,7,21,22,29,12,24,25,13,23,11,15,9,10,16,14,17,18,36,32,30,33,35,31,34/E:(2,3)(5,6)(14,15)(18,19)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s1;d8s9;d3s4;s2d5;s3d6;s5d9;d4s6;d7;s10s16;;;s19;;;s11s19s20;s21;s22;s12;s24;s25;s13;s7d18;d17s18;s8s14;s24s25;s21s22s29;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s32;s33;s35;/rC:.868,-.4978,0;;2.8926,-6.5677,0;3.2583,-4.8715,0;.868,1.5138,0;1.6067,-5.4028,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.5661,-5.8285,0;0,1.0058,0;1.9145,-6.3598,0;1.736,1.0058,0;2.277,-4.6539,0;3.9815,-1.4688,0;3.0028,-1.2636,0;2.6421,-2.9607,0;5.2376,-7.201,0;6.1228,-6.7357,0;-.4033,-7.632,0;.8842,-8.7947,0;5.2763,-6.1998,0;-1.0769,-8.3779,0;.2106,-9.5406,0;-.8675,1.5032,0;-1.9623,-8.8427,0;-.4411,-11.1648,0;1.2442,-7.1019,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;-.7733,-9.3359,0;.574,-7.844,0;1.9708,-3.7019,0;4.6496,-.7248,0;.8677,-.9978,0;-.4327,-.2506,0;3.0457,-7.0437,0;3.5951,-4.502,0;.868,2.0138,0;1.1176,-5.2989,0;4.7814,-2.5273,0;3.7858,.5023,0;5.39,-7.6772,0;4.7422,-7.2685,0;6.4594,-6.3659,0;6.4286,-7.1313,0;-.2144,-7.169,0;-.8266,-7.366,0;1.1918,-9.1889,0;1.3256,-8.5598,0;5.4659,-5.7372,0;-1.3834,-7.9829,0;.6347,-9.8054,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-1.73,-9.2854,0;-2.1947,-8.3999,0;-2.4051,-9.075,0;-.9052,-10.9785,0;.0229,-11.351,0;-.6274,-11.6288,0;.8732,-6.7668,0;1.6153,-7.437,0;2.8483,1.7924,0;-1.1084,-9.707,0;1.482,-3.5965,0;
Duplicates	DB15343_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p0.sdf