CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15343_p7 (12403)

Formula C₂₉H₃₄ClN₆

MW 502.08

InChIKey FZLSDZZNPXXBBB-WSOKREPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.26

logP 6.9438

PSA 73.45

MR 157.495

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.22848

PM7_Total_Energy_ev -5397.62289

PM7_Electronic_Energy_ev -57249.96315

PM7_Dipole_Debye 16.2421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.699

PM7_LUMO_Energy_ev -3.032

PM7_COSMO_Area_square_ang 474.8

PM7_COSMO_Volue_cubic_ang 628.44

PM7_Electron_Affinity_ev 3.032

PM7_Ionization_Energy_ev 10.699

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -6.8655

PM7_Electronigativity_ev 6.8655

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 6.147787954871528

OPENEYE_Name 5-chloro-~{N}-[3-cyclopropyl-5-[[(3~{R},5~{S})-3,5-dimethylpiperazin-4-ium-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([NH2+]C(C5)C)C)C6CC6)Cl)C

Canonical_SMILES C[C@@H]1[NH2+][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)/p+1/fC29H34ClN6/h33-34H/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-2.1496,-6.9952,0;-.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;-1.5196,-8.6103,0;.6347,-9.8054,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-1.7545,-6.6887,0;-2.5447,-7.3017,0;-2.4561,-6.6002,0;-.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;-1.2687,-9.4038,0;1.482,-3.5965,0;-.7905,-9.8356,0;

Duplicates DB15343_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p7.sdf

Formula	C₂₉H₃₄ClN₆
MW	502.08
InChIKey	FZLSDZZNPXXBBB-WSOKREPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.26
logP	6.9438
PSA	73.45
MR	157.495
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.22848
PM7_Total_Energy_ev	-5397.62289
PM7_Electronic_Energy_ev	-57249.96315
PM7_Dipole_Debye	16.2421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.699
PM7_LUMO_Energy_ev	-3.032
PM7_COSMO_Area_square_ang	474.8
PM7_COSMO_Volue_cubic_ang	628.44
PM7_Electron_Affinity_ev	3.032
PM7_Ionization_Energy_ev	10.699
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-6.8655
PM7_Electronigativity_ev	6.8655
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	6.147787954871528
OPENEYE_Name	5-chloro-~{N}-[3-cyclopropyl-5-[[(3~{R},5~{S})-3,5-dimethylpiperazin-4-ium-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([NH2+]C(C5)C)C)C6CC6)Cl)C
Canonical_SMILES	C[C@@H]1[NH2+][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)/p+1/fC29H34ClN6/h33-34H/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-2.1496,-6.9952,0;-.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;-1.5196,-8.6103,0;.6347,-9.8054,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-1.7545,-6.6887,0;-2.5447,-7.3017,0;-2.4561,-6.6002,0;-.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;-1.2687,-9.4038,0;1.482,-3.5965,0;-.7905,-9.8356,0;
Duplicates	DB15343_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15343_p7.sdf