CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12267_p0 (10017)

Formula C₂₉H₃₉ClN₇O₂P

MW 584.1

InChIKey AILRADAXUVEEIR-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 5.1768

PSA 95.67

MR 176.582

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.10578

PM7_Total_Energy_ev -6424.12715

PM7_Electronic_Energy_ev -64022.78233

PM7_Dipole_Debye 7.86248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.614

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 580.91

PM7_COSMO_Volue_cubic_ang 690.45

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 7.614

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -3.994

PM7_Electronigativity_ev 3.994

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.2033198895027626

OPENEYE_Name 5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl)P(=O)(C)C

Canonical_SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C

InChI 1/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)/f/h32-33H

InChI_3D 1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

AuxInfo 1/1/N:26,27,28,29,1,2,4,6,3,5,17,18,19,20,23,24,21,22,7,8,25,9,14,10,11,12,13,15,16,40,30,35,36,31,34,32,33,37,38,39/E:(3,4)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3d7;s5;d4;s7d10;d6s11;d8;s14;;;;s17;s18;;;s21;s22;s17s18;;;;;s8d16;d15s16;s9s19s20;s21s22s25;s23s24s26;s11s15;s10s16;;s12s27;s13s28s29d37;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;/rC:-2.3833,-2.3674,0;-2.3891,-3.3674,0;4.3256,-.5076,0;-1.5172,-1.8674,0;3.461,-.0051,0;-1.5201,-3.8726,0;5.2018,.99,0;0,1.0051,0;5.1959,-.0152,0;3.4668,1.0001,0;-.6481,-2.3726,0;4.3373,1.5027,0;-.6452,-3.3777,0;;.8674,-.4976,0;1.7348,1.0051,0;7.8022,-.5394,0;6.9237,-2.0356,0;6.9353,-.0305,0;6.0569,-1.5267,0;7.7304,-3.9478,0;9.3643,-3.3648,0;8.0682,-4.8944,0;9.7021,-4.3114,0;7.792,-1.5394,0;9.3917,-6.0227,0;3.4844,3.7577,0;1.3703,-3.3927,0;.3652,-5.1218,0;.8674,1.5126,0;1.7348,0,0;6.0583,-.5215,0;8.3801,-3.1876,0;9.0557,-5.0809,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7323,-4.7598,0;4.3475,3.2527,0;.8678,-4.2572,0;-.8653,-.5012,0;-2.8155,-2.1161,0;-2.8232,-3.6155,0;4.3226,-1.0076,0;-1.5164,-1.3674,0;3.0269,-.2532,0;-1.523,-4.3726,0;5.637,1.2361,0;-.4337,1.2538,0;8.2938,-.6308,0;7.9771,-.071,0;6.5999,-2.4166,0;7.2431,-2.4203,0;7.2603,.3496,0;6.6183,.3561,0;5.5648,-1.4382,0;5.8834,-1.9956,0;7.4121,-3.5621,0;7.2956,-4.1946,0;9.8571,-3.2806,0;9.3665,-2.8648,0;7.5751,-4.9772,0;8.0631,-5.3944,0;10.0225,-4.6952,0;10.1362,-4.0633,0;8.2851,-1.4566,0;8.9208,-6.1908,0;9.8627,-5.8547,0;9.5598,-6.4936,0;3.2319,3.3262,0;3.0529,4.0103,0;3.737,4.1893,0;.9381,-3.1414,0;1.8026,-3.6439,0;1.6216,-2.9604,0;.7975,-5.373,0;-.0671,-4.8705,0;.1139,-5.554,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates DB12267_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12267_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12267_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12267_p0.sdf

Formula	C₂₉H₃₉ClN₇O₂P
MW	584.1
InChIKey	AILRADAXUVEEIR-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	5.1768
PSA	95.67
MR	176.582
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.10578
PM7_Total_Energy_ev	-6424.12715
PM7_Electronic_Energy_ev	-64022.78233
PM7_Dipole_Debye	7.86248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.614
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	580.91
PM7_COSMO_Volue_cubic_ang	690.45
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	7.614
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-3.994
PM7_Electronigativity_ev	3.994
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.2033198895027626
OPENEYE_Name	5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl)P(=O)(C)C
Canonical_SMILES	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)/f/h32-33H
InChI_3D	1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
AuxInfo	1/1/N:26,27,28,29,1,2,4,6,3,5,17,18,19,20,23,24,21,22,7,8,25,9,14,10,11,12,13,15,16,40,30,35,36,31,34,32,33,37,38,39/E:(3,4)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3d7;s5;d4;s7d10;d6s11;d8;s14;;;;s17;s18;;;s21;s22;s17s18;;;;;s8d16;d15s16;s9s19s20;s21s22s25;s23s24s26;s11s15;s10s16;;s12s27;s13s28s29d37;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;/rC:-2.3833,-2.3674,0;-2.3891,-3.3674,0;4.3256,-.5076,0;-1.5172,-1.8674,0;3.461,-.0051,0;-1.5201,-3.8726,0;5.2018,.99,0;0,1.0051,0;5.1959,-.0152,0;3.4668,1.0001,0;-.6481,-2.3726,0;4.3373,1.5027,0;-.6452,-3.3777,0;;.8674,-.4976,0;1.7348,1.0051,0;7.8022,-.5394,0;6.9237,-2.0356,0;6.9353,-.0305,0;6.0569,-1.5267,0;7.7304,-3.9478,0;9.3643,-3.3648,0;8.0682,-4.8944,0;9.7021,-4.3114,0;7.792,-1.5394,0;9.3917,-6.0227,0;3.4844,3.7577,0;1.3703,-3.3927,0;.3652,-5.1218,0;.8674,1.5126,0;1.7348,0,0;6.0583,-.5215,0;8.3801,-3.1876,0;9.0557,-5.0809,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7323,-4.7598,0;4.3475,3.2527,0;.8678,-4.2572,0;-.8653,-.5012,0;-2.8155,-2.1161,0;-2.8232,-3.6155,0;4.3226,-1.0076,0;-1.5164,-1.3674,0;3.0269,-.2532,0;-1.523,-4.3726,0;5.637,1.2361,0;-.4337,1.2538,0;8.2938,-.6308,0;7.9771,-.071,0;6.5999,-2.4166,0;7.2431,-2.4203,0;7.2603,.3496,0;6.6183,.3561,0;5.5648,-1.4382,0;5.8834,-1.9956,0;7.4121,-3.5621,0;7.2956,-4.1946,0;9.8571,-3.2806,0;9.3665,-2.8648,0;7.5751,-4.9772,0;8.0631,-5.3944,0;10.0225,-4.6952,0;10.1362,-4.0633,0;8.2851,-1.4566,0;8.9208,-6.1908,0;9.8627,-5.8547,0;9.5598,-6.4936,0;3.2319,3.3262,0;3.0529,4.0103,0;3.737,4.1893,0;.9381,-3.1414,0;1.8026,-3.6439,0;1.6216,-2.9604,0;.7975,-5.373,0;-.0671,-4.8705,0;.1139,-5.554,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	DB12267_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12267_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12267_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12267_p0.sdf