CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07982_p0 (7495)

Formula C₂₃H₂₉N₇O₂

MW 435.53

InChIKey PVTKDXZNSUHUMO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 2.6898

PSA 99.41

MR 131.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.72999

PM7_Total_Energy_ev -5109.34831

PM7_Electronic_Energy_ev -45325.34831

PM7_Dipole_Debye 4.52211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.86

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 448.43

PM7_COSMO_Volue_cubic_ang 526.73

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 7.86

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -4.2325

PM7_Electronigativity_ev 4.2325

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 2.469201412818746

OPENEYE_Name 2-hydroxy-1-[4-[4-[[4-(3-isopropyl-2-methyl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

SMILES c1cc(ccc1N2CCN(CC2)C(=O)CO)Nc3nccc(n3)c4cnc(n4C(C)C)C

Canonical_SMILES OCC(=O)N1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C

InChI 1/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)/f/h26H

InChI_3D 1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

AuxInfo 1/1/N:20,21,19,3,4,1,2,5,6,15,16,17,18,7,22,23,12,9,8,10,11,14,13,25,24,30,26,28,29,27,32,31/E:(1,2)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;;;;s15;s16;s12;;;s14;s20s21;s7d12;s6d13;d10s13;s11s12s23;s8s15s16;s14s17s18;s9s13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s32;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;0,1.0051,0;.0566,-2.8329,0;2.611,4.513,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,-2.2476,0;1.3673,-3.7881,0;1.7348,1.0051,0;2.6226,8.5232,0;3.4827,6.0081,0;1.7479,6.0131,0;3.4856,7.0132,0;1.7508,7.0182,0;2.3935,-5.2057,0;3.5798,-2.2129,0;2.9392,-3.4737,0;1.758,9.0257,0;2.6291,-2.523,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.8331,0;2.6139,5.513,0;2.6197,7.5232,0;2.6023,1.5026,0;3.49,9.0207,0;.8934,9.5282,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;-.4337,1.2538,0;-.4187,-2.6776,0;3.6515,5.5374,0;3.9754,6.093,0;1.2557,6.1009,0;1.5764,5.5434,0;3.9776,6.924,0;3.6598,7.4818,0;1.5793,7.4879,0;1.2583,6.9318,0;1.9885,-5.4989,0;2.7985,-4.9125,0;2.6867,-5.6107,0;3.4248,-1.7375,0;3.7349,-2.6882,0;4.0552,-2.0578,0;3.4146,-3.3186,0;2.4639,-3.6287,0;3.0943,-3.949,0;2.0092,9.458,0;1.5067,8.5934,0;2.4741,-2.0476,0;3.0346,1.2513,0;.8948,10.0282,0;

Duplicates DB07982_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07982_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07982_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07982_p0.sdf

Formula	C₂₃H₂₉N₇O₂
MW	435.53
InChIKey	PVTKDXZNSUHUMO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	2.6898
PSA	99.41
MR	131.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.72999
PM7_Total_Energy_ev	-5109.34831
PM7_Electronic_Energy_ev	-45325.34831
PM7_Dipole_Debye	4.52211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.86
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	448.43
PM7_COSMO_Volue_cubic_ang	526.73
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	7.86
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-4.2325
PM7_Electronigativity_ev	4.2325
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	2.469201412818746
OPENEYE_Name	2-hydroxy-1-[4-[4-[[4-(3-isopropyl-2-methyl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES	c1cc(ccc1N2CCN(CC2)C(=O)CO)Nc3nccc(n3)c4cnc(n4C(C)C)C
Canonical_SMILES	OCC(=O)N1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
InChI	1/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)/f/h26H
InChI_3D	1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
AuxInfo	1/1/N:20,21,19,3,4,1,2,5,6,15,16,17,18,7,22,23,12,9,8,10,11,14,13,25,24,30,26,28,29,27,32,31/E:(1,2)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;;;;s15;s16;s12;;;s14;s20s21;s7d12;s6d13;d10s13;s11s12s23;s8s15s16;s14s17s18;s9s13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;s32;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;0,1.0051,0;.0566,-2.8329,0;2.611,4.513,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,-2.2476,0;1.3673,-3.7881,0;1.7348,1.0051,0;2.6226,8.5232,0;3.4827,6.0081,0;1.7479,6.0131,0;3.4856,7.0132,0;1.7508,7.0182,0;2.3935,-5.2057,0;3.5798,-2.2129,0;2.9392,-3.4737,0;1.758,9.0257,0;2.6291,-2.523,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.8331,0;2.6139,5.513,0;2.6197,7.5232,0;2.6023,1.5026,0;3.49,9.0207,0;.8934,9.5282,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;-.4337,1.2538,0;-.4187,-2.6776,0;3.6515,5.5374,0;3.9754,6.093,0;1.2557,6.1009,0;1.5764,5.5434,0;3.9776,6.924,0;3.6598,7.4818,0;1.5793,7.4879,0;1.2583,6.9318,0;1.9885,-5.4989,0;2.7985,-4.9125,0;2.6867,-5.6107,0;3.4248,-1.7375,0;3.7349,-2.6882,0;4.0552,-2.0578,0;3.4146,-3.3186,0;2.4639,-3.6287,0;3.0943,-3.949,0;2.0092,9.458,0;1.5067,8.5934,0;2.4741,-2.0476,0;3.0346,1.2513,0;.8948,10.0282,0;
Duplicates	DB07982_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07982_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07982_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07982_p0.sdf