CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15170 (12282)

Formula C₂₅H₂₇N₅O₂

MW 429.52

InChIKey QUIWHXQETADMGN-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.9467

PSA 93.37

MR 130.573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.4235

PM7_Total_Energy_ev -4955.87845

PM7_Electronic_Energy_ev -44181.57935

PM7_Dipole_Debye 4.14799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 447.42

PM7_COSMO_Volue_cubic_ang 538.26

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.444359878229202

OPENEYE_Name 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c(ncnc3NCC4CCN(CC4)C(=O)C=C)N

Canonical_SMILES C=CC(=O)N1CCC(CC1)CNc1ncnc(c1c1ccc(cc1)Oc1ccccc1)N

InChI 1/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)/f/h27H,26H2

InChI_3D 1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)

AuxInfo 1/1/N:17,18,1,2,3,6,7,4,5,8,9,20,21,22,23,25,10,24,11,13,14,19,12,15,16,29,30,26,27,28,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s11;d6s7;s8d9;d12;s12;;d17;s18;;;s20;s21;s20s21;s24;d10s15;s10d16;s19s22s23;s15;s16s25;d19;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s29;s29;s30;/rC:-7.3785,-.5102,0;-6.5146,-.0065,0;-7.3801,-1.5102,0;-1.51,-1.8771,0;-2.3796,-.3758,0;-5.6434,-.5079,0;-6.5088,-2.0116,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7348,1.0051,0;-1.5143,-.8771,0;;-5.6361,-1.513,0;-3.254,-1.8847,0;0,1.0051,0;.8674,-.4976,0;5.6092,-6.8125,0;5.2663,-5.8731,0;4.2813,-5.7005,0;4.2345,-3.0424,0;2.6047,-3.6374,0;4.5792,-3.9867,0;2.9494,-4.5817,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;3.9384,-4.7611,0;-.8675,1.5026,0;.8674,-1.4976,0;3.6393,-6.4671,0;-4.1193,-2.3859,0;-7.8119,-.2608,0;-6.516,.4935,0;-7.8131,-1.7602,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-5.2115,-.256,0;-6.5096,-2.5116,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1685,1.2538,0;6.1017,-6.8989,0;5.2882,-7.1958,0;5.5873,-5.4898,0;4.233,-2.5424,0;4.7267,-2.9547,0;2.1717,-3.8874,0;2.2837,-3.2541,0;5.0115,-3.7354,0;4.9025,-4.3681,0;2.9479,-5.0817,0;2.4569,-4.668,0;3.4191,-2.4024,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;

Duplicates DB15170

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15170.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15170.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15170.sdf

Formula	C₂₅H₂₇N₅O₂
MW	429.52
InChIKey	QUIWHXQETADMGN-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.9467
PSA	93.37
MR	130.573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.4235
PM7_Total_Energy_ev	-4955.87845
PM7_Electronic_Energy_ev	-44181.57935
PM7_Dipole_Debye	4.14799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	447.42
PM7_COSMO_Volue_cubic_ang	538.26
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.444359878229202
OPENEYE_Name	1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c(ncnc3NCC4CCN(CC4)C(=O)C=C)N
Canonical_SMILES	C=CC(=O)N1CCC(CC1)CNc1ncnc(c1c1ccc(cc1)Oc1ccccc1)N
InChI	1/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)/f/h27H,26H2
InChI_3D	1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
AuxInfo	1/1/N:17,18,1,2,3,6,7,4,5,8,9,20,21,22,23,25,10,24,11,13,14,19,12,15,16,29,30,26,27,28,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s11;d6s7;s8d9;d12;s12;;d17;s18;;;s20;s21;s20s21;s24;d10s15;s10d16;s19s22s23;s15;s16s25;d19;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s29;s29;s30;/rC:-7.3785,-.5102,0;-6.5146,-.0065,0;-7.3801,-1.5102,0;-1.51,-1.8771,0;-2.3796,-.3758,0;-5.6434,-.5079,0;-6.5088,-2.0116,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7348,1.0051,0;-1.5143,-.8771,0;;-5.6361,-1.513,0;-3.254,-1.8847,0;0,1.0051,0;.8674,-.4976,0;5.6092,-6.8125,0;5.2663,-5.8731,0;4.2813,-5.7005,0;4.2345,-3.0424,0;2.6047,-3.6374,0;4.5792,-3.9867,0;2.9494,-4.5817,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;3.9384,-4.7611,0;-.8675,1.5026,0;.8674,-1.4976,0;3.6393,-6.4671,0;-4.1193,-2.3859,0;-7.8119,-.2608,0;-6.516,.4935,0;-7.8131,-1.7602,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-5.2115,-.256,0;-6.5096,-2.5116,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1685,1.2538,0;6.1017,-6.8989,0;5.2882,-7.1958,0;5.5873,-5.4898,0;4.233,-2.5424,0;4.7267,-2.9547,0;2.1717,-3.8874,0;2.2837,-3.2541,0;5.0115,-3.7354,0;4.9025,-4.3681,0;2.9479,-5.0817,0;2.4569,-4.668,0;3.4191,-2.4024,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;.4344,-1.7476,0;
Duplicates	DB15170
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15170.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15170.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15170.sdf