CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12857 (10621)

Formula C₂₅H₃₂N₆O

MW 432.57

InChIKey POERAARDVFVDLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.5467

PSA 78.27

MR 133.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.99028

PM7_Total_Energy_ev -4913.92213

PM7_Electronic_Energy_ev -44601.94514

PM7_Dipole_Debye 4.26754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 465.5

PM7_COSMO_Volue_cubic_ang 546.89

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.5901237533139754

OPENEYE_Name 2-[5-[(1~{S},2~{R},4~{S})-4-(6-benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-piperazin-1-yl]pyrazin-2-yl]propan-2-ol

SMILES c1ccc(cc1)Cc2c(c(c(nn2)N3CCN(C(C3)C)c4cnc(cn4)C(C)(C)O)C)C

Canonical_SMILES C[C@@H]1CN(CCN1c1cnc(cn1)C(O)(C)C)c1nnc(c(c1C)C)Cc1ccccc1

InChI 1/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3

InChI_3D 1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1

AuxInfo 1/0/N:21,19,20,22,23,1,2,3,4,5,15,16,24,6,7,17,18,9,10,8,12,11,13,14,25,26,27,28,29,30,31,32/E:(4,5)(7,8)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;d6;s9;s7;s10;;s15;;s17;s9;s10;s18;;;s8s12;s11s22s23;d7s11;s6d13;d12;d14s28;s14s15s17;s13s16s18;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:10.4232,6.0074,0;10.4275,5.0073,0;9.5579,6.5087,0;9.5576,4.5035,0;8.6881,6.0049,0;0,1.0051,0;1.7348,0,0;8.6835,4.9998,0;6.0832,4.5012,0;5.2178,4.0001,0;;6.9529,3.9974,0;1.7348,1.0051,0;5.2135,3.0002,0;4.3459,1.5027,0;3.474,1.0026,0;3.4829,3.0075,0;2.611,2.5075,0;6.0833,5.5012,0;4.3525,4.5014,0;1.625,2.3405,0;-.3641,-1.3665,0;-1.3665,.3641,0;7.8182,4.4986,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;6.9572,2.9924,0;6.0832,2.4963,0;4.346,2.5027,0;2.6023,1.5026,0;-1.7307,-1.0024,0;10.8559,6.258,0;10.8612,4.7586,0;9.5579,7.0087,0;9.5598,4.0035,0;8.2554,6.2556,0;-.4337,1.2538,0;2.1675,-.2506,0;4.8384,1.589,0;4.516,1.0325,0;3.7951,.6193,0;3.153,.6193,0;3.1629,3.3918,0;3.8061,3.389,0;2.4422,2.9782,0;5.5833,5.5013,0;6.5833,5.5012,0;6.0834,6.0012,0;4.1019,4.0688,0;4.6032,4.9341,0;3.9199,4.7521,0;1.7085,1.8475,0;1.5415,2.8335,0;1.132,2.257,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;8.0688,4.0659,0;7.5676,4.9312,0;-1.73,-1.5024,0;

Duplicates DB12857

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12857.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12857.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12857.sdf

Formula	C₂₅H₃₂N₆O
MW	432.57
InChIKey	POERAARDVFVDLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.5467
PSA	78.27
MR	133.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.99028
PM7_Total_Energy_ev	-4913.92213
PM7_Electronic_Energy_ev	-44601.94514
PM7_Dipole_Debye	4.26754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	465.5
PM7_COSMO_Volue_cubic_ang	546.89
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.5901237533139754
OPENEYE_Name	2-[5-[(1~{S},2~{R},4~{S})-4-(6-benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-piperazin-1-yl]pyrazin-2-yl]propan-2-ol
SMILES	c1ccc(cc1)Cc2c(c(c(nn2)N3CCN(C(C3)C)c4cnc(cn4)C(C)(C)O)C)C
Canonical_SMILES	C[C@@H]1CN(CCN1c1cnc(cn1)C(O)(C)C)c1nnc(c(c1C)C)Cc1ccccc1
InChI	1/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3
InChI_3D	1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1
AuxInfo	1/0/N:21,19,20,22,23,1,2,3,4,5,15,16,24,6,7,17,18,9,10,8,12,11,13,14,25,26,27,28,29,30,31,32/E:(4,5)(7,8)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;d6;s9;s7;s10;;s15;;s17;s9;s10;s18;;;s8s12;s11s22s23;d7s11;s6d13;d12;d14s28;s14s15s17;s13s16s18;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:10.4232,6.0074,0;10.4275,5.0073,0;9.5579,6.5087,0;9.5576,4.5035,0;8.6881,6.0049,0;0,1.0051,0;1.7348,0,0;8.6835,4.9998,0;6.0832,4.5012,0;5.2178,4.0001,0;;6.9529,3.9974,0;1.7348,1.0051,0;5.2135,3.0002,0;4.3459,1.5027,0;3.474,1.0026,0;3.4829,3.0075,0;2.611,2.5075,0;6.0833,5.5012,0;4.3525,4.5014,0;1.625,2.3405,0;-.3641,-1.3665,0;-1.3665,.3641,0;7.8182,4.4986,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;6.9572,2.9924,0;6.0832,2.4963,0;4.346,2.5027,0;2.6023,1.5026,0;-1.7307,-1.0024,0;10.8559,6.258,0;10.8612,4.7586,0;9.5579,7.0087,0;9.5598,4.0035,0;8.2554,6.2556,0;-.4337,1.2538,0;2.1675,-.2506,0;4.8384,1.589,0;4.516,1.0325,0;3.7951,.6193,0;3.153,.6193,0;3.1629,3.3918,0;3.8061,3.389,0;2.4422,2.9782,0;5.5833,5.5013,0;6.5833,5.5012,0;6.0834,6.0012,0;4.1019,4.0688,0;4.6032,4.9341,0;3.9199,4.7521,0;1.7085,1.8475,0;1.5415,2.8335,0;1.132,2.257,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;8.0688,4.0659,0;7.5676,4.9312,0;-1.73,-1.5024,0;
Duplicates	DB12857
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12857.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12857.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12857.sdf