CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12899 (10668)

Formula C₂₃H₂₁N₇

MW 395.47

InChIKey ZPJGUEPHFXPAQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.4522

PSA 70.93

MR 122.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.05288

PM7_Total_Energy_ev -4409.13082

PM7_Electronic_Energy_ev -38303.28937

PM7_Dipole_Debye 1.89583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 401.89

PM7_COSMO_Volue_cubic_ang 472.33

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.247379162857516

OPENEYE_Name 6-phenyl-4-(4-pyridyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine

SMILES c1ccc(cc1)c2cc(c(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5

Canonical_SMILES n1ccc(cc1)c1cc(nnc1N1CCN(CC1)c1ncccn1)c1ccccc1

InChI 1/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2

InChI_3D 1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,10,11,12,13,20,21,22,23,9,15,14,16,17,18,19,24,25,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s6;d7;s8;d4s5;s7d8;d9s15;s9s14;s16;;;;s20;s21;s12d13;s10d19;d11s19;d17;d18s27;s18s20s21;s19s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;/rC:10.2085,5.8793,0;10.2127,4.8793,0;9.3432,6.3806,0;9.3429,4.3755,0;8.4733,5.8768,0;;3.4888,4.7493,0;4.3586,6.2506,0;6.7338,4.8743,0;0,1.0051,0;.8674,-.4976,0;2.619,5.2532,0;3.4888,6.7545,0;8.4688,4.8717,0;4.3542,5.2505,0;5.8684,4.3733,0;7.6035,4.3705,0;5.8641,3.3733,0;1.7348,1.0051,0;4.3459,1.5027,0;3.4829,3.0075,0;3.474,1.0026,0;2.611,2.5075,0;2.6146,6.2584,0;.8674,1.5126,0;1.7348,0,0;7.6078,3.3655,0;6.7338,2.8694,0;4.346,2.5027,0;2.6023,1.5026,0;10.6411,6.1299,0;10.6465,4.6305,0;9.3432,6.8806,0;9.3451,3.8755,0;8.0407,6.1275,0;-.4327,-.2506,0;3.4888,4.2493,0;4.7923,6.4993,0;6.7338,5.3743,0;-.4337,1.2538,0;.8674,-.9976,0;2.1864,5.0026,0;3.491,7.2545,0;4.8384,1.589,0;4.516,1.0325,0;3.1629,3.3918,0;3.8061,3.389,0;3.7951,.6193,0;3.153,.6193,0;2.118,2.424,0;2.4422,2.9782,0;

Duplicates DB12899

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12899.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12899.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12899.sdf

Formula	C₂₃H₂₁N₇
MW	395.47
InChIKey	ZPJGUEPHFXPAQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.4522
PSA	70.93
MR	122.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.05288
PM7_Total_Energy_ev	-4409.13082
PM7_Electronic_Energy_ev	-38303.28937
PM7_Dipole_Debye	1.89583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	401.89
PM7_COSMO_Volue_cubic_ang	472.33
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.247379162857516
OPENEYE_Name	6-phenyl-4-(4-pyridyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
SMILES	c1ccc(cc1)c2cc(c(nn2)N3CCN(CC3)c4ncccn4)c5ccncc5
Canonical_SMILES	n1ccc(cc1)c1cc(nnc1N1CCN(CC1)c1ncccn1)c1ccccc1
InChI	1/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
InChI_3D	1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,10,11,12,13,20,21,22,23,9,15,14,16,17,18,19,24,25,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s6;d7;s8;d4s5;s7d8;d9s15;s9s14;s16;;;;s20;s21;s12d13;s10d19;d11s19;d17;d18s27;s18s20s21;s19s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;/rC:10.2085,5.8793,0;10.2127,4.8793,0;9.3432,6.3806,0;9.3429,4.3755,0;8.4733,5.8768,0;;3.4888,4.7493,0;4.3586,6.2506,0;6.7338,4.8743,0;0,1.0051,0;.8674,-.4976,0;2.619,5.2532,0;3.4888,6.7545,0;8.4688,4.8717,0;4.3542,5.2505,0;5.8684,4.3733,0;7.6035,4.3705,0;5.8641,3.3733,0;1.7348,1.0051,0;4.3459,1.5027,0;3.4829,3.0075,0;3.474,1.0026,0;2.611,2.5075,0;2.6146,6.2584,0;.8674,1.5126,0;1.7348,0,0;7.6078,3.3655,0;6.7338,2.8694,0;4.346,2.5027,0;2.6023,1.5026,0;10.6411,6.1299,0;10.6465,4.6305,0;9.3432,6.8806,0;9.3451,3.8755,0;8.0407,6.1275,0;-.4327,-.2506,0;3.4888,4.2493,0;4.7923,6.4993,0;6.7338,5.3743,0;-.4337,1.2538,0;.8674,-.9976,0;2.1864,5.0026,0;3.491,7.2545,0;4.8384,1.589,0;4.516,1.0325,0;3.1629,3.3918,0;3.8061,3.389,0;3.7951,.6193,0;3.153,.6193,0;2.118,2.424,0;2.4422,2.9782,0;
Duplicates	DB12899
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12899.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12899.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12899.sdf