CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01988_p7 (2238)

Formula C₃₀H₂₈N₅

MW 458.58

InChIKey WFSFNKVFXLIZIY-BIBNEIMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.9877

PSA 58.52

MR 149.82

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 314.59102

PM7_Total_Energy_ev -4984.7308

PM7_Electronic_Energy_ev -47776.71817

PM7_Dipole_Debye 23.45267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 467.96

PM7_COSMO_Volue_cubic_ang 563.47

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -7.048

PM7_Electronigativity_ev 7.048

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 7.565382881510813

OPENEYE_Name 6-[(1~{S},3~{S})-3-benzylpiperazin-4-ium-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine

SMILES c1ccc(cc1)CC2CN(CC[NH2+]2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6

Canonical_SMILES n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CC[NH2+][C@H](C1)Cc1ccccc1

InChI 1/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/p+1/fC30H28N5/h32H/q+1

InChI_3D 1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/p+1/t27-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9,12,13,16,17,26,27,30,14,15,28,23,18,21,19,20,29,22,25,24,31,34,33,32,35/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;;;;d12;s13;d6s8;d7s14s18;s9d14;s12d13;d15s21;d10s11;s20s22;s15;;s26;;s28;s23s29;s16d17;d24;d25s32;s26s29;s25s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s30;s30;s34;s34;/rC:5.6633,-8.1498,0;-5.8541,.3913,0;-5.8552,-.6144,0;4.6788,-8.3254,0;6.009,-7.2115,0;-4.9857,.8881,0;-4.9879,-1.1232,0;-3.2498,.8873,0;-2.3793,.3852,0;4.0334,-7.5548,0;5.3636,-6.4408,0;-.8675,.4975,0;.8675,.4975,0;-3.2546,-1.124,0;.8674,-1.4976,0;-.8675,1.5027,0;.8675,1.5027,0;-4.117,.3893,0;-4.1194,-.6164,0;-2.3817,-.6205,0;;0,-1,0;4.3725,-6.6085,0;-.8674,-1.4976,0;.8674,-2.5027,0;3.4699,-2.9953,0;2.598,-2.4953,0;1.735,-4.0002,0;2.6069,-4.5002,0;3.7305,-5.8419,0;0,2.0104,0;-.8674,-2.5027,0;0,-3.0102,0;3.4786,-4.0003,0;1.7349,-3.0002,0;5.9843,-8.5332,0;-6.2865,.6424,0;-6.2892,-.8627,0;4.508,-8.7953,0;6.5016,-7.1258,0;-4.9853,1.3881,0;-4.9885,-1.6232,0;-3.2493,1.3873,0;-1.9461,.6348,0;3.5412,-7.6426,0;5.5364,-5.9716,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2565,-1.624,0;1.3001,-1.247,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6387,-2.5247,0;3.9629,-3.0788,0;2.2748,-2.1138,0;2.918,-2.1111,0;1.5649,-4.4704,0;1.2425,-3.9139,0;2.2859,-4.8836,0;3.3471,-6.1629,0;4.1138,-5.5209,0;3.9706,-3.9111,0;3.6501,-4.4699,0;

Duplicates DB01988_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01988_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01988_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01988_p7.sdf

Formula	C₃₀H₂₈N₅
MW	458.58
InChIKey	WFSFNKVFXLIZIY-BIBNEIMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.9877
PSA	58.52
MR	149.82
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	314.59102
PM7_Total_Energy_ev	-4984.7308
PM7_Electronic_Energy_ev	-47776.71817
PM7_Dipole_Debye	23.45267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	467.96
PM7_COSMO_Volue_cubic_ang	563.47
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-7.048
PM7_Electronigativity_ev	7.048
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	7.565382881510813
OPENEYE_Name	6-[(1~{S},3~{S})-3-benzylpiperazin-4-ium-1-yl]-3-(2-naphthyl)-4-(4-pyridyl)pyridazine
SMILES	c1ccc(cc1)CC2CN(CC[NH2+]2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6
Canonical_SMILES	n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CC[NH2+][C@H](C1)Cc1ccccc1
InChI	1/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/p+1/fC30H28N5/h32H/q+1
InChI_3D	1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/p+1/t27-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9,12,13,16,17,26,27,30,14,15,28,23,18,21,19,20,29,22,25,24,31,34,33,32,35/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;;;;d12;s13;d6s8;d7s14s18;s9d14;s12d13;d15s21;d10s11;s20s22;s15;;s26;;s28;s23s29;s16d17;d24;d25s32;s26s29;s25s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s30;s30;s34;s34;/rC:5.6633,-8.1498,0;-5.8541,.3913,0;-5.8552,-.6144,0;4.6788,-8.3254,0;6.009,-7.2115,0;-4.9857,.8881,0;-4.9879,-1.1232,0;-3.2498,.8873,0;-2.3793,.3852,0;4.0334,-7.5548,0;5.3636,-6.4408,0;-.8675,.4975,0;.8675,.4975,0;-3.2546,-1.124,0;.8674,-1.4976,0;-.8675,1.5027,0;.8675,1.5027,0;-4.117,.3893,0;-4.1194,-.6164,0;-2.3817,-.6205,0;;0,-1,0;4.3725,-6.6085,0;-.8674,-1.4976,0;.8674,-2.5027,0;3.4699,-2.9953,0;2.598,-2.4953,0;1.735,-4.0002,0;2.6069,-4.5002,0;3.7305,-5.8419,0;0,2.0104,0;-.8674,-2.5027,0;0,-3.0102,0;3.4786,-4.0003,0;1.7349,-3.0002,0;5.9843,-8.5332,0;-6.2865,.6424,0;-6.2892,-.8627,0;4.508,-8.7953,0;6.5016,-7.1258,0;-4.9853,1.3881,0;-4.9885,-1.6232,0;-3.2493,1.3873,0;-1.9461,.6348,0;3.5412,-7.6426,0;5.5364,-5.9716,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2565,-1.624,0;1.3001,-1.247,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6387,-2.5247,0;3.9629,-3.0788,0;2.2748,-2.1138,0;2.918,-2.1111,0;1.5649,-4.4704,0;1.2425,-3.9139,0;2.2859,-4.8836,0;3.3471,-6.1629,0;4.1138,-5.5209,0;3.9706,-3.9111,0;3.6501,-4.4699,0;
Duplicates	DB01988_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01988_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01988_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01988_p7.sdf