CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14878_p7 (12086)

Formula C₂₄H₂₃N₄

MW 367.47

InChIKey VCIBGDSRPUOBOG-RAKIJESZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.1896

PSA 56.24

MR 119.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 269.8332

PM7_Total_Energy_ev -3995.06284

PM7_Electronic_Energy_ev -33789.79838

PM7_Dipole_Debye 9.54424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.087

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 395.58

PM7_COSMO_Volue_cubic_ang 453.43

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 11.087

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -7.3775

PM7_Electronigativity_ev 7.3775

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 7.336232140450195

OPENEYE_Name 6-[(2~{S},4~{S})-2-methyl-4-(2-naphthyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]pyridazin-3-amine

SMILES c1ccc2cc(ccc2c1)C3c4ccc(cc4C[NH+](C3)C)c5ccc(nn5)N

Canonical_SMILES C[N@@H+]1Cc2cc(ccc2[C@@H](C1)c1ccc2c(c1)cccc2)c1ccc(nn1)N

InChI 1/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/p+1/fC24H23N4/h28H,25H2/q+1

InChI_3D 1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/p+1/t22-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,7,6,8,9,10,11,12,21,22,13,14,16,15,18,17,23,19,20,28,25,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d9;;;d3s5;d4s11s13;s6d12;s7d11;s8;s12d17;s9s15;s10;s18;;s16s17s22;;d19;d20s25;s21s22s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s28;s28;s27;/rC:5.2959,-5.1084,0;4.3044,-5.2767,0;5.6414,-4.1694,0;3.6585,-4.5061,0;5.3518,-2.4578,0;;4.7119,-1.683,0;.8707,-.4993,0;-1.735,.9987,0;-2.6025,1.496,0;3.3693,-2.7971,0;.8707,1.5185,0;5.0051,-3.3958,0;4.0138,-3.5654,0;0,1.0089,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;-2.6112,2.496,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;4.0927,2.6424,0;-.8676,2.5113,0;-1.7437,3.0036,0;3.4848,1.0014,0;-3.4808,2.9897,0;5.6154,-5.4929,0;4.1318,-5.746,0;6.1343,-4.0858,0;3.1655,-4.5898,0;5.8448,-2.3741,0;-.4326,-.2506,0;4.886,-1.2142,0;.8712,-.9993,0;-1.7328,.4987,0;-3.0341,1.2435,0;2.8766,-2.8821,0;.8707,2.0185,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-3.4844,3.4897,0;-3.912,2.7366,0;3.9768,.9121,0;

Duplicates DB14878_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p7.sdf

Formula	C₂₄H₂₃N₄
MW	367.47
InChIKey	VCIBGDSRPUOBOG-RAKIJESZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.1896
PSA	56.24
MR	119.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	269.8332
PM7_Total_Energy_ev	-3995.06284
PM7_Electronic_Energy_ev	-33789.79838
PM7_Dipole_Debye	9.54424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.087
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	395.58
PM7_COSMO_Volue_cubic_ang	453.43
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	11.087
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-7.3775
PM7_Electronigativity_ev	7.3775
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	7.336232140450195
OPENEYE_Name	6-[(2~{S},4~{S})-2-methyl-4-(2-naphthyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]pyridazin-3-amine
SMILES	c1ccc2cc(ccc2c1)C3c4ccc(cc4C[NH+](C3)C)c5ccc(nn5)N
Canonical_SMILES	C[N@@H+]1Cc2cc(ccc2[C@@H](C1)c1ccc2c(c1)cccc2)c1ccc(nn1)N
InChI	1/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/p+1/fC24H23N4/h28H,25H2/q+1
InChI_3D	1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/p+1/t22-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,7,6,8,9,10,11,12,21,22,13,14,16,15,18,17,23,19,20,28,25,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d9;;;d3s5;d4s11s13;s6d12;s7d11;s8;s12d17;s9s15;s10;s18;;s16s17s22;;d19;d20s25;s21s22s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s28;s28;s27;/rC:5.2959,-5.1084,0;4.3044,-5.2767,0;5.6414,-4.1694,0;3.6585,-4.5061,0;5.3518,-2.4578,0;;4.7119,-1.683,0;.8707,-.4993,0;-1.735,.9987,0;-2.6025,1.496,0;3.3693,-2.7971,0;.8707,1.5185,0;5.0051,-3.3958,0;4.0138,-3.5654,0;0,1.0089,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;-2.6112,2.496,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;4.0927,2.6424,0;-.8676,2.5113,0;-1.7437,3.0036,0;3.4848,1.0014,0;-3.4808,2.9897,0;5.6154,-5.4929,0;4.1318,-5.746,0;6.1343,-4.0858,0;3.1655,-4.5898,0;5.8448,-2.3741,0;-.4326,-.2506,0;4.886,-1.2142,0;.8712,-.9993,0;-1.7328,.4987,0;-3.0341,1.2435,0;2.8766,-2.8821,0;.8707,2.0185,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-3.4844,3.4897,0;-3.912,2.7366,0;3.9768,.9121,0;
Duplicates	DB14878_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p7.sdf