CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14878_p0 (12085)

Formula C₂₄H₂₂N₄

MW 366.46

InChIKey VCIBGDSRPUOBOG-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.9754

PSA 55.04

MR 118.108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.54656

PM7_Total_Energy_ev -3987.74155

PM7_Electronic_Energy_ev -33360.44944

PM7_Dipole_Debye 3.63213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 393.61

PM7_COSMO_Volue_cubic_ang 448.48

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.8322727244034844

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

SMILES c1ccc2cc(ccc2c1)C3c4ccc(cc4CN(C3)C)c5ccc(nn5)N

Canonical_SMILES CN1Cc2cc(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)/f/h25H2

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)/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:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.005,1.8683,0;-.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;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-3.4844,3.4897,0;-3.912,2.7366,0;

Duplicates DB14878_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p0.sdf

Formula	C₂₄H₂₂N₄
MW	366.46
InChIKey	VCIBGDSRPUOBOG-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.9754
PSA	55.04
MR	118.108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.54656
PM7_Total_Energy_ev	-3987.74155
PM7_Electronic_Energy_ev	-33360.44944
PM7_Dipole_Debye	3.63213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	393.61
PM7_COSMO_Volue_cubic_ang	448.48
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.8322727244034844
OPENEYE_Name	6-[(2~{S},4~{S})-2-methyl-4-(2-naphthyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]pyridazin-3-amine
SMILES	c1ccc2cc(ccc2c1)C3c4ccc(cc4CN(C3)C)c5ccc(nn5)N
Canonical_SMILES	CN1Cc2cc(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)/f/h25H2
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)/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:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.005,1.8683,0;-.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;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-3.4844,3.4897,0;-3.912,2.7366,0;
Duplicates	DB14878_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14878_p0.sdf