CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15670 (12582)

Formula C₂₄H₂₈N₈O₂

MW 460.54

InChIKey NLFLXLJXEIUQDL-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.75088

PSA 134.06

MR 136.92

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.15016

PM7_Total_Energy_ev -5404.84564

PM7_Electronic_Energy_ev -48745.93715

PM7_Dipole_Debye 2.6966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.812

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 470.91

PM7_COSMO_Volue_cubic_ang 542.67

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 7.812

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 2.948348794822199

OPENEYE_Name 2-[1-[4-[4-(4-hydroxy-1-piperidyl)anilino]-5-oxo-6~{H}-pyrimido[4,5-d]pyridazin-2-yl]-4-piperidyl]acetonitrile

SMILES C(#N)CC1CCN(CC1)c2nc3c(c(n2)Nc4ccc(cc4)N5CCC(CC5)O)c(=O)[nH]nc3

Canonical_SMILES N#CCC1CCN(CC1)c1nc(Nc2ccc(cc2)N2CCC(CC2)O)c2c(n1)cn[nH]c2=O

InChI 1/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)/f/h27,30H

InChI_3D 1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)

AuxInfo 1/1/N:4,5,2,3,24,14,15,16,17,1,18,19,20,21,12,22,8,7,23,9,6,10,13,11,25,28,32,26,27,29,30,31,34,33/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;s4d5;d6;s6;;s9;s6;;;;;s14;s15;s16;s17;s14s15;s16s17;s1s22;t1;s9d11;d10s11;d12;s13s28;s7s20s21;s11s18s19;s8s10;d13;s23;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s29;s32;s34;/rC:-3.5443,-4.0935,0;-1.7421,3.0187,0;-.8746,4.5212,0;-.8716,2.5161,0;-.0041,4.0186,0;1.7358,1.0057,0;-1.7392,4.0187,0;.0019,3.0135,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;2.6012,1.5124,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-4.3492,4.5239,0;-3.4817,6.0264,0;-1.7395,-.005,0;-.8698,-1.5064,0;-3.4786,4.0213,0;-2.6111,5.5238,0;-2.6049,-1.5089,0;-4.3463,5.5239,0;-3.2027,-3.1536,0;-3.8859,-5.0333,0;.8679,-.4978,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;-2.6052,4.5187,0;-.8653,-.5012,0;.8679,2.5135,0;2.5985,2.5124,0;-4.9464,7.1678,0;-2.1755,2.7693,0;-.8753,5.0212,0;-.873,2.0161,0;.4282,4.2699,0;2.6037,-.9989,0;-3.1014,-.5974,0;-2.7814,-.0394,0;-1.4181,-2.3931,0;-2.0612,-2.3931,0;-4.8414,4.6116,0;-4.5206,4.0542,0;-3.1606,6.4098,0;-3.8038,6.4088,0;-2.0621,.3769,0;-1.4201,.3797,0;-.3772,-1.4208,0;-.6991,-1.9763,0;-3.8008,3.6389,0;-3.1588,3.637,0;-2.1184,5.4389,0;-2.4411,5.994,0;-3.0976,-1.4233,0;-4.8388,5.4376,0;-3.6727,-2.9828,0;-2.7328,-3.3244,0;3.9064,1.258,0;1.3009,2.7635,0;-5.4389,7.2541,0;

Duplicates DB15670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15670.sdf

Formula	C₂₄H₂₈N₈O₂
MW	460.54
InChIKey	NLFLXLJXEIUQDL-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.75088
PSA	134.06
MR	136.92
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.15016
PM7_Total_Energy_ev	-5404.84564
PM7_Electronic_Energy_ev	-48745.93715
PM7_Dipole_Debye	2.6966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.812
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	470.91
PM7_COSMO_Volue_cubic_ang	542.67
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	7.812
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	2.948348794822199
OPENEYE_Name	2-[1-[4-[4-(4-hydroxy-1-piperidyl)anilino]-5-oxo-6~{H}-pyrimido[4,5-d]pyridazin-2-yl]-4-piperidyl]acetonitrile
SMILES	C(#N)CC1CCN(CC1)c2nc3c(c(n2)Nc4ccc(cc4)N5CCC(CC5)O)c(=O)[nH]nc3
Canonical_SMILES	N#CCC1CCN(CC1)c1nc(Nc2ccc(cc2)N2CCC(CC2)O)c2c(n1)cn[nH]c2=O
InChI	1/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)/f/h27,30H
InChI_3D	1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)
AuxInfo	1/1/N:4,5,2,3,24,14,15,16,17,1,18,19,20,21,12,22,8,7,23,9,6,10,13,11,25,28,32,26,27,29,30,31,34,33/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;s4d5;d6;s6;;s9;s6;;;;;s14;s15;s16;s17;s14s15;s16s17;s1s22;t1;s9d11;d10s11;d12;s13s28;s7s20s21;s11s18s19;s8s10;d13;s23;s2;s3;s4;s5;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s29;s32;s34;/rC:-3.5443,-4.0935,0;-1.7421,3.0187,0;-.8746,4.5212,0;-.8716,2.5161,0;-.0041,4.0186,0;1.7358,1.0057,0;-1.7392,4.0187,0;.0019,3.0135,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;2.6012,1.5124,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-4.3492,4.5239,0;-3.4817,6.0264,0;-1.7395,-.005,0;-.8698,-1.5064,0;-3.4786,4.0213,0;-2.6111,5.5238,0;-2.6049,-1.5089,0;-4.3463,5.5239,0;-3.2027,-3.1536,0;-3.8859,-5.0333,0;.8679,-.4978,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;-2.6052,4.5187,0;-.8653,-.5012,0;.8679,2.5135,0;2.5985,2.5124,0;-4.9464,7.1678,0;-2.1755,2.7693,0;-.8753,5.0212,0;-.873,2.0161,0;.4282,4.2699,0;2.6037,-.9989,0;-3.1014,-.5974,0;-2.7814,-.0394,0;-1.4181,-2.3931,0;-2.0612,-2.3931,0;-4.8414,4.6116,0;-4.5206,4.0542,0;-3.1606,6.4098,0;-3.8038,6.4088,0;-2.0621,.3769,0;-1.4201,.3797,0;-.3772,-1.4208,0;-.6991,-1.9763,0;-3.8008,3.6389,0;-3.1588,3.637,0;-2.1184,5.4389,0;-2.4411,5.994,0;-3.0976,-1.4233,0;-4.8388,5.4376,0;-3.6727,-2.9828,0;-2.7328,-3.3244,0;3.9064,1.258,0;1.3009,2.7635,0;-5.4389,7.2541,0;
Duplicates	DB15670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15670.sdf