CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08597_p0 (8213)

Formula C₂₄H₂₅N₅O

MW 399.49

InChIKey XHBVYDAKJHETMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.2609

PSA 55.55

MR 121.685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.6439

PM7_Total_Energy_ev -4509.09246

PM7_Electronic_Energy_ev -36369.09493

PM7_Dipole_Debye 8.40732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 435.55

PM7_COSMO_Volue_cubic_ang 483.17

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.143844994382724

OPENEYE_Name 6-[4-[2-(1-piperidyl)ethoxy]phenyl]-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine

SMILES c1cc(ccc1c2cn3c(c(cn3)c4ccncc4)nc2)OCCN5CCCCC5

Canonical_SMILES C1CCN(CC1)CCOc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1

InChI 1/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2

InChI_3D 1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2

AuxInfo 1/0/N:18,19,20,1,2,3,4,5,6,7,8,21,22,23,24,16,9,15,12,10,17,13,11,14,25,27,26,29,28,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s5d6;s9s10;s1d2;s3d4;d11;;;s12d15s16;;s18;s18;s19;s20;;s23;s7d8;d9;s14d16;s14s15s26;s21s22s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-7.8108,.4831,0;-7.8166,1.4831,0;-6.9447,-.0169,0;-6.9475,1.9882,0;-6.0756,.4882,0;-5.2081,1.9958,0;-4.3435,2.4984,0;3.6239,-3.1757,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-6.0726,1.4933,0;-3.4789,3.0009,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;-7.9809,.0129,0;-8.3035,.568,0;-8.3085,1.3939,0;-7.9894,1.9523,0;-6.6226,-.3993,0;-7.2657,-.4003,0;-7.2708,2.3697,0;-6.6287,2.3734,0;-5.5831,.5745,0;-5.9042,.0185,0;-4.9568,1.5636,0;-5.4593,2.4281,0;-4.5948,2.9306,0;-4.0922,2.0661,0;

Duplicates DB08597_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p0.sdf

Formula	C₂₄H₂₅N₅O
MW	399.49
InChIKey	XHBVYDAKJHETMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.2609
PSA	55.55
MR	121.685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.6439
PM7_Total_Energy_ev	-4509.09246
PM7_Electronic_Energy_ev	-36369.09493
PM7_Dipole_Debye	8.40732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	435.55
PM7_COSMO_Volue_cubic_ang	483.17
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.143844994382724
OPENEYE_Name	6-[4-[2-(1-piperidyl)ethoxy]phenyl]-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine
SMILES	c1cc(ccc1c2cn3c(c(cn3)c4ccncc4)nc2)OCCN5CCCCC5
Canonical_SMILES	C1CCN(CC1)CCOc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1
InChI	1/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChI_3D	1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
AuxInfo	1/0/N:18,19,20,1,2,3,4,5,6,7,8,21,22,23,24,16,9,15,12,10,17,13,11,14,25,27,26,29,28,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s5d6;s9s10;s1d2;s3d4;d11;;;s12d15s16;;s18;s18;s19;s20;;s23;s7d8;d9;s14d16;s14s15s26;s21s22s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-7.8108,.4831,0;-7.8166,1.4831,0;-6.9447,-.0169,0;-6.9475,1.9882,0;-6.0756,.4882,0;-5.2081,1.9958,0;-4.3435,2.4984,0;3.6239,-3.1757,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-6.0726,1.4933,0;-3.4789,3.0009,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;-7.9809,.0129,0;-8.3035,.568,0;-8.3085,1.3939,0;-7.9894,1.9523,0;-6.6226,-.3993,0;-7.2657,-.4003,0;-7.2708,2.3697,0;-6.6287,2.3734,0;-5.5831,.5745,0;-5.9042,.0185,0;-4.9568,1.5636,0;-5.4593,2.4281,0;-4.5948,2.9306,0;-4.0922,2.0661,0;
Duplicates	DB08597_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p0.sdf