CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08597_p7 (8214)

Formula C₂₄H₂₆N₅O

MW 400.5

InChIKey XHBVYDAKJHETMP-AMLWZKKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.4751

PSA 56.75

MR 122.648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.59451

PM7_Total_Energy_ev -4516.1714

PM7_Electronic_Energy_ev -36773.57881

PM7_Dipole_Debye 40.07

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.524

PM7_LUMO_Energy_ev -4.127

PM7_COSMO_Area_square_ang 437.6

PM7_COSMO_Volue_cubic_ang 486.74

PM7_Electron_Affinity_ev 4.127

PM7_Ionization_Energy_ev 10.524

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -7.3255

PM7_Electronigativity_ev 7.3255

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 8.388768211661716

OPENEYE_Name 6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine

SMILES c1cc(ccc1c2cn3c(c(cn3)c4ccncc4)nc2)OCC[NH+]5CCCCC5

Canonical_SMILES C1CC[NH+](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/p+1/fC24H26N5O/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-8.7012,1.4637,0;-8.0614,2.2322,0;-8.3611,.5233,0;-7.0713,2.0586,0;-7.371,.3497,0;-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;-6.7211,1.1164,0;-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;-9.1343,1.2137,0;-9.0234,1.8461,0;-8.4951,2.481,0;-7.8913,2.7024,0;-8.3611,.0233,0;-8.8535,.4369,0;-7.0727,2.5586,0;-6.5793,2.1478,0;-6.9387,.0984,0;-7.5424,-.12,0;-4.9568,1.5636,0;-5.4593,2.4281,0;-4.5948,2.9306,0;-4.0922,2.0661,0;-6.4001,.7331,0;

Duplicates DB08597_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p7.sdf

Formula	C₂₄H₂₆N₅O
MW	400.5
InChIKey	XHBVYDAKJHETMP-AMLWZKKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.4751
PSA	56.75
MR	122.648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.59451
PM7_Total_Energy_ev	-4516.1714
PM7_Electronic_Energy_ev	-36773.57881
PM7_Dipole_Debye	40.07
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.524
PM7_LUMO_Energy_ev	-4.127
PM7_COSMO_Area_square_ang	437.6
PM7_COSMO_Volue_cubic_ang	486.74
PM7_Electron_Affinity_ev	4.127
PM7_Ionization_Energy_ev	10.524
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-7.3255
PM7_Electronigativity_ev	7.3255
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	8.388768211661716
OPENEYE_Name	6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-3-(4-pyridyl)pyrazolo[1,5-a]pyrimidine
SMILES	c1cc(ccc1c2cn3c(c(cn3)c4ccncc4)nc2)OCC[NH+]5CCCCC5
Canonical_SMILES	C1CC[NH+](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/p+1/fC24H26N5O/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-8.7012,1.4637,0;-8.0614,2.2322,0;-8.3611,.5233,0;-7.0713,2.0586,0;-7.371,.3497,0;-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;-6.7211,1.1164,0;-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;-9.1343,1.2137,0;-9.0234,1.8461,0;-8.4951,2.481,0;-7.8913,2.7024,0;-8.3611,.0233,0;-8.8535,.4369,0;-7.0727,2.5586,0;-6.5793,2.1478,0;-6.9387,.0984,0;-7.5424,-.12,0;-4.9568,1.5636,0;-5.4593,2.4281,0;-4.5948,2.9306,0;-4.0922,2.0661,0;-6.4001,.7331,0;
Duplicates	DB08597_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08597_p7.sdf