CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12134_p0 (9875)

Formula C₂₄H₂₈N₆O₃

MW 448.52

InChIKey PZFAZQUREQIODZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.4159

PSA 94.28

MR 128.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.86894

PM7_Total_Energy_ev -5327.71959

PM7_Electronic_Energy_ev -46198.75314

PM7_Dipole_Debye 3.64898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 455.01

PM7_COSMO_Volue_cubic_ang 525.37

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.0873761682242993

OPENEYE_Name (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)-1-piperidyl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

SMILES c1c2c(cnc1CNC3CCN(CC3)CC4Cn5c6n4c(=O)cnc6ccc5=O)OCCC2

Canonical_SMILES O=c1cnc2c3n1[C@H](CN1CC[C@H](CC1)NCc1ncc4c(c1)CCCO4)Cn3c(=O)cc2

InChI 1/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2

InChI_3D 1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1

AuxInfo 1/0/N:14,13,6,7,15,16,17,18,20,1,23,2,8,24,19,3,21,5,22,9,4,11,12,10,30,25,26,29,27,28,31,32,33/E:(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;s6;d9;s7;s8;s3;s13;;;s15;s16;;s14;s15s16;s19;s5;s22;s2d5;d8s9;s10s11s19;s10s12s22;s17s18s24;s21s23;d11;d12;s4s20;s1;s2;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s30;/rC:-3.6129,10.5398,0;-1.6295,10.8726,0;-3.2659,11.4794,0;-2.274,11.6445,0;-2.9785,9.7663,0;-.8766,-.4979,0;;-3.4805,.0074,0;-1.7434,.0074,0;-1.7412,1.0126,0;.0043,1.0088,0;-3.4805,1.0163,0;-3.9014,12.2516,0;-3.5512,13.1935,0;-1.706,6.037,0;-3.441,6.0523,0;-1.7149,5.0319,0;-3.4498,5.0471,0;-.8543,2.5135,0;-2.5592,13.3587,0;-2.5691,6.5421,0;-2.6044,2.5319,0;-3.3297,8.83,0;-2.5956,3.5319,0;-1.9867,9.9327,0;-2.6098,-.4919,0;-.8673,1.5054,0;-2.6098,1.5258,0;-2.5868,4.5318,0;-3.6808,7.8936,0;.87,1.5094,0;-4.348,1.5138,0;-1.9174,12.5818,0;-4.106,10.457,0;-1.1363,10.9554,0;-.8794,-.9979,0;.4316,-.2524,0;-3.9131,-.2432,0;-4.3324,12.505,0;-4.2261,11.8714,0;-3.5468,13.6935,0;-4.0429,13.2842,0;-1.5318,6.5057,0;-1.2143,5.9464,0;-3.9342,5.9703,0;-3.6069,6.524,0;-1.2219,5.1153,0;-1.5461,4.5612,0;-3.6268,4.5795,0;-3.9412,5.1393,0;-.8486,3.0135,0;-.3543,2.5074,0;-2.1242,13.6051,0;-2.726,13.83,0;-2.2447,6.9226,0;-3.1044,2.5354,0;-3.7978,9.0055,0;-2.8615,8.6544,0;-3.0956,3.5363,0;-2.0956,3.5275,0;-4.1741,7.8116,0;

Duplicates DB12134_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p0.sdf

Formula	C₂₄H₂₈N₆O₃
MW	448.52
InChIKey	PZFAZQUREQIODZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.4159
PSA	94.28
MR	128.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.86894
PM7_Total_Energy_ev	-5327.71959
PM7_Electronic_Energy_ev	-46198.75314
PM7_Dipole_Debye	3.64898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	455.01
PM7_COSMO_Volue_cubic_ang	525.37
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.0873761682242993
OPENEYE_Name	(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)-1-piperidyl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
SMILES	c1c2c(cnc1CNC3CCN(CC3)CC4Cn5c6n4c(=O)cnc6ccc5=O)OCCC2
Canonical_SMILES	O=c1cnc2c3n1[C@H](CN1CC[C@H](CC1)NCc1ncc4c(c1)CCCO4)Cn3c(=O)cc2
InChI	1/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2
InChI_3D	1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
AuxInfo	1/0/N:14,13,6,7,15,16,17,18,20,1,23,2,8,24,19,3,21,5,22,9,4,11,12,10,30,25,26,29,27,28,31,32,33/E:(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;s6;d9;s7;s8;s3;s13;;;s15;s16;;s14;s15s16;s19;s5;s22;s2d5;d8s9;s10s11s19;s10s12s22;s17s18s24;s21s23;d11;d12;s4s20;s1;s2;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s30;/rC:-3.6129,10.5398,0;-1.6295,10.8726,0;-3.2659,11.4794,0;-2.274,11.6445,0;-2.9785,9.7663,0;-.8766,-.4979,0;;-3.4805,.0074,0;-1.7434,.0074,0;-1.7412,1.0126,0;.0043,1.0088,0;-3.4805,1.0163,0;-3.9014,12.2516,0;-3.5512,13.1935,0;-1.706,6.037,0;-3.441,6.0523,0;-1.7149,5.0319,0;-3.4498,5.0471,0;-.8543,2.5135,0;-2.5592,13.3587,0;-2.5691,6.5421,0;-2.6044,2.5319,0;-3.3297,8.83,0;-2.5956,3.5319,0;-1.9867,9.9327,0;-2.6098,-.4919,0;-.8673,1.5054,0;-2.6098,1.5258,0;-2.5868,4.5318,0;-3.6808,7.8936,0;.87,1.5094,0;-4.348,1.5138,0;-1.9174,12.5818,0;-4.106,10.457,0;-1.1363,10.9554,0;-.8794,-.9979,0;.4316,-.2524,0;-3.9131,-.2432,0;-4.3324,12.505,0;-4.2261,11.8714,0;-3.5468,13.6935,0;-4.0429,13.2842,0;-1.5318,6.5057,0;-1.2143,5.9464,0;-3.9342,5.9703,0;-3.6069,6.524,0;-1.2219,5.1153,0;-1.5461,4.5612,0;-3.6268,4.5795,0;-3.9412,5.1393,0;-.8486,3.0135,0;-.3543,2.5074,0;-2.1242,13.6051,0;-2.726,13.83,0;-2.2447,6.9226,0;-3.1044,2.5354,0;-3.7978,9.0055,0;-2.8615,8.6544,0;-3.0956,3.5363,0;-2.0956,3.5275,0;-4.1741,7.8116,0;
Duplicates	DB12134_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12134_p0.sdf