CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07917_p0_t0 (7422)

Formula C₂₂H₂₇N₅O

MW 377.49

InChIKey TZQGXAHOROZEKN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.3408

PSA 66.93

MR 112.356

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.53603

PM7_Total_Energy_ev -4290.79393

PM7_Electronic_Energy_ev -37305.12519

PM7_Dipole_Debye 8.45608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 401.42

PM7_COSMO_Volue_cubic_ang 479.89

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 9.437

PM7_Global_Hardness_ev 4.7185

PM7_Global_Softness_ev 0.2119317579739324

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.179625

PM7_Electrophilicity_ev 2.413558996503126

OPENEYE_Name 4-benzhydryloxy-1-[3-(1~{H}-tetrazol-5-yl)propyl]piperidine

SMILES c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCc4nnn[nH]4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1

InChI 1/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)/f/h23H

InChI_3D 1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,20,7,8,9,10,19,14,15,21,16,17,11,12,18,13,22,23,26,24,25,27,28/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(16,17)(18,19)(23,24)(25,26)/F:1,2,3,4,5,6,20,7,8,9,10,19,14,15,21,16,17,11,12,18,13,22,26,23,25,24,27,28/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(16,17)(18,19)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;s13;s19;s20;s11s12;d13;s23;d24;s13s25;s16s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.8892,-3.45,0;.424,-3.2319,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;1.7656,-2.1083,0;.8109,6.5957,0;.5018,7.5483,0;-.4999,7.5511,0;-.8112,6.5959,0;0,2.0104,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.149,-1.7873,0;-1.2866,6.4409,0;

Duplicates DB07917_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07917_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07917_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07917_p0_t0.sdf

Formula	C₂₂H₂₇N₅O
MW	377.49
InChIKey	TZQGXAHOROZEKN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.3408
PSA	66.93
MR	112.356
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.53603
PM7_Total_Energy_ev	-4290.79393
PM7_Electronic_Energy_ev	-37305.12519
PM7_Dipole_Debye	8.45608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	401.42
PM7_COSMO_Volue_cubic_ang	479.89
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	9.437
PM7_Global_Hardness_ev	4.7185
PM7_Global_Softness_ev	0.2119317579739324
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.179625
PM7_Electrophilicity_ev	2.413558996503126
OPENEYE_Name	4-benzhydryloxy-1-[3-(1~{H}-tetrazol-5-yl)propyl]piperidine
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCc4nnn[nH]4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1
InChI	1/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)/f/h23H
InChI_3D	1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,20,7,8,9,10,19,14,15,21,16,17,11,12,18,13,22,23,26,24,25,27,28/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(16,17)(18,19)(23,24)(25,26)/F:1,2,3,4,5,6,20,7,8,9,10,19,14,15,21,16,17,11,12,18,13,22,26,23,25,24,27,28/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(16,17)(18,19)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;s13;s19;s20;s11s12;d13;s23;d24;s13s25;s16s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.8892,-3.45,0;.424,-3.2319,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;1.7656,-2.1083,0;.8109,6.5957,0;.5018,7.5483,0;-.4999,7.5511,0;-.8112,6.5959,0;0,2.0104,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.149,-1.7873,0;-1.2866,6.4409,0;
Duplicates	DB07917_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07917_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07917_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07917_p0_t0.sdf