CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12049_p0_t0 (9781)

Formula C₂₃H₃₂ClN₅O₃

MW 461.99

InChIKey HPBRMCFZIGUGTK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.3539

PSA 102.02

MR 126.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.3573

PM7_Total_Energy_ev -5340.02111

PM7_Electronic_Energy_ev -49958.03632

PM7_Dipole_Debye 8.25978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 458.41

PM7_COSMO_Volue_cubic_ang 568.1

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.2805

PM7_Electronigativity_ev 5.2805

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.4565117453824223

OPENEYE_Name 2-ethylbutyl (3~{S},4~{a}~{S},6~{S},8~{a}~{R})-6-[3-chloro-2-(1~{H}-tetrazol-5-yl)phenoxy]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinoline-3-carboxylate

SMILES c1cc(c(c(c1)Cl)c2nnn[nH]2)OC3CCC4CNC(CC4C3)C(=O)OCC(CC)CC

Canonical_SMILES CCC(COC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)Oc1cccc(c1c1[nH]nnn1)Cl)CC

InChI 1/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/f/h26H

InChI_3D 1S/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,3,2,9,10,12,11,13,22,23,15,16,17,6,14,5,4,7,8,32,28,24,27,25,26,29,31,30/E:(1,2)(3,4)(26,27)(28,29)/F:18,19,20,21,1,3,2,9,10,12,11,13,22,23,15,16,17,6,14,5,4,7,8,32,28,27,24,26,25,29,31,30/E:(1,2)(3,4)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;s9;;;;s8s11;s9s13;s11s12s15;s10s12;;;s18;s19;;s20s21s22;d7;s24;d25;s7s26;s13s14;d8;s5s17;s8s22;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;/rC:-3.2105,-1.2286,0;-2.2252,-1.0573,0;-3.5538,-2.1734,0;-1.9231,-2.766,0;-1.5798,-1.8212,0;-2.9118,-2.9468,0;-1.2777,-3.5298,0;4.4662,.1613,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;7.4135,-2.2424,0;9.0478,.0662,0;7.245,-1.2567,0;8.0621,-.1024,0;6.0907,-.4395,0;7.0764,-.271,0;-.2806,-3.4535,0;.0982,-4.3806,0;-.665,-5.0293,0;-1.5194,-4.5006,0;3.4848,1.0014,0;4.8131,1.0992,0;-.5953,-1.6456,0;5.105,-.6081,0;-3.2534,-3.8867,0;-3.5315,-.8453,0;-2.0544,-.5874,0;-4.0464,-2.259,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;2.923,-.8903,0;2.2806,-.8867,0;1.1923,-.8822,0;.55,-.8829,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;2.174,.7581,0;1.3047,.2511,0;-.4925,.0863,0;6.9207,-2.3266,0;7.9064,-2.1581,0;7.4978,-2.7352,0;9.1321,-.4267,0;8.9635,.559,0;9.5406,.1504,0;7.7378,-1.1724,0;6.7521,-1.3409,0;7.9778,.3904,0;8.1464,-.5953,0;6.0064,.0533,0;6.175,-.9324,0;6.9921,.2219,0;-1.9825,-4.689,0;3.9191,1.2491,0;

Duplicates DB12049_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12049_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12049_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12049_p0_t0.sdf

Formula	C₂₃H₃₂ClN₅O₃
MW	461.99
InChIKey	HPBRMCFZIGUGTK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.3539
PSA	102.02
MR	126.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.3573
PM7_Total_Energy_ev	-5340.02111
PM7_Electronic_Energy_ev	-49958.03632
PM7_Dipole_Debye	8.25978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	458.41
PM7_COSMO_Volue_cubic_ang	568.1
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.2805
PM7_Electronigativity_ev	5.2805
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.4565117453824223
OPENEYE_Name	2-ethylbutyl (3~{S},4~{a}~{S},6~{S},8~{a}~{R})-6-[3-chloro-2-(1~{H}-tetrazol-5-yl)phenoxy]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinoline-3-carboxylate
SMILES	c1cc(c(c(c1)Cl)c2nnn[nH]2)OC3CCC4CNC(CC4C3)C(=O)OCC(CC)CC
Canonical_SMILES	CCC(COC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)Oc1cccc(c1c1[nH]nnn1)Cl)CC
InChI	1/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/f/h26H
InChI_3D	1S/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,3,2,9,10,12,11,13,22,23,15,16,17,6,14,5,4,7,8,32,28,24,27,25,26,29,31,30/E:(1,2)(3,4)(26,27)(28,29)/F:18,19,20,21,1,3,2,9,10,12,11,13,22,23,15,16,17,6,14,5,4,7,8,32,28,27,24,26,25,29,31,30/E:(1,2)(3,4)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;s9;;;;s8s11;s9s13;s11s12s15;s10s12;;;s18;s19;;s20s21s22;d7;s24;d25;s7s26;s13s14;d8;s5s17;s8s22;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;/rC:-3.2105,-1.2286,0;-2.2252,-1.0573,0;-3.5538,-2.1734,0;-1.9231,-2.766,0;-1.5798,-1.8212,0;-2.9118,-2.9468,0;-1.2777,-3.5298,0;4.4662,.1613,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;7.4135,-2.2424,0;9.0478,.0662,0;7.245,-1.2567,0;8.0621,-.1024,0;6.0907,-.4395,0;7.0764,-.271,0;-.2806,-3.4535,0;.0982,-4.3806,0;-.665,-5.0293,0;-1.5194,-4.5006,0;3.4848,1.0014,0;4.8131,1.0992,0;-.5953,-1.6456,0;5.105,-.6081,0;-3.2534,-3.8867,0;-3.5315,-.8453,0;-2.0544,-.5874,0;-4.0464,-2.259,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;2.923,-.8903,0;2.2806,-.8867,0;1.1923,-.8822,0;.55,-.8829,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;2.174,.7581,0;1.3047,.2511,0;-.4925,.0863,0;6.9207,-2.3266,0;7.9064,-2.1581,0;7.4978,-2.7352,0;9.1321,-.4267,0;8.9635,.559,0;9.5406,.1504,0;7.7378,-1.1724,0;6.7521,-1.3409,0;7.9778,.3904,0;8.1464,-.5953,0;6.0064,.0533,0;6.175,-.9324,0;6.9921,.2219,0;-1.9825,-4.689,0;3.9191,1.2491,0;
Duplicates	DB12049_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12049_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12049_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12049_p0_t0.sdf