CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11743_p7 (9450)

Formula C₂₄H₃₃ClN₅O₂

MW 459.01

InChIKey GRZXWCHAXNAUHY-YIXRTJMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.0777

PSA 86.17

MR 134.677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.74561

PM7_Total_Energy_ev -5175.55506

PM7_Electronic_Energy_ev -49212.73473

PM7_Dipole_Debye 23.61743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.063

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 455.88

PM7_COSMO_Volue_cubic_ang 567.38

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 11.063

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -7.3085

PM7_Electronigativity_ev 7.3085

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 7.11335360900253

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[4-[(5~{R},7~{R})-7-hydroxy-5-methyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxo-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)C(CC4C)O)C[NH2+]C(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)C[NH2+]C(C)C

InChI 1/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/p+1/fC24H33ClN5O2/h26H/q+1

InChI_3D 1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/p+1/t16-,19-,20-/m1/s1

AuxInfo 1/1/N:20,21,19,1,2,3,4,13,14,15,16,12,22,5,24,17,7,8,23,18,6,9,10,11,32,29,25,26,27,28,31,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;;s13;s14;s6s12;s9s12;s17;;;;s7s11s22;s20s21;d5s9;s5d10;s10s13s14;s11s15s16;s22s24;d11;s18;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s29;s31;s29;/rC:-2.3782,7.1464,0;-1.5107,8.6489,0;-3.2487,7.649,0;-2.3812,9.1515,0;;1.736,1.0058,0;-1.5136,7.6489,0;-3.2546,8.6541,0;1.736,-.0013,0;.868,1.5137,0;.868,6.2739,0;3.2858,.5022,0;1.7354,3.7613,0;.0006,3.7613,0;1.7354,4.7664,0;.0006,4.7664,0;2.6938,1.3168,0;2.6938,-.3126,0;3.5598,1.8168,0;.636,9.872,0;2.368,8.872,0;.502,7.6399,0;.002,6.7739,0;1.502,9.372,0;.868,-.4979,0;0,1.0058,0;.868,3.2637,0;.868,5.2739,0;1.002,8.506,0;1.734,6.7739,0;4.2093,-1.1877,0;-4.1207,9.1541,0;-2.3774,6.6464,0;-1.0773,8.8983,0;-3.681,7.3977,0;-2.3797,9.6515,0;-.4327,-.2506,0;3.6573,.8368,0;3.6574,.1676,0;1.9055,3.2911,0;2.2279,3.8477,0;-.4919,3.8477,0;-.1695,3.2911,0;2.2276,4.6786,0;1.9082,5.2356,0;-.1722,5.2356,0;-.4916,4.6786,0;2.4905,1.7736,0;2.4904,-.7694,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;.886,10.305,0;.386,9.439,0;.2029,10.122,0;2.618,9.305,0;2.118,8.439,0;2.801,8.622,0;.935,7.3899,0;.069,7.8899,0;-.248,6.3409,0;1.752,9.805,0;1.435,8.256,0;4.2093,-1.6877,0;.569,8.756,0;

Duplicates DB11743_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p7.sdf

Formula	C₂₄H₃₃ClN₅O₂
MW	459.01
InChIKey	GRZXWCHAXNAUHY-YIXRTJMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.0777
PSA	86.17
MR	134.677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.74561
PM7_Total_Energy_ev	-5175.55506
PM7_Electronic_Energy_ev	-49212.73473
PM7_Dipole_Debye	23.61743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.063
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	455.88
PM7_COSMO_Volue_cubic_ang	567.38
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	11.063
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-7.3085
PM7_Electronigativity_ev	7.3085
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	7.11335360900253
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[4-[(5~{R},7~{R})-7-hydroxy-5-methyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)C(CC4C)O)C[NH2+]C(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)C[NH2+]C(C)C
InChI	1/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/p+1/fC24H33ClN5O2/h26H/q+1
InChI_3D	1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/p+1/t16-,19-,20-/m1/s1
AuxInfo	1/1/N:20,21,19,1,2,3,4,13,14,15,16,12,22,5,24,17,7,8,23,18,6,9,10,11,32,29,25,26,27,28,31,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;;;s13;s14;s6s12;s9s12;s17;;;;s7s11s22;s20s21;d5s9;s5d10;s10s13s14;s11s15s16;s22s24;d11;s18;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s29;s31;s29;/rC:-2.3782,7.1464,0;-1.5107,8.6489,0;-3.2487,7.649,0;-2.3812,9.1515,0;;1.736,1.0058,0;-1.5136,7.6489,0;-3.2546,8.6541,0;1.736,-.0013,0;.868,1.5137,0;.868,6.2739,0;3.2858,.5022,0;1.7354,3.7613,0;.0006,3.7613,0;1.7354,4.7664,0;.0006,4.7664,0;2.6938,1.3168,0;2.6938,-.3126,0;3.5598,1.8168,0;.636,9.872,0;2.368,8.872,0;.502,7.6399,0;.002,6.7739,0;1.502,9.372,0;.868,-.4979,0;0,1.0058,0;.868,3.2637,0;.868,5.2739,0;1.002,8.506,0;1.734,6.7739,0;4.2093,-1.1877,0;-4.1207,9.1541,0;-2.3774,6.6464,0;-1.0773,8.8983,0;-3.681,7.3977,0;-2.3797,9.6515,0;-.4327,-.2506,0;3.6573,.8368,0;3.6574,.1676,0;1.9055,3.2911,0;2.2279,3.8477,0;-.4919,3.8477,0;-.1695,3.2911,0;2.2276,4.6786,0;1.9082,5.2356,0;-.1722,5.2356,0;-.4916,4.6786,0;2.4905,1.7736,0;2.4904,-.7694,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;.886,10.305,0;.386,9.439,0;.2029,10.122,0;2.618,9.305,0;2.118,8.439,0;2.801,8.622,0;.935,7.3899,0;.069,7.8899,0;-.248,6.3409,0;1.752,9.805,0;1.435,8.256,0;4.2093,-1.6877,0;.569,8.756,0;
Duplicates	DB11743_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p7.sdf