CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11743_p0 (9449)

Formula C₂₄H₃₂ClN₅O₂

MW 458

InChIKey GRZXWCHAXNAUHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.4948

PSA 81.59

MR 133.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.88823

PM7_Total_Energy_ev -5167.88713

PM7_Electronic_Energy_ev -47559.53899

PM7_Dipole_Debye 8.60905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 470.05

PM7_COSMO_Volue_cubic_ang 563.08

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.751287913868951

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

SMILES c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)C(CC4C)O)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)c1ccc(cc1)Cl)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

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/t16-,19-,20-/m1/s1

AuxInfo 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.3744,9.154,0;1.877,8.2865,0;.877,10.0246,0;2.3796,9.1571,0;;1.736,1.0058,0;.877,8.2894,0;1.8822,10.0305,0;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;-3.0961,8.1399,0;-2.0961,6.4079,0;-.864,7.2739,0;.002,6.7739,0;-2.5961,7.2739,0;.868,-.4979,0;0,1.0058,0;.868,3.2637,0;.868,5.2739,0;-1.7301,7.7739,0;1.734,6.7739,0;4.2093,-1.1877,0;2.3822,10.8965,0;-.1256,9.1533,0;2.1264,7.8532,0;.6258,10.4568,0;2.8796,9.1556,0;-.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;-3.5291,7.8899,0;-2.6631,8.3899,0;-3.3461,8.5729,0;-2.5291,6.1579,0;-1.8461,5.9749,0;-1.6631,6.6579,0;-.614,7.7069,0;-1.114,6.8409,0;-.248,6.3409,0;-3.0291,7.0239,0;-1.7301,8.2739,0;4.2093,-1.6877,0;

Duplicates DB11743_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p0.sdf

Formula	C₂₄H₃₂ClN₅O₂
MW	458
InChIKey	GRZXWCHAXNAUHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.4948
PSA	81.59
MR	133.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.88823
PM7_Total_Energy_ev	-5167.88713
PM7_Electronic_Energy_ev	-47559.53899
PM7_Dipole_Debye	8.60905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	470.05
PM7_COSMO_Volue_cubic_ang	563.08
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.751287913868951
OPENEYE_Name	(2~{S})-2-(4-chlorophenyl)-1-[4-[(5~{R},7~{R})-7-hydroxy-5-methyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(isopropylamino)propan-1-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(CC2)c3c4c(ncn3)C(CC4C)O)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)c1ccc(cc1)Cl)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
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/t16-,19-,20-/m1/s1
AuxInfo	1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.3744,9.154,0;1.877,8.2865,0;.877,10.0246,0;2.3796,9.1571,0;;1.736,1.0058,0;.877,8.2894,0;1.8822,10.0305,0;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;-3.0961,8.1399,0;-2.0961,6.4079,0;-.864,7.2739,0;.002,6.7739,0;-2.5961,7.2739,0;.868,-.4979,0;0,1.0058,0;.868,3.2637,0;.868,5.2739,0;-1.7301,7.7739,0;1.734,6.7739,0;4.2093,-1.1877,0;2.3822,10.8965,0;-.1256,9.1533,0;2.1264,7.8532,0;.6258,10.4568,0;2.8796,9.1556,0;-.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;-3.5291,7.8899,0;-2.6631,8.3899,0;-3.3461,8.5729,0;-2.5291,6.1579,0;-1.8461,5.9749,0;-1.6631,6.6579,0;-.614,7.7069,0;-1.114,6.8409,0;-.248,6.3409,0;-3.0291,7.0239,0;-1.7301,8.2739,0;4.2093,-1.6877,0;
Duplicates	DB11743_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11743_p0.sdf