CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199702_t0 (2542690)

Formula C₂₁H₃₄N₆O₄

MW 434.54

InChIKey QWTCXRFPZGVVGP-PDJAEHLQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.2145

PSA 110.87

MR 127.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.80978

PM7_Total_Energy_ev -5337.59596

PM7_Electronic_Energy_ev -46258.40967

PM7_Dipole_Debye 5.35918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.282

PM7_COSMO_Area_square_ang 471.35

PM7_COSMO_Volue_cubic_ang 537.65

PM7_Electron_Affinity_ev -0.282

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.029881716053403

OPENEYE_Name ~{tert}-butyl 4-[[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate

SMILES c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCN(CC3)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CCN(CC1)C(=O)OC(C)(C)C)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C

InChI 1/C21H34N6O4/c1-14(2)16-12-17(24-23-16)18(28)27-7-6-15(13-27)22-19(29)25-8-10-26(11-9-25)20(30)31-21(3,4)5/h12,14-15H,6-11,13H2,1-5H3,(H,22,29)(H,23,24)/f/h22-23H

InChI_3D 1S/C21H34N6O4/c1-14(2)16-12-17(24-23-16)18(28)27-7-6-15(13-27)22-19(29)25-8-10-26(11-9-25)20(30)31-21(3,4)5/h12,14-15H,6-11,13H2,1-5H3,(H,22,29)(H,23,24)/t15-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,7,8,9,10,11,12,1,13,20,14,3,2,4,5,6,21,27,23,22,25,26,24,28,29,30,31/E:(1,2)(3,4,5)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;;s7;;;s9;s10;;s7s13;;;;;;s3s15s16;s17s18s19;d2;s3s22;s4s8s13;s5s9s10;s6s11s12;s5s14;d4;d5;d6;s6s21;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s27;/rC:-1.9045,-6.0324,0;-.9536,-5.7233,0;-1.9018,-7.0339,0;-.6476,-4.7713,0;.8674,-1.4976,0;.8674,2.5126,0;1.9432,-4.7269,0;1.0767,-5.226,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.7374,-3.6421,0;1.7334,-3.7476,0;-3.905,-7.2566,0;-4.1242,-8.6537,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;-3.316,-8.0647,0;1.7334,4.0126,0;-.3606,-6.529,0;-.9492,-7.3431,0;.3299,-4.5603,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.319,-4.0303,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,3.0126,0;-2.3095,-5.7391,0;2.4186,-4.572,0;2.1465,-5.1837,0;1.371,-5.6302,0;.7062,-5.5617,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2618,-3.4879,0;.8414,-3.153,0;2.2306,-3.6949,0;-4.3091,-7.5511,0;-3.501,-6.9621,0;-4.1996,-6.8525,0;-3.8296,-9.0578,0;-4.4187,-8.2497,0;-4.5282,-8.9482,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;-3.0215,-8.4688,0;-.794,-7.8185,0;2.1664,-1.7476,0;

Duplicates CHEMBL5199702_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.sdf

Formula	C₂₁H₃₄N₆O₄
MW	434.54
InChIKey	QWTCXRFPZGVVGP-PDJAEHLQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.2145
PSA	110.87
MR	127.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.80978
PM7_Total_Energy_ev	-5337.59596
PM7_Electronic_Energy_ev	-46258.40967
PM7_Dipole_Debye	5.35918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.282
PM7_COSMO_Area_square_ang	471.35
PM7_COSMO_Volue_cubic_ang	537.65
PM7_Electron_Affinity_ev	-0.282
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.029881716053403
OPENEYE_Name	~{tert}-butyl 4-[[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
SMILES	c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCN(CC3)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)OC(C)(C)C)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C
InChI	1/C21H34N6O4/c1-14(2)16-12-17(24-23-16)18(28)27-7-6-15(13-27)22-19(29)25-8-10-26(11-9-25)20(30)31-21(3,4)5/h12,14-15H,6-11,13H2,1-5H3,(H,22,29)(H,23,24)/f/h22-23H
InChI_3D	1S/C21H34N6O4/c1-14(2)16-12-17(24-23-16)18(28)27-7-6-15(13-27)22-19(29)25-8-10-26(11-9-25)20(30)31-21(3,4)5/h12,14-15H,6-11,13H2,1-5H3,(H,22,29)(H,23,24)/t15-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,7,8,9,10,11,12,1,13,20,14,3,2,4,5,6,21,27,23,22,25,26,24,28,29,30,31/E:(1,2)(3,4,5)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;;s7;;;s9;s10;;s7s13;;;;;;s3s15s16;s17s18s19;d2;s3s22;s4s8s13;s5s9s10;s6s11s12;s5s14;d4;d5;d6;s6s21;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s27;/rC:-1.9045,-6.0324,0;-.9536,-5.7233,0;-1.9018,-7.0339,0;-.6476,-4.7713,0;.8674,-1.4976,0;.8674,2.5126,0;1.9432,-4.7269,0;1.0767,-5.226,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.7374,-3.6421,0;1.7334,-3.7476,0;-3.905,-7.2566,0;-4.1242,-8.6537,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;-3.316,-8.0647,0;1.7334,4.0126,0;-.3606,-6.529,0;-.9492,-7.3431,0;.3299,-4.5603,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.319,-4.0303,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,3.0126,0;-2.3095,-5.7391,0;2.4186,-4.572,0;2.1465,-5.1837,0;1.371,-5.6302,0;.7062,-5.5617,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2618,-3.4879,0;.8414,-3.153,0;2.2306,-3.6949,0;-4.3091,-7.5511,0;-3.501,-6.9621,0;-4.1996,-6.8525,0;-3.8296,-9.0578,0;-4.4187,-8.2497,0;-4.5282,-8.9482,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;-3.0215,-8.4688,0;-.794,-7.8185,0;2.1664,-1.7476,0;
Duplicates	CHEMBL5199702_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.sdf