CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199702_t1 (2542691)

Formula C₂₁H₃₄N₆O₄

MW 434.54

InChIKey QWTCXRFPZGVVGP-VVKINWOJNA-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 0.27

logP 2.2145

PSA 110.87

MR 127.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.18476

PM7_Total_Energy_ev -5337.40597

PM7_Electronic_Energy_ev -46531.28852

PM7_Dipole_Debye 4.87543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 469.89

PM7_COSMO_Volue_cubic_ang 534.95

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.3295026772328122

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

SMILES c1c([nH]nc1C(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)c1[nH]nc(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/h22,24H

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:d1;s1;s2;;;;s7;;;s9;s10;;s7s13;;;;;;s3s15s16;s17s18s19;s2;d3s22;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;s22;s27;/rC:4.2807,-6.1239,0;3.4152,-6.6278,0;5.0244,-6.7923,0;2.5007,-6.2232,0;.8674,-1.4976,0;.8674,2.5126,0;2.7294,-3.6421,0;3.1344,-4.5563,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.5236,-4.7269,0;1.7334,-3.7476,0;6.5229,-5.4444,0;6.9465,-7.3991,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;6.7347,-6.4217,0;1.7334,4.0126,0;3.6245,-7.6072,0;4.6239,-7.7091,0;2.3938,-5.2289,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.693,-6.8128,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,3.0126,0;4.3319,-5.6266,0;2.6254,-3.153,0;3.205,-3.4881,0;3.5674,-4.3062,0;3.4292,-4.9602,0;-.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;1.3201,-5.1837,0;1.0482,-4.572,0;1.2362,-3.6949,0;6.0343,-5.5503,0;7.0116,-5.3385,0;6.4171,-4.9558,0;7.4352,-7.2932,0;6.4578,-7.505,0;7.0524,-7.8877,0;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;7.2234,-6.3159,0;3.2907,-7.9795,0;2.1664,-1.7476,0;

Duplicates CHEMBL5199702_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t1.sdf

Formula	C₂₁H₃₄N₆O₄
MW	434.54
InChIKey	QWTCXRFPZGVVGP-VVKINWOJNA-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	0.27
logP	2.2145
PSA	110.87
MR	127.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.18476
PM7_Total_Energy_ev	-5337.40597
PM7_Electronic_Energy_ev	-46531.28852
PM7_Dipole_Debye	4.87543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	469.89
PM7_COSMO_Volue_cubic_ang	534.95
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.3295026772328122
OPENEYE_Name	~{tert}-butyl 4-[[(3~{R})-1-(3-isopropyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
SMILES	c1c([nH]nc1C(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)c1[nH]nc(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/h22,24H
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:d1;s1;s2;;;;s7;;;s9;s10;;s7s13;;;;;;s3s15s16;s17s18s19;s2;d3s22;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;s22;s27;/rC:4.2807,-6.1239,0;3.4152,-6.6278,0;5.0244,-6.7923,0;2.5007,-6.2232,0;.8674,-1.4976,0;.8674,2.5126,0;2.7294,-3.6421,0;3.1344,-4.5563,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.5236,-4.7269,0;1.7334,-3.7476,0;6.5229,-5.4444,0;6.9465,-7.3991,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;6.7347,-6.4217,0;1.7334,4.0126,0;3.6245,-7.6072,0;4.6239,-7.7091,0;2.3938,-5.2289,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.693,-6.8128,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,3.0126,0;4.3319,-5.6266,0;2.6254,-3.153,0;3.205,-3.4881,0;3.5674,-4.3062,0;3.4292,-4.9602,0;-.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;1.3201,-5.1837,0;1.0482,-4.572,0;1.2362,-3.6949,0;6.0343,-5.5503,0;7.0116,-5.3385,0;6.4171,-4.9558,0;7.4352,-7.2932,0;6.4578,-7.505,0;7.0524,-7.8877,0;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;7.2234,-6.3159,0;3.2907,-7.9795,0;2.1664,-1.7476,0;
Duplicates	CHEMBL5199702_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t1.sdf