CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192944_t0 (2535392)

Formula C₁₇H₂₇N₅O₂

MW 333.43

InChIKey KLLHJMCCTWKKTC-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.7091

PSA 90.12

MR 95.4006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.02237

PM7_Total_Energy_ev -3974.51726

PM7_Electronic_Energy_ev -31877.15375

PM7_Dipole_Debye 7.46881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 373.08

PM7_COSMO_Volue_cubic_ang 428.36

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 9.502

PM7_Global_Hardness_ev 4.751

PM7_Global_Softness_ev 0.21048200378867607

PM7_Chemical_Potential_ev -4.189

PM7_Electronigativity_ev 4.189

PM7_Back_Donation_Energy_ev -1.18775

PM7_Electrophilicity_ev 1.8467397390023153

OPENEYE_Name 1-cyclopentyl-3-[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea

SMILES c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)NC3CCCC3

Canonical_SMILES O=C(NC1CCCC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C

InChI 1/C17H27N5O2/c1-11(2)14-9-15(21-20-14)16(23)22-8-7-13(10-22)19-17(24)18-12-5-3-4-6-12/h9,11-13H,3-8,10H2,1-2H3,(H,20,21)(H2,18,19,24)/f/h18-20H

InChI_3D 1S/C17H27N5O2/c1-11(2)14-9-15(21-20-14)16(23)22-8-7-13(10-22)19-17(24)18-12-5-3-4-6-12/h9,11-13H,3-8,10H2,1-2H3,(H,20,21)(H2,18,19,24)/t13-/m1/s1

AuxInfo 1/1/N:15,16,6,7,8,9,10,11,1,12,17,13,14,3,2,4,5,21,22,19,18,20,23,24/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;s6;s6;s7;;s10;;s8s9;s10s12;;;s3s15s16;d2;s3s18;s4s11s12;s5s13;s5s14;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s21;s22;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.3971,5.5642,0;2.9615,8.3781,0;2.2898,9.1212,0;2.4644,7.5088,0;1.3738,8.7091,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;1.4859,7.7152,0;-1.3001,3.8518,0;1.2187,-2.0038,0;2.8381,-.8302,0;2.0284,-1.417,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.3092,5.9741,0;.2961,4.5693,0;-2.0006,.591,0;-.414,6.1491,0;-.2944,-.4041,0;3.2951,8.7505,0;3.367,8.0856,0;2.0385,9.5534,0;2.6936,9.4161,0;2.9218,7.3069,0;2.311,7.0329,0;.8854,8.6021,0;1.2169,9.1839,0;-2.333,4.1388,0;-2.7793,3.6398,0;-2.8686,2.7495,0;-2.5335,2.1712,0;-.4599,2.616,0;-.3921,3.282,0;.9859,7.7124,0;-1.4559,4.3269,0;.9253,-1.599,0;1.5121,-2.4087,0;.8138,-2.2972,0;3.1315,-1.2351,0;2.5447,-.4253,0;3.243,-.5368,0;2.3218,-1.8219,0;1.789,1.1056,0;1.7147,5.6817,0;.7016,4.2768,0;

Duplicates CHEMBL5192944_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t0.sdf

Formula	C₁₇H₂₇N₅O₂
MW	333.43
InChIKey	KLLHJMCCTWKKTC-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.7091
PSA	90.12
MR	95.4006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.02237
PM7_Total_Energy_ev	-3974.51726
PM7_Electronic_Energy_ev	-31877.15375
PM7_Dipole_Debye	7.46881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	373.08
PM7_COSMO_Volue_cubic_ang	428.36
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	9.502
PM7_Global_Hardness_ev	4.751
PM7_Global_Softness_ev	0.21048200378867607
PM7_Chemical_Potential_ev	-4.189
PM7_Electronigativity_ev	4.189
PM7_Back_Donation_Energy_ev	-1.18775
PM7_Electrophilicity_ev	1.8467397390023153
OPENEYE_Name	1-cyclopentyl-3-[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea
SMILES	c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)NC3CCCC3
Canonical_SMILES	O=C(NC1CCCC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C
InChI	1/C17H27N5O2/c1-11(2)14-9-15(21-20-14)16(23)22-8-7-13(10-22)19-17(24)18-12-5-3-4-6-12/h9,11-13H,3-8,10H2,1-2H3,(H,20,21)(H2,18,19,24)/f/h18-20H
InChI_3D	1S/C17H27N5O2/c1-11(2)14-9-15(21-20-14)16(23)22-8-7-13(10-22)19-17(24)18-12-5-3-4-6-12/h9,11-13H,3-8,10H2,1-2H3,(H,20,21)(H2,18,19,24)/t13-/m1/s1
AuxInfo	1/1/N:15,16,6,7,8,9,10,11,1,12,17,13,14,3,2,4,5,21,22,19,18,20,23,24/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;s6;s6;s7;;s10;;s8s9;s10s12;;;s3s15s16;d2;s3s18;s4s11s12;s5s13;s5s14;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s19;s21;s22;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.3971,5.5642,0;2.9615,8.3781,0;2.2898,9.1212,0;2.4644,7.5088,0;1.3738,8.7091,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;1.4859,7.7152,0;-1.3001,3.8518,0;1.2187,-2.0038,0;2.8381,-.8302,0;2.0284,-1.417,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.3092,5.9741,0;.2961,4.5693,0;-2.0006,.591,0;-.414,6.1491,0;-.2944,-.4041,0;3.2951,8.7505,0;3.367,8.0856,0;2.0385,9.5534,0;2.6936,9.4161,0;2.9218,7.3069,0;2.311,7.0329,0;.8854,8.6021,0;1.2169,9.1839,0;-2.333,4.1388,0;-2.7793,3.6398,0;-2.8686,2.7495,0;-2.5335,2.1712,0;-.4599,2.616,0;-.3921,3.282,0;.9859,7.7124,0;-1.4559,4.3269,0;.9253,-1.599,0;1.5121,-2.4087,0;.8138,-2.2972,0;3.1315,-1.2351,0;2.5447,-.4253,0;3.243,-.5368,0;2.3218,-1.8219,0;1.789,1.1056,0;1.7147,5.6817,0;.7016,4.2768,0;
Duplicates	CHEMBL5192944_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t0.sdf