CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192944_t1 (2535393)

Formula C₁₇H₂₇N₅O₂

MW 333.43

InChIKey KLLHJMCCTWKKTC-SMPXVDCQNA-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 1.2

logP 2.7091

PSA 90.12

MR 95.4006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.18277

PM7_Total_Energy_ev -3974.62038

PM7_Electronic_Energy_ev -31764.34818

PM7_Dipole_Debye 7.53065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 377.36

PM7_COSMO_Volue_cubic_ang 417.04

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.353422916891819

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

SMILES c1c([nH]nc1C(C)C)C(=O)N2CCC(C2)NC(=O)NC3CCCC3

Canonical_SMILES O=C(NC1CCCC1)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h18-19,21H

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:d1;s1;s2;;;s6;s6;s7;;s10;;s8s9;s10s12;;;s3s15s16;s2;d3s18;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;s18;s21;s22;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;5.6921,-2.9119,0;8.2179,-5.7605,0;9.0281,-5.1715,0;7.4063,-5.174,0;8.7156,-4.2169,0;4.0645,-.0466,0;3.0859,.1584,0;3.2557,-1.4525,0;7.7154,-4.2229,0;4.1696,-1.0426,0;-1.5663,.3092,0;-.9491,2.2116,0;-1.2577,1.2604,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;6.0029,-3.8624,0;4.7135,-2.7059,0;1.1805,-1.7228,0;6.3598,-2.1675,0;-.2944,-.4041,0;8.5529,-6.1317,0;7.884,-6.1327,0;9.4846,-4.9675,0;9.2785,-5.6043,0;7.157,-5.6074,0;6.9494,-4.971,0;8.661,-3.7199,0;9.2043,-4.1113,0;4.5645,-.046,0;4.1158,.4507,0;3.2399,.6341,0;2.6293,.3623,0;2.8516,-1.7469,0;3.5066,-1.885,0;7.7657,-3.7255,0;4.6585,-.9381,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-1.7333,1.4147,0;1.789,1.1056,0;5.6691,-4.2346,0;4.3797,-3.0781,0;

Duplicates CHEMBL5192944_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t1.sdf

Formula	C₁₇H₂₇N₅O₂
MW	333.43
InChIKey	KLLHJMCCTWKKTC-SMPXVDCQNA-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	1.2
logP	2.7091
PSA	90.12
MR	95.4006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.18277
PM7_Total_Energy_ev	-3974.62038
PM7_Electronic_Energy_ev	-31764.34818
PM7_Dipole_Debye	7.53065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	377.36
PM7_COSMO_Volue_cubic_ang	417.04
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.353422916891819
OPENEYE_Name	1-cyclopentyl-3-[(3~{R})-1-(3-isopropyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]urea
SMILES	c1c([nH]nc1C(C)C)C(=O)N2CCC(C2)NC(=O)NC3CCCC3
Canonical_SMILES	O=C(NC1CCCC1)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h18-19,21H
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:d1;s1;s2;;;s6;s6;s7;;s10;;s8s9;s10s12;;;s3s15s16;s2;d3s18;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;s18;s21;s22;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;5.6921,-2.9119,0;8.2179,-5.7605,0;9.0281,-5.1715,0;7.4063,-5.174,0;8.7156,-4.2169,0;4.0645,-.0466,0;3.0859,.1584,0;3.2557,-1.4525,0;7.7154,-4.2229,0;4.1696,-1.0426,0;-1.5663,.3092,0;-.9491,2.2116,0;-1.2577,1.2604,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;6.0029,-3.8624,0;4.7135,-2.7059,0;1.1805,-1.7228,0;6.3598,-2.1675,0;-.2944,-.4041,0;8.5529,-6.1317,0;7.884,-6.1327,0;9.4846,-4.9675,0;9.2785,-5.6043,0;7.157,-5.6074,0;6.9494,-4.971,0;8.661,-3.7199,0;9.2043,-4.1113,0;4.5645,-.046,0;4.1158,.4507,0;3.2399,.6341,0;2.6293,.3623,0;2.8516,-1.7469,0;3.5066,-1.885,0;7.7657,-3.7255,0;4.6585,-.9381,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-1.7333,1.4147,0;1.789,1.1056,0;5.6691,-4.2346,0;4.3797,-3.0781,0;
Duplicates	CHEMBL5192944_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192944_t1.sdf