CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185041_t0 (2526800)

Formula C₁₉H₂₃N₅O₂

MW 353.42

InChIKey XURPZCBWXJMJGU-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.4238

PSA 81.33

MR 101.544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.93189

PM7_Total_Energy_ev -4164.03271

PM7_Electronic_Energy_ev -33250.04002

PM7_Dipole_Debye 7.52598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 385.6

PM7_COSMO_Volue_cubic_ang 432.3

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.6322378048780486

OPENEYE_Name 1-cyclopropyl-1-methyl-3-[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea

SMILES c1ccc(cc1)c2cc(n[nH]2)C(=O)N3CCC(C3)NC(=O)N(C4CC4)C

Canonical_SMILES O=C(N(C1CC1)C)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)c1ccccc1

InChI 1/C19H23N5O2/c1-23(15-7-8-15)19(26)20-14-9-10-24(12-14)18(25)17-11-16(21-22-17)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10,12H2,1H3,(H,20,26)(H,21,22)/f/h20-21H

InChI_3D 1S/C19H23N5O2/c1-23(15-7-8-15)19(26)20-14-9-10-24(12-14)18(25)17-11-16(21-22-17)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10,12H2,1H3,(H,20,26)(H,21,22)/t14-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,12,13,14,15,6,16,7,18,17,8,9,10,11,23,21,20,24,22,25,26/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s14;;s12s13;s14s16;;d9;s8s20;s10s15s16;s11s18;s11s17s19;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s21;s23;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.3971,5.5641,0;.5221,7.9886,0;1.2387,8.6861,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;1.4859,7.7152,0;-1.3001,3.8518,0;2.1203,5.3892,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;.2961,4.5693,0;1.3092,5.9741,0;-2.0006,.591,0;-.414,6.1491,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;.1165,8.2811,0;.3043,7.5385,0;1.6945,8.8916,0;.9573,9.0994,0;-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;1.9845,7.7522,0;-1.4559,4.3269,0;2.4127,5.7948,0;1.8278,4.9837,0;2.5258,5.0968,0;1.789,1.1056,0;.7016,4.2768,0;

Duplicates CHEMBL5185041_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t0.sdf

Formula	C₁₉H₂₃N₅O₂
MW	353.42
InChIKey	XURPZCBWXJMJGU-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.4238
PSA	81.33
MR	101.544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.93189
PM7_Total_Energy_ev	-4164.03271
PM7_Electronic_Energy_ev	-33250.04002
PM7_Dipole_Debye	7.52598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	385.6
PM7_COSMO_Volue_cubic_ang	432.3
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.6322378048780486
OPENEYE_Name	1-cyclopropyl-1-methyl-3-[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea
SMILES	c1ccc(cc1)c2cc(n[nH]2)C(=O)N3CCC(C3)NC(=O)N(C4CC4)C
Canonical_SMILES	O=C(N(C1CC1)C)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)c1ccccc1
InChI	1/C19H23N5O2/c1-23(15-7-8-15)19(26)20-14-9-10-24(12-14)18(25)17-11-16(21-22-17)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10,12H2,1H3,(H,20,26)(H,21,22)/f/h20-21H
InChI_3D	1S/C19H23N5O2/c1-23(15-7-8-15)19(26)20-14-9-10-24(12-14)18(25)17-11-16(21-22-17)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10,12H2,1H3,(H,20,26)(H,21,22)/t14-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,12,13,14,15,6,16,7,18,17,8,9,10,11,23,21,20,24,22,25,26/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s14;;s12s13;s14s16;;d9;s8s20;s10s15s16;s11s18;s11s17s19;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s21;s23;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.3971,5.5641,0;.5221,7.9886,0;1.2387,8.6861,0;-2.2793,3.6417,0;-2.3793,2.6468,0;-.7955,2.9866,0;1.4859,7.7152,0;-1.3001,3.8518,0;2.1203,5.3892,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;.2961,4.5693,0;1.3092,5.9741,0;-2.0006,.591,0;-.414,6.1491,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;.1165,8.2811,0;.3043,7.5385,0;1.6945,8.8916,0;.9573,9.0994,0;-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;1.9845,7.7522,0;-1.4559,4.3269,0;2.4127,5.7948,0;1.8278,4.9837,0;2.5258,5.0968,0;1.789,1.1056,0;.7016,4.2768,0;
Duplicates	CHEMBL5185041_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t0.sdf