CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185041_t1 (2526801)

Formula C₁₉H₂₃N₅O₂

MW 353.42

InChIKey XURPZCBWXJMJGU-MMRXBHCZNA-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 1.21

logP 2.4238

PSA 81.33

MR 101.544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.33221

PM7_Total_Energy_ev -4164.15189

PM7_Electronic_Energy_ev -33132.62906

PM7_Dipole_Debye 7.86901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 384.07

PM7_COSMO_Volue_cubic_ang 428.03

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.3695484151961335

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

SMILES c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC(C3)NC(=O)N(C4CC4)C

Canonical_SMILES O=C(N(C1CC1)C)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h20,22H

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;s6s7;d6;s9;;;s12;;s14;;s12s13;s14s16;;s9;d8s20;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;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;5.0907,1.3456,0;7.3586,2.2118,0;7.8012,3.1086,0;4.1685,-1.0475,0;3.2529,-1.4494,0;3.088,.162,0;6.8013,3.0445,0;4.0666,-.0513,0;4.3931,2.9309,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.1754,.9428,0;5.1996,2.3396,0;1.1805,-1.7228,0;5.8972,.7543,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;7.7618,1.9162,0;6.9975,1.866,0;7.8561,3.6055,0;8.2811,2.9683,0;4.658,-.9454,0;4.3209,-1.5238,0;3.5014,-1.8832,0;2.848,-1.7427,0;2.632,.3671,0;3.2446,.6369,0;6.6828,3.5302,0;4.5666,-.053,0;4.6888,3.3342,0;4.0975,2.5277,0;3.9899,3.2266,0;1.789,1.1056,0;3.7722,1.2385,0;

Duplicates CHEMBL5185041_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t1.sdf

Formula	C₁₉H₂₃N₅O₂
MW	353.42
InChIKey	XURPZCBWXJMJGU-MMRXBHCZNA-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	1.21
logP	2.4238
PSA	81.33
MR	101.544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.33221
PM7_Total_Energy_ev	-4164.15189
PM7_Electronic_Energy_ev	-33132.62906
PM7_Dipole_Debye	7.86901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	384.07
PM7_COSMO_Volue_cubic_ang	428.03
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.3695484151961335
OPENEYE_Name	1-cyclopropyl-1-methyl-3-[(3~{R})-1-(3-phenyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]urea
SMILES	c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC(C3)NC(=O)N(C4CC4)C
Canonical_SMILES	O=C(N(C1CC1)C)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h20,22H
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;s6s7;d6;s9;;;s12;;s14;;s12s13;s14s16;;s9;d8s20;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;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;5.0907,1.3456,0;7.3586,2.2118,0;7.8012,3.1086,0;4.1685,-1.0475,0;3.2529,-1.4494,0;3.088,.162,0;6.8013,3.0445,0;4.0666,-.0513,0;4.3931,2.9309,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;4.1754,.9428,0;5.1996,2.3396,0;1.1805,-1.7228,0;5.8972,.7543,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;7.7618,1.9162,0;6.9975,1.866,0;7.8561,3.6055,0;8.2811,2.9683,0;4.658,-.9454,0;4.3209,-1.5238,0;3.5014,-1.8832,0;2.848,-1.7427,0;2.632,.3671,0;3.2446,.6369,0;6.6828,3.5302,0;4.5666,-.053,0;4.6888,3.3342,0;4.0975,2.5277,0;3.9899,3.2266,0;1.789,1.1056,0;3.7722,1.2385,0;
Duplicates	CHEMBL5185041_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185041_t1.sdf