CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185267_p0_t0 (2527029)

Formula C₁₉H₂₆N₆O₂

MW 370.45

InChIKey NZNITZBQPXEMCA-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.8717

PSA 93.36

MR 106.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.03628

PM7_Total_Energy_ev -4391.52672

PM7_Electronic_Energy_ev -36121.28858

PM7_Dipole_Debye 5.79519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 414.02

PM7_COSMO_Volue_cubic_ang 463

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.6546212436156313

OPENEYE_Name 1-[2-(dimethylamino)ethyl]-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)NCCN(C)C

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

InChI 1/C19H26N6O2/c1-24(2)11-9-20-19(27)21-15-8-10-25(13-15)18(26)17-12-16(22-23-17)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23)(H2,20,21,27)/f/h20-22H

InChI_3D 1S/C19H26N6O2/c1-24(2)11-9-20-19(27)21-15-8-10-25(13-15)18(26)17-12-16(22-23-17)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23)(H2,20,21,27)/t15-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,12,18,13,19,6,14,7,15,8,9,10,11,24,23,21,20,25,22,26,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s12s14;;;;s18;d9;s8s20;s10s13s14;s11s15;s11s18;s16s17s19;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;s24;/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;-4.5225,4.5163,0;-1.2951,3.8513,0;-.7983,2.9835,0;-2.3831,2.6485,0;-2.2749,3.6442,0;-8.0296,1.9278,0;-6.532,1.0577,0;-6.0249,3.6544,0;-6.5273,2.7897,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-4.0249,3.649,0;-5.5225,4.5191,0;-7.0296,1.9251,0;-2.0006,.591,0;-4.0202,5.381,0;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;-1.4486,4.3271,0;-.8377,4.0534,0;-.3933,3.2767,0;-.4637,2.612,0;-2.5387,2.1733,0;-2.8719,2.7538,0;-2.3262,4.1415,0;-8.0282,2.4278,0;-8.031,1.4278,0;-8.5296,1.9292,0;-6.0983,1.3065,0;-6.9657,.8089,0;-6.2832,.624,0;-5.5926,3.4032,0;-6.4572,3.9056,0;-6.9596,3.0409,0;-6.0949,2.5386,0;1.789,1.1056,0;-4.2761,3.2166,0;-5.7714,4.9528,0;

Duplicates CHEMBL5185267_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t0.sdf

Formula	C₁₉H₂₆N₆O₂
MW	370.45
InChIKey	NZNITZBQPXEMCA-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.8717
PSA	93.36
MR	106.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.03628
PM7_Total_Energy_ev	-4391.52672
PM7_Electronic_Energy_ev	-36121.28858
PM7_Dipole_Debye	5.79519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	414.02
PM7_COSMO_Volue_cubic_ang	463
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.6546212436156313
OPENEYE_Name	1-[2-(dimethylamino)ethyl]-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)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)c1ccccc1)C
InChI	1/C19H26N6O2/c1-24(2)11-9-20-19(27)21-15-8-10-25(13-15)18(26)17-12-16(22-23-17)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23)(H2,20,21,27)/f/h20-22H
InChI_3D	1S/C19H26N6O2/c1-24(2)11-9-20-19(27)21-15-8-10-25(13-15)18(26)17-12-16(22-23-17)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23)(H2,20,21,27)/t15-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,12,18,13,19,6,14,7,15,8,9,10,11,24,23,21,20,25,22,26,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s12;;s12s14;;;;s18;d9;s8s20;s10s13s14;s11s15;s11s18;s16s17s19;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s23;s24;/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;-4.5225,4.5163,0;-1.2951,3.8513,0;-.7983,2.9835,0;-2.3831,2.6485,0;-2.2749,3.6442,0;-8.0296,1.9278,0;-6.532,1.0577,0;-6.0249,3.6544,0;-6.5273,2.7897,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-4.0249,3.649,0;-5.5225,4.5191,0;-7.0296,1.9251,0;-2.0006,.591,0;-4.0202,5.381,0;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;-1.4486,4.3271,0;-.8377,4.0534,0;-.3933,3.2767,0;-.4637,2.612,0;-2.5387,2.1733,0;-2.8719,2.7538,0;-2.3262,4.1415,0;-8.0282,2.4278,0;-8.031,1.4278,0;-8.5296,1.9292,0;-6.0983,1.3065,0;-6.9657,.8089,0;-6.2832,.624,0;-5.5926,3.4032,0;-6.4572,3.9056,0;-6.9596,3.0409,0;-6.0949,2.5386,0;1.789,1.1056,0;-4.2761,3.2166,0;-5.7714,4.9528,0;
Duplicates	CHEMBL5185267_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t0.sdf