CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185267_p7_t0 (2527031)

Formula C₁₉H₂₇N₆O₂

MW 371.46

InChIKey NZNITZBQPXEMCA-IBRQNWPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.4546

PSA 94.56

MR 107.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.50226

PM7_Total_Energy_ev -4398.77927

PM7_Electronic_Energy_ev -35726.52458

PM7_Dipole_Debye 29.40428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.847

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 412.29

PM7_COSMO_Volue_cubic_ang 456.72

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 10.847

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -7.376

PM7_Electronigativity_ev 7.376

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 7.837132814750793

OPENEYE_Name dimethyl-[2-[[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]carbamoylamino]ethyl]ammonium

SMILES c1ccc(cc1)c2cc(n[nH]2)C(=O)N3CCC(C3)NC(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](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)/p+1/fC19H27N6O2/h20-22,24H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.8182,-2.5444,0;-3.4828,-.0674,0;-2.9796,.7967,0;-1.8971,-.4083,0;-2.8135,-.8124,0;-5.0546,-4.1364,0;-5.4169,-2.7694,0;-2.8229,-4.2765,0;-3.6876,-3.7741,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-2.3158,-1.6798,0;-2.3205,-3.4118,0;-4.5522,-3.2718,0;-1.466,2.2385,0;-3.8182,-2.5417,0;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;-3.8181,-.4383,0;-3.8864,.2277,0;-3.436,1.0009,0;-2.8252,1.2723,0;-1.4078,-.3054,0;-1.7439,-.8842,0;-3.2185,-1.1055,0;-4.6223,-4.3876,0;-5.4869,-3.8852,0;-5.3058,-4.5688,0;-5.6681,-3.2017,0;-5.8492,-2.5182,0;-5.1657,-2.3371,0;-3.0741,-4.7088,0;-2.3906,-4.5277,0;-3.9387,-4.2065,0;-3.4364,-3.3418,0;1.789,1.1056,0;-1.8158,-1.6811,0;-1.8205,-3.4132,0;-4.301,-2.8394,0;

Duplicates CHEMBL5185267_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p7_t0.sdf

Formula	C₁₉H₂₇N₆O₂
MW	371.46
InChIKey	NZNITZBQPXEMCA-IBRQNWPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.4546
PSA	94.56
MR	107.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.50226
PM7_Total_Energy_ev	-4398.77927
PM7_Electronic_Energy_ev	-35726.52458
PM7_Dipole_Debye	29.40428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.847
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	412.29
PM7_COSMO_Volue_cubic_ang	456.72
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	10.847
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-7.376
PM7_Electronigativity_ev	7.376
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	7.837132814750793
OPENEYE_Name	dimethyl-[2-[[(3~{R})-1-(5-phenyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]carbamoylamino]ethyl]ammonium
SMILES	c1ccc(cc1)c2cc(n[nH]2)C(=O)N3CCC(C3)NC(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](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)/p+1/fC19H27N6O2/h20-22,24H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.8182,-2.5444,0;-3.4828,-.0674,0;-2.9796,.7967,0;-1.8971,-.4083,0;-2.8135,-.8124,0;-5.0546,-4.1364,0;-5.4169,-2.7694,0;-2.8229,-4.2765,0;-3.6876,-3.7741,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-2.3158,-1.6798,0;-2.3205,-3.4118,0;-4.5522,-3.2718,0;-1.466,2.2385,0;-3.8182,-2.5417,0;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;-3.8181,-.4383,0;-3.8864,.2277,0;-3.436,1.0009,0;-2.8252,1.2723,0;-1.4078,-.3054,0;-1.7439,-.8842,0;-3.2185,-1.1055,0;-4.6223,-4.3876,0;-5.4869,-3.8852,0;-5.3058,-4.5688,0;-5.6681,-3.2017,0;-5.8492,-2.5182,0;-5.1657,-2.3371,0;-3.0741,-4.7088,0;-2.3906,-4.5277,0;-3.9387,-4.2065,0;-3.4364,-3.3418,0;1.789,1.1056,0;-1.8158,-1.6811,0;-1.8205,-3.4132,0;-4.301,-2.8394,0;
Duplicates	CHEMBL5185267_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p7_t0.sdf