CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185267_p0_t1 (2527030)

Formula C₁₉H₂₇N₆O₂

MW 371.46

InChIKey NZNITZBQPXEMCA-INLKOINPNA-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 0.44

logP 0.4546

PSA 94.56

MR 107.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.09047

PM7_Total_Energy_ev -4398.51393

PM7_Electronic_Energy_ev -36357.46345

PM7_Dipole_Debye 29.38006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.668

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 410.15

PM7_COSMO_Volue_cubic_ang 456.33

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 10.668

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -7.31

PM7_Electronigativity_ev 7.31

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 7.956536628945801

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

SMILES c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC(C3)NC(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h20-21,23-24H/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:16,17,1,2,3,4,5,12,18,13,19,6,14,7,15,8,9,10,11,24,23,20,21,25,22,26,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;s9;;;s12;;s12s14;;;;s18;d8;s9s20;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:-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;.6226,-5.7154,0;.0922,-2.9253,0;.2021,-1.9315,0;1.68,-2.5943,0;1.006,-3.3352,0;.7426,-9.68,0;2.1073,-10.0508,0;.6165,-7.4475,0;1.1134,-8.3153,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;.1257,-4.8476,0;.1195,-6.5797,0;1.6103,-9.183,0;2.583,-.7064,0;1.6226,-5.719,0;-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;-.064,-3.4003,0;-.3964,-2.8192,0;-.2979,-1.9298,0;.1505,-1.4341,0;2.0857,-2.302,0;2.0129,-2.9674,0;1.4093,-3.6308,0;.4941,-9.2461,0;.991,-10.1139,0;.3087,-9.9284,0;1.6734,-10.2993,0;2.5412,-9.8024,0;2.3557,-10.4847,0;1.0504,-7.199,0;.1826,-7.6959,0;.6795,-8.5637,0;1.5473,-8.0668,0;1.789,1.1056,0;-.3743,-4.8459,0;-.3804,-6.5779,0;2.0442,-8.9346,0;

Duplicates CHEMBL5185267_p0_t1;CHEMBL5185267_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t1.sdf

Formula	C₁₉H₂₇N₆O₂
MW	371.46
InChIKey	NZNITZBQPXEMCA-INLKOINPNA-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	0.44
logP	0.4546
PSA	94.56
MR	107.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.09047
PM7_Total_Energy_ev	-4398.51393
PM7_Electronic_Energy_ev	-36357.46345
PM7_Dipole_Debye	29.38006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.668
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	410.15
PM7_COSMO_Volue_cubic_ang	456.33
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	10.668
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-7.31
PM7_Electronigativity_ev	7.31
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	7.956536628945801
OPENEYE_Name	dimethyl-[2-[[(3~{R})-1-(3-phenyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]carbamoylamino]ethyl]ammonium
SMILES	c1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC(C3)NC(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(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/h20-21,23-24H/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:16,17,1,2,3,4,5,12,18,13,19,6,14,7,15,8,9,10,11,24,23,20,21,25,22,26,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;s9;;;s12;;s12s14;;;;s18;d8;s9s20;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:-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;.6226,-5.7154,0;.0922,-2.9253,0;.2021,-1.9315,0;1.68,-2.5943,0;1.006,-3.3352,0;.7426,-9.68,0;2.1073,-10.0508,0;.6165,-7.4475,0;1.1134,-8.3153,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;.1257,-4.8476,0;.1195,-6.5797,0;1.6103,-9.183,0;2.583,-.7064,0;1.6226,-5.719,0;-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;-.064,-3.4003,0;-.3964,-2.8192,0;-.2979,-1.9298,0;.1505,-1.4341,0;2.0857,-2.302,0;2.0129,-2.9674,0;1.4093,-3.6308,0;.4941,-9.2461,0;.991,-10.1139,0;.3087,-9.9284,0;1.6734,-10.2993,0;2.5412,-9.8024,0;2.3557,-10.4847,0;1.0504,-7.199,0;.1826,-7.6959,0;.6795,-8.5637,0;1.5473,-8.0668,0;1.789,1.1056,0;-.3743,-4.8459,0;-.3804,-6.5779,0;2.0442,-8.9346,0;
Duplicates	CHEMBL5185267_p0_t1;CHEMBL5185267_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185267_p0_t1.sdf