CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187899_p7 (2529841)

Formula C₂₆H₂₉N₆O₂

MW 457.55

InChIKey RLWLFXINNNSDCN-PXBGIAIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.3235

PSA 95.42

MR 142.144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.1891

PM7_Total_Energy_ev -5285.82893

PM7_Electronic_Energy_ev -46671.2416

PM7_Dipole_Debye 10.89005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.092

PM7_LUMO_Energy_ev -4.358

PM7_COSMO_Area_square_ang 479.18

PM7_COSMO_Volue_cubic_ang 543.15

PM7_Electron_Affinity_ev 4.358

PM7_Ionization_Energy_ev 11.092

PM7_Energy_Gap_ev 6.734

PM7_Global_Hardness_ev 3.367

PM7_Global_Softness_ev 0.297000297000297

PM7_Chemical_Potential_ev -7.725

PM7_Electronigativity_ev 7.725

PM7_Back_Donation_Energy_ev -0.84175

PM7_Electrophilicity_ev 8.861839174339174

OPENEYE_Name 3-[4-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-isoquinoline-8-carboxamide

SMILES c1cc2cc(ncc2c(c1)C(=O)NC)N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4

Canonical_SMILES CNC(=O)c1cccc2c1cnc(c2)N1CC[NH+](CC1)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)/p+1/fC26H29N6O2/h27,30-31H/q+1

InChI_3D 1S/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)/p+1

AuxInfo 1/1/N:23,24,26,1,2,3,21,22,19,20,5,15,4,7,6,25,11,16,8,10,9,13,12,14,17,18,32,27,28,29,31,30,33,34/E:(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d6s8;d3s9;d5s7;s5;d12;s4;s13;d15;s16;s10;;;s19;s20;;;s11;s16s23;d7s13;s6d14;s12s17;s14s19s20;s21s22s25;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s32;s31;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;9.4322,-1.8366,0;2.6125,1.5125,0;9.1346,-.1117,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;8.7889,-1.0595,0;10.4248,-1.6562,0;10.7665,-.707,0;3.4805,-.0073,0;11.754,-.5293,0;12.4069,-1.2976,0;12.0652,-2.2467,0;.8707,3.2685,0;5.2111,-.0146,0;4.3353,-1.5121,0;6.0788,-.5221,0;5.2029,-2.0195,0;14.3748,-.9407,0;1.7367,4.7685,0;7.8034,-1.2295,0;13.3908,-1.1191,0;10.1237,.059,0;3.4848,1.0014,0;11.0706,-2.4279,0;4.3437,-.5122,0;6.0789,-1.527,0;1.7367,3.7685,0;12.7115,-3.0097,0;.0047,3.7685,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;9.2609,-2.3063,0;2.614,2.0125,0;8.8141,.2721,0;11.9228,-.0587,0;4.8912,.3696,0;5.5343,.3669,0;4.1612,-1.9808,0;3.8436,-1.4216,0;6.2515,-.0528,0;6.571,-.6097,0;5.5207,-2.4056,0;4.8787,-2.4001,0;14.464,-1.4326,0;14.2855,-.4487,0;14.8667,-.8514,0;2.2367,4.7685,0;1.2367,4.7685,0;1.7367,5.2685,0;7.8885,-1.7222,0;7.7184,-.7368,0;13.48,-1.6111,0;13.3016,-.6271,0;10.9006,-2.8981,0;2.1697,3.5185,0;6.2464,-1.9981,0;

Duplicates CHEMBL5187899_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p7.sdf

Formula	C₂₆H₂₉N₆O₂
MW	457.55
InChIKey	RLWLFXINNNSDCN-PXBGIAIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.3235
PSA	95.42
MR	142.144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.1891
PM7_Total_Energy_ev	-5285.82893
PM7_Electronic_Energy_ev	-46671.2416
PM7_Dipole_Debye	10.89005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.092
PM7_LUMO_Energy_ev	-4.358
PM7_COSMO_Area_square_ang	479.18
PM7_COSMO_Volue_cubic_ang	543.15
PM7_Electron_Affinity_ev	4.358
PM7_Ionization_Energy_ev	11.092
PM7_Energy_Gap_ev	6.734
PM7_Global_Hardness_ev	3.367
PM7_Global_Softness_ev	0.297000297000297
PM7_Chemical_Potential_ev	-7.725
PM7_Electronigativity_ev	7.725
PM7_Back_Donation_Energy_ev	-0.84175
PM7_Electrophilicity_ev	8.861839174339174
OPENEYE_Name	3-[4-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-4-ium-1-yl]-~{N}-methyl-isoquinoline-8-carboxamide
SMILES	c1cc2cc(ncc2c(c1)C(=O)NC)N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4
Canonical_SMILES	CNC(=O)c1cccc2c1cnc(c2)N1CC[NH+](CC1)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)/p+1/fC26H29N6O2/h27,30-31H/q+1
InChI_3D	1S/C26H28N6O2/c1-3-18-12-22-23(30-25(18)33)11-17(14-28-22)16-31-7-9-32(10-8-31)24-13-19-5-4-6-20(26(34)27-2)21(19)15-29-24/h4-6,11-15H,3,7-10,16H2,1-2H3,(H,27,34)(H,30,33)/p+1
AuxInfo	1/1/N:23,24,26,1,2,3,21,22,19,20,5,15,4,7,6,25,11,16,8,10,9,13,12,14,17,18,32,27,28,29,31,30,33,34/E:(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d6s8;d3s9;d5s7;s5;d12;s4;s13;d15;s16;s10;;;s19;s20;;;s11;s16s23;d7s13;s6d14;s12s17;s14s19s20;s21s22s25;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s32;s31;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;9.4322,-1.8366,0;2.6125,1.5125,0;9.1346,-.1117,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;8.7889,-1.0595,0;10.4248,-1.6562,0;10.7665,-.707,0;3.4805,-.0073,0;11.754,-.5293,0;12.4069,-1.2976,0;12.0652,-2.2467,0;.8707,3.2685,0;5.2111,-.0146,0;4.3353,-1.5121,0;6.0788,-.5221,0;5.2029,-2.0195,0;14.3748,-.9407,0;1.7367,4.7685,0;7.8034,-1.2295,0;13.3908,-1.1191,0;10.1237,.059,0;3.4848,1.0014,0;11.0706,-2.4279,0;4.3437,-.5122,0;6.0789,-1.527,0;1.7367,3.7685,0;12.7115,-3.0097,0;.0047,3.7685,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;9.2609,-2.3063,0;2.614,2.0125,0;8.8141,.2721,0;11.9228,-.0587,0;4.8912,.3696,0;5.5343,.3669,0;4.1612,-1.9808,0;3.8436,-1.4216,0;6.2515,-.0528,0;6.571,-.6097,0;5.5207,-2.4056,0;4.8787,-2.4001,0;14.464,-1.4326,0;14.2855,-.4487,0;14.8667,-.8514,0;2.2367,4.7685,0;1.2367,4.7685,0;1.7367,5.2685,0;7.8885,-1.7222,0;7.7184,-.7368,0;13.48,-1.6111,0;13.3016,-.6271,0;10.9006,-2.8981,0;2.1697,3.5185,0;6.2464,-1.9981,0;
Duplicates	CHEMBL5187899_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187899_p7.sdf