CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191816_p0 (2534153)

Formula C₂₃H₂₆N₆O₂

MW 418.5

InChIKey MOBQHNSKEVVFJN-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.097

PSA 94.22

MR 126.368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.44846

PM7_Total_Energy_ev -4882.05682

PM7_Electronic_Energy_ev -41533.08117

PM7_Dipole_Debye 4.99888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 436.4

PM7_COSMO_Volue_cubic_ang 496.52

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.2321338464614153

OPENEYE_Name 5-[(1~{S},5~{R})-3-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ncc1N2C3CC2CN(C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cn1)N1[C@@H]2CN(C[C@H]1C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC

InChI 1/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/f/h24,27H

InChI_3D 1S/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/t17-,18+

AuxInfo 1/1/N:20,21,23,1,2,3,11,15,4,5,22,16,17,6,12,7,18,19,10,9,8,13,14,29,24,25,26,28,27,30,31/E:(12,13)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;s15s16;s15s17;;;s6;s12s20;d4s9;s5d10;s8s13;s7s18s19;s16s17s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;/rC:-2.0263,1.753,0;-2.5308,.8895,0;.8707,.5096,0;0,-1.0089,0;-.5256,.8821,0;;-1.0263,1.7537,0;1.7414,0,0;1.7371,-1.0089,0;-2.0301,.0179,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.9129,-1.4931,0;.358,4.137,0;.3554,2.3903,0;-1.1552,3.2591,0;.8581,3.2644,0;-.6524,4.1332,0;5.2069,-2.0259,0;-4.4173,-2.3514,0;-1.5181,.8705,0;4.3437,-1.5211,0;.8707,-1.5082,0;-1.025,.0097,0;2.6125,.5036,0;-.1501,3.2686,0;-.6476,2.3886,0;-3.9129,-1.488,0;4.3535,.4879,0;-2.4173,-2.3617,0;-2.2754,2.1866,0;-3.0307,.8913,0;.8707,1.0096,0;-.4326,-1.2595,0;-.0256,.8824,0;2.6011,-2.0142,0;.828,4.3076,0;.2705,4.6293,0;.2693,1.8977,0;.8255,2.22,0;-1.539,3.5796,0;-1.5371,2.9364,0;1.3581,3.264,0;-.9036,4.5656,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-4.849,-2.0992,0;-3.9856,-2.6037,0;-4.6695,-2.7831,0;-1.7668,.4368,0;-1.9519,1.1192,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-4.1606,-1.0537,0;

Duplicates CHEMBL5191816_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p0.sdf

Formula	C₂₃H₂₆N₆O₂
MW	418.5
InChIKey	MOBQHNSKEVVFJN-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.097
PSA	94.22
MR	126.368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.44846
PM7_Total_Energy_ev	-4882.05682
PM7_Electronic_Energy_ev	-41533.08117
PM7_Dipole_Debye	4.99888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	436.4
PM7_COSMO_Volue_cubic_ang	496.52
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.2321338464614153
OPENEYE_Name	5-[(1~{S},5~{R})-3-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ncc1N2C3CC2CN(C3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cn1)N1[C@@H]2CN(C[C@H]1C2)Cc1cnc2c(c1)[nH]c(=O)c(c2)CC
InChI	1/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/f/h24,27H
InChI_3D	1S/C23H26N6O2/c1-3-15-7-20-21(27-22(15)30)6-14(9-25-20)11-28-12-17-8-18(13-28)29(17)16-4-5-19(26-10-16)23(31)24-2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,24,31)(H,27,30)/t17-,18+
AuxInfo	1/1/N:20,21,23,1,2,3,11,15,4,5,22,16,17,6,12,7,18,19,10,9,8,13,14,29,24,25,26,28,27,30,31/E:(12,13)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;s10;;;;s15s16;s15s17;;;s6;s12s20;d4s9;s5d10;s8s13;s7s18s19;s16s17s22;s14s21;d13;d14;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s29;/rC:-2.0263,1.753,0;-2.5308,.8895,0;.8707,.5096,0;0,-1.0089,0;-.5256,.8821,0;;-1.0263,1.7537,0;1.7414,0,0;1.7371,-1.0089,0;-2.0301,.0179,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.9129,-1.4931,0;.358,4.137,0;.3554,2.3903,0;-1.1552,3.2591,0;.8581,3.2644,0;-.6524,4.1332,0;5.2069,-2.0259,0;-4.4173,-2.3514,0;-1.5181,.8705,0;4.3437,-1.5211,0;.8707,-1.5082,0;-1.025,.0097,0;2.6125,.5036,0;-.1501,3.2686,0;-.6476,2.3886,0;-3.9129,-1.488,0;4.3535,.4879,0;-2.4173,-2.3617,0;-2.2754,2.1866,0;-3.0307,.8913,0;.8707,1.0096,0;-.4326,-1.2595,0;-.0256,.8824,0;2.6011,-2.0142,0;.828,4.3076,0;.2705,4.6293,0;.2693,1.8977,0;.8255,2.22,0;-1.539,3.5796,0;-1.5371,2.9364,0;1.3581,3.264,0;-.9036,4.5656,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-4.849,-2.0992,0;-3.9856,-2.6037,0;-4.6695,-2.7831,0;-1.7668,.4368,0;-1.9519,1.1192,0;4.0913,-1.9527,0;4.5961,-1.0895,0;2.614,1.0036,0;-4.1606,-1.0537,0;
Duplicates	CHEMBL5191816_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191816_p0.sdf