CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197760_p0 (2540651)

Formula C₂₀H₂₃N₇O

MW 377.45

InChIKey SGVKMHGESLELKH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.8008

PSA 80.87

MR 106.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.21045

PM7_Total_Energy_ev -4360.893

PM7_Electronic_Energy_ev -34564.91314

PM7_Dipole_Debye 7.26671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 416.64

PM7_COSMO_Volue_cubic_ang 466.1

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.494073203194321

OPENEYE_Name ~{N}-[1-[(1-benzylpyrazol-4-yl)methyl]azetidin-3-yl]-1-cyclopropyl-triazole-4-carboxamide

SMILES c1ccc(cc1)Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5

Canonical_SMILES O=C(c1nnn(c1)C1CC1)NC1CN(C1)Cc1cnn(c1)Cc1ccccc1

InChI 1/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)/f/h22H

InChI_3D 1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,20,19,7,15,16,8,9,10,18,17,11,12,21,27,22,23,26,25,24,28/E:(2,3)(4,5)(6,7)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s6d7;d8;s11;;s13;;;s13s14;s15s16;s9;s10;d6;s11;d22;s8s17s23;s7s19s21;s15s16s20;s12s18;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;-.3065,.9518,0;1.0015,0,0;-6.0624,-1.701,0;3.2163,1.5672,0;;-5.3554,-2.4081,0;-4.3675,-2.2529,0;-8.4525,-2.4893,0;-8.8397,-1.5673,0;-1.0226,-2.6043,0;-2.1655,-1.7716,0;-7.8456,-1.6921,0;-2.0104,-2.7594,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;-5.8124,-3.2992,0;-6.8016,-3.1423,0;-6.9565,-2.1498,0;1.3133,.9518,0;-1.1777,-1.6165,0;-3.7392,-3.0309,0;-4.0079,-1.3198,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;-.7821,1.1061,0;1.2949,-.4049,0;-5.9827,-1.2074,0;-8.873,-2.7598,0;-8.1131,-2.8565,0;-8.8644,-1.0679,0;-9.3273,-1.6781,0;-.945,-3.0982,0;-.5286,-2.5267,0;-2.2431,-1.2777,0;-2.6594,-1.8492,0;-7.6978,-1.2144,0;-1.9328,-3.2534,0;2.4186,.7837,0;2.1109,1.7352,0;-.993,-.5138,0;-.1847,-1.1027,0;-3.919,-3.4975,0;

Duplicates CHEMBL5197760_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p0.sdf

Formula	C₂₀H₂₃N₇O
MW	377.45
InChIKey	SGVKMHGESLELKH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.8008
PSA	80.87
MR	106.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.21045
PM7_Total_Energy_ev	-4360.893
PM7_Electronic_Energy_ev	-34564.91314
PM7_Dipole_Debye	7.26671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	416.64
PM7_COSMO_Volue_cubic_ang	466.1
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.494073203194321
OPENEYE_Name	~{N}-[1-[(1-benzylpyrazol-4-yl)methyl]azetidin-3-yl]-1-cyclopropyl-triazole-4-carboxamide
SMILES	c1ccc(cc1)Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5
Canonical_SMILES	O=C(c1nnn(c1)C1CC1)NC1CN(C1)Cc1cnn(c1)Cc1ccccc1
InChI	1/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)/f/h22H
InChI_3D	1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,20,19,7,15,16,8,9,10,18,17,11,12,21,27,22,23,26,25,24,28/E:(2,3)(4,5)(6,7)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s6d7;d8;s11;;s13;;;s13s14;s15s16;s9;s10;d6;s11;d22;s8s17s23;s7s19s21;s15s16s20;s12s18;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s27;/rC:5.1292,2.1857,0;4.9227,1.2072,0;4.3889,2.8581,0;3.9663,.898,0;3.4324,2.5488,0;-.3065,.9518,0;1.0015,0,0;-6.0624,-1.701,0;3.2163,1.5672,0;;-5.3554,-2.4081,0;-4.3675,-2.2529,0;-8.4525,-2.4893,0;-8.8397,-1.5673,0;-1.0226,-2.6043,0;-2.1655,-1.7716,0;-7.8456,-1.6921,0;-2.0104,-2.7594,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;-5.8124,-3.2992,0;-6.8016,-3.1423,0;-6.9565,-2.1498,0;1.3133,.9518,0;-1.1777,-1.6165,0;-3.7392,-3.0309,0;-4.0079,-1.3198,0;5.6049,2.3396,0;5.2943,.8727,0;4.4942,3.3469,0;3.8631,.4087,0;3.0623,2.885,0;-.7821,1.1061,0;1.2949,-.4049,0;-5.9827,-1.2074,0;-8.873,-2.7598,0;-8.1131,-2.8565,0;-8.8644,-1.0679,0;-9.3273,-1.6781,0;-.945,-3.0982,0;-.5286,-2.5267,0;-2.2431,-1.2777,0;-2.6594,-1.8492,0;-7.6978,-1.2144,0;-1.9328,-3.2534,0;2.4186,.7837,0;2.1109,1.7352,0;-.993,-.5138,0;-.1847,-1.1027,0;-3.919,-3.4975,0;
Duplicates	CHEMBL5197760_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197760_p0.sdf