CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101817_p7_t0 (1954)

Formula C₁₉H₁₉N₆O

MW 347.4

InChIKey JTMIYINXPFHEQM-WHGOWTDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.5354

PSA 83.54

MR 102.284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.76152

PM7_Total_Energy_ev -3993.66248

PM7_Electronic_Energy_ev -31912.40001

PM7_Dipole_Debye 12.08472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.105

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 362.94

PM7_COSMO_Volue_cubic_ang 404.91

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 11.105

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -7.61

PM7_Electronigativity_ev 7.61

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 8.284992846924178

OPENEYE_Name (12~{R})-12-benzyl-4-(1~{H}-pyrrol-2-yl)-3,5,6,8-tetraza-12-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,7-tetraen-7-ol

SMILES c1ccc(cc1)C[NH+]2Cc3c4nc(nn4c(nc3CC2)O)c5ccc[nH]5

Canonical_SMILES Oc1nc2CC[N@@H+](Cc2c2n1nc(n2)c1ccc[nH]1)Cc1ccccc1

InChI 1/C19H18N6O/c26-19-21-15-8-10-24(11-13-5-2-1-3-6-13)12-14(15)18-22-17(23-25(18)19)16-7-4-9-20-16/h1-7,9,20H,8,10-12H2,(H,21,26)/p+1/fC19H19N6O/h24,26H/q+1

InChI_3D 1S/C19H18N6O/c26-19-21-15-8-10-24(11-13-5-2-1-3-6-13)12-14(15)18-22-17(23-25(18)19)16-7-4-9-20-16/h1-7,9,20H,8,10-12H2,(H,21,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,8,18,19,16,9,13,14,10,11,12,15,23,22,20,21,25,24,26/E:(2,3)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;s12;d13;;s13;s14;s17;s9;s11d12;d11;s14d15;s8s10;s12s15s21;s16s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s23;s26;s25;/rC:-4.6865,.1699,0;-4.349,1.1113,0;-4.0444,-.5968,0;4.6617,5.0498,0;-3.3594,1.2877,0;-3.0548,-.4203,0;3.9163,4.381,0;5.5255,4.546,0;-2.7073,.5228,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4748,.0022,0;.8679,1.5134,0;.8679,-.4978,0;;-1.7228,.6984,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;5.3191,3.5671,0;3.4726,1.0054,0;0,1.0056,0;4.341,-.4975,0;-5.1787,.0822,0;-4.6717,1.4932,0;-4.2152,-1.0667,0;4.611,5.5472,0;-3.1907,1.7584,0;-2.7338,-.8037,0;3.4275,4.4864,0;5.9825,4.7487,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-1.8106,1.1906,0;-1.6351,.2062,0;5.6536,3.1955,0;4.7739,-.2474,0;-.1728,1.4748,0;

Duplicates CHEMBL101817_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101817_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101817_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101817_p7_t0.sdf

Formula	C₁₉H₁₉N₆O
MW	347.4
InChIKey	JTMIYINXPFHEQM-WHGOWTDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.5354
PSA	83.54
MR	102.284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.76152
PM7_Total_Energy_ev	-3993.66248
PM7_Electronic_Energy_ev	-31912.40001
PM7_Dipole_Debye	12.08472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.105
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	362.94
PM7_COSMO_Volue_cubic_ang	404.91
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	11.105
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-7.61
PM7_Electronigativity_ev	7.61
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	8.284992846924178
OPENEYE_Name	(12~{R})-12-benzyl-4-(1~{H}-pyrrol-2-yl)-3,5,6,8-tetraza-12-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,7-tetraen-7-ol
SMILES	c1ccc(cc1)C[NH+]2Cc3c4nc(nn4c(nc3CC2)O)c5ccc[nH]5
Canonical_SMILES	Oc1nc2CC[N@@H+](Cc2c2n1nc(n2)c1ccc[nH]1)Cc1ccccc1
InChI	1/C19H18N6O/c26-19-21-15-8-10-24(11-13-5-2-1-3-6-13)12-14(15)18-22-17(23-25(18)19)16-7-4-9-20-16/h1-7,9,20H,8,10-12H2,(H,21,26)/p+1/fC19H19N6O/h24,26H/q+1
InChI_3D	1S/C19H18N6O/c26-19-21-15-8-10-24(11-13-5-2-1-3-6-13)12-14(15)18-22-17(23-25(18)19)16-7-4-9-20-16/h1-7,9,20H,8,10-12H2,(H,21,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,8,18,19,16,9,13,14,10,11,12,15,23,22,20,21,25,24,26/E:(2,3)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;s12;d13;;s13;s14;s17;s9;s11d12;d11;s14d15;s8s10;s12s15s21;s16s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s23;s26;s25;/rC:-4.6865,.1699,0;-4.349,1.1113,0;-4.0444,-.5968,0;4.6617,5.0498,0;-3.3594,1.2877,0;-3.0548,-.4203,0;3.9163,4.381,0;5.5255,4.546,0;-2.7073,.5228,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4748,.0022,0;.8679,1.5134,0;.8679,-.4978,0;;-1.7228,.6984,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;5.3191,3.5671,0;3.4726,1.0054,0;0,1.0056,0;4.341,-.4975,0;-5.1787,.0822,0;-4.6717,1.4932,0;-4.2152,-1.0667,0;4.611,5.5472,0;-3.1907,1.7584,0;-2.7338,-.8037,0;3.4275,4.4864,0;5.9825,4.7487,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-1.8106,1.1906,0;-1.6351,.2062,0;5.6536,3.1955,0;4.7739,-.2474,0;-.1728,1.4748,0;
Duplicates	CHEMBL101817_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101817_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101817_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101817_p7_t0.sdf