CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100144_p0_t1 (157)

Formula C₂₀H₁₈FN₆O

MW 377.4

InChIKey SUYHOIJUOMGGML-NUAIUBQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.3291

PSA 80.38

MR 106.489

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.95186

PM7_Total_Energy_ev -4568.90756

PM7_Electronic_Energy_ev -36214.9245

PM7_Dipole_Debye 17.60889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -4.367

PM7_COSMO_Area_square_ang 375.62

PM7_COSMO_Volue_cubic_ang 425.47

PM7_Electron_Affinity_ev 4.367

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -8.009

PM7_Electronigativity_ev 8.009

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 8.806161587040087

OPENEYE_Name (12~{R})-4-(2-fluorophenyl)-12-(3-pyridylmethyl)-3,5,6,8-tetraza-12-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4-trien-7-one

SMILES c1ccc(c(c1)c2nc3c4c([nH]c(=O)n3n2)CC[NH+](C4)Cc5cccnc5)F

Canonical_SMILES Fc1ccccc1c1nc2n(n1)c(=O)[nH]c1c2C[N@H+](CC1)Cc1cccnc1

InChI 1/C20H17FN6O/c21-16-6-2-1-5-14(16)18-24-19-15-12-26(11-13-4-3-8-22-10-13)9-7-17(15)23-20(28)27(19)25-18/h1-6,8,10H,7,9,11-12H2,(H,23,28)/p+1/fC20H18FN6O/h23,26H/q+1

InChI_3D 1S/C20H17FN6O/c21-16-6-2-1-5-14(16)18-24-19-15-12-26(11-13-4-3-8-22-10-13)9-7-17(15)23-20(28)27(19)25-18/h1-6,8,10H,7,9,11-12H2,(H,23,28)/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,18,7,19,8,20,17,10,9,14,11,15,12,13,16,28,21,25,22,23,26,24,27/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;;s13;d14;;s14;s15;s18;s10;d7s8;s12d13;d12;s13s16s23;s15s16;s17s19s20;d16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;/rC:4.3201,5.1994,0;5.3202,5.2021,0;-4.0326,-.5969,0;3.8174,4.335,0;-3.0489,-.417,0;5.8225,4.3314,0;-4.6813,.171,0;-3.356,1.2907,0;4.3198,3.4643,0;-2.7073,.5228,0;5.3249,3.4581,0;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;-4.3463,1.1186,0;2.814,2.4976,0;4.224,1.6775,0;3.4726,1.0054,0;2.6038,-.4989,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;-4.2013,-1.0675,0;3.3174,4.3358,0;-2.7262,-.799,0;6.3225,4.3328,0;-5.1732,.081,0;-3.1852,1.7606,0;.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;2.6037,-.9989,0;-.1728,1.4748,0;

Duplicates CHEMBL100144_p0_t1;CHEMBL100144_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t1.sdf

Formula	C₂₀H₁₈FN₆O
MW	377.4
InChIKey	SUYHOIJUOMGGML-NUAIUBQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.3291
PSA	80.38
MR	106.489
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.95186
PM7_Total_Energy_ev	-4568.90756
PM7_Electronic_Energy_ev	-36214.9245
PM7_Dipole_Debye	17.60889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-4.367
PM7_COSMO_Area_square_ang	375.62
PM7_COSMO_Volue_cubic_ang	425.47
PM7_Electron_Affinity_ev	4.367
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-8.009
PM7_Electronigativity_ev	8.009
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	8.806161587040087
OPENEYE_Name	(12~{R})-4-(2-fluorophenyl)-12-(3-pyridylmethyl)-3,5,6,8-tetraza-12-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4-trien-7-one
SMILES	c1ccc(c(c1)c2nc3c4c([nH]c(=O)n3n2)CC[NH+](C4)Cc5cccnc5)F
Canonical_SMILES	Fc1ccccc1c1nc2n(n1)c(=O)[nH]c1c2C[N@H+](CC1)Cc1cccnc1
InChI	1/C20H17FN6O/c21-16-6-2-1-5-14(16)18-24-19-15-12-26(11-13-4-3-8-22-10-13)9-7-17(15)23-20(28)27(19)25-18/h1-6,8,10H,7,9,11-12H2,(H,23,28)/p+1/fC20H18FN6O/h23,26H/q+1
InChI_3D	1S/C20H17FN6O/c21-16-6-2-1-5-14(16)18-24-19-15-12-26(11-13-4-3-8-22-10-13)9-7-17(15)23-20(28)27(19)25-18/h1-6,8,10H,7,9,11-12H2,(H,23,28)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,18,7,19,8,20,17,10,9,14,11,15,12,13,16,28,21,25,22,23,26,24,27/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;;s13;d14;;s14;s15;s18;s10;d7s8;s12d13;d12;s13s16s23;s15s16;s17s19s20;d16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;/rC:4.3201,5.1994,0;5.3202,5.2021,0;-4.0326,-.5969,0;3.8174,4.335,0;-3.0489,-.417,0;5.8225,4.3314,0;-4.6813,.171,0;-3.356,1.2907,0;4.3198,3.4643,0;-2.7073,.5228,0;5.3249,3.4581,0;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;-4.3463,1.1186,0;2.814,2.4976,0;4.224,1.6775,0;3.4726,1.0054,0;2.6038,-.4989,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;-4.2013,-1.0675,0;3.3174,4.3358,0;-2.7262,-.799,0;6.3225,4.3328,0;-5.1732,.081,0;-3.1852,1.7606,0;.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;2.6037,-.9989,0;-.1728,1.4748,0;
Duplicates	CHEMBL100144_p0_t1;CHEMBL100144_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t1.sdf