CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100144_p0_t0 (156)

Formula C₂₀H₁₇FN₆O

MW 376.39

InChIKey SUYHOIJUOMGGML-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.5272

PSA 79.44

MR 104.724

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.70735

PM7_Total_Energy_ev -4561.42182

PM7_Electronic_Energy_ev -35061.69104

PM7_Dipole_Debye 2.20357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 375.38

PM7_COSMO_Volue_cubic_ang 420.93

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.2166173268544718

OPENEYE_Name (12~{R})-4-(2-fluorophenyl)-12-(3-pyridylmethyl)-3,5,6,8,12-pentazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,7-tetraen-7-ol

SMILES c1ccc(c(c1)c2nc3c4c(nc(n3n2)O)CCN(C4)Cc5cccnc5)F

Canonical_SMILES Fc1ccccc1c1nc2n(n1)c(O)nc1c2CN(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)/f/h28H

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)

AuxInfo 1/1/N:1,2,3,5,4,6,18,7,19,8,20,17,10,9,14,11,15,12,13,16,28,21,24,22,23,26,25,27/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;;s13;d14;;s14;s15;s18;s10;d7s8;s12d13;d12;s15d16;s13s16s23;s17s19s20;s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s27;/rC:4.3201,5.1994,0;5.3202,5.2021,0;-3.4699,1.993,0;3.8174,4.335,0;-2.6003,1.4993,0;5.8225,4.3314,0;-3.4743,2.9982,0;-1.7393,3.0058,0;4.3198,3.4643,0;-1.7349,2.0006,0;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;;-.8675,1.5031,0;-2.609,3.5097,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;-3.9015,1.7405,0;3.3174,4.3358,0;-2.5981,.9993,0;6.3225,4.3328,0;-3.9091,3.2451,0;-1.3066,3.2564,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.6187,1.9368,0;-1.1162,1.0694,0;4.7739,-.2474,0;

Duplicates CHEMBL100144_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t0.sdf

Formula	C₂₀H₁₇FN₆O
MW	376.39
InChIKey	SUYHOIJUOMGGML-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.5272
PSA	79.44
MR	104.724
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.70735
PM7_Total_Energy_ev	-4561.42182
PM7_Electronic_Energy_ev	-35061.69104
PM7_Dipole_Debye	2.20357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	375.38
PM7_COSMO_Volue_cubic_ang	420.93
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.2166173268544718
OPENEYE_Name	(12~{R})-4-(2-fluorophenyl)-12-(3-pyridylmethyl)-3,5,6,8,12-pentazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,7-tetraen-7-ol
SMILES	c1ccc(c(c1)c2nc3c4c(nc(n3n2)O)CCN(C4)Cc5cccnc5)F
Canonical_SMILES	Fc1ccccc1c1nc2n(n1)c(O)nc1c2CN(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)/f/h28H
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)
AuxInfo	1/1/N:1,2,3,5,4,6,18,7,19,8,20,17,10,9,14,11,15,12,13,16,28,21,24,22,23,26,25,27/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;;s13;d14;;s14;s15;s18;s10;d7s8;s12d13;d12;s15d16;s13s16s23;s17s19s20;s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s27;/rC:4.3201,5.1994,0;5.3202,5.2021,0;-3.4699,1.993,0;3.8174,4.335,0;-2.6003,1.4993,0;5.8225,4.3314,0;-3.4743,2.9982,0;-1.7393,3.0058,0;4.3198,3.4643,0;-1.7349,2.0006,0;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;;-.8675,1.5031,0;-2.609,3.5097,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;0,1.0056,0;4.341,-.4975,0;5.8247,2.592,0;4.0703,5.6325,0;5.5697,5.6354,0;-3.9015,1.7405,0;3.3174,4.3358,0;-2.5981,.9993,0;6.3225,4.3328,0;-3.9091,3.2451,0;-1.3066,3.2564,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.6187,1.9368,0;-1.1162,1.0694,0;4.7739,-.2474,0;
Duplicates	CHEMBL100144_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100144_p0_t0.sdf