CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12588 (10362)

Formula C₁₄H₁₄ClFN₈

MW 348.77

InChIKey PDOQBOJDRPLBQU-XUWSGZCTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.1533

PSA 104.3

MR 87.8451

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.34775

PM7_Total_Energy_ev -4128.55453

PM7_Electronic_Energy_ev -29499.16397

PM7_Dipole_Debye 4.70251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 348.82

PM7_COSMO_Volue_cubic_ang 381.21

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.938304188481675

OPENEYE_Name 5-chloro-~{N}2-[(1~{S})-1-(5-fluoropyrimidin-2-yl)ethyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrimidine-2,4-diamine

SMILES c1c([nH]nc1Nc2c(cnc(n2)NC(c3ncc(cn3)F)C)Cl)C

Canonical_SMILES Fc1cnc(nc1)[C@@H](Nc1ncc(c(n1)Nc1n[nH]c(c1)C)Cl)C

InChI 1/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/f/h20-21,23H

InChI_3D 1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,7,14,5,6,8,10,9,11,24,23,15,16,17,22,21,18,20,19/E:(4,5)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNNNNNFClHHHHHHHHHHHHHH/rB:;;;d2s3;d4;d1;s1;s6;;;s7;;s10s13;s2d10;d3s10;s4d11;d9s11;d8;s7s19;s8s9;s11s14;s5;s6;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s20;s21;s22;/rC:2.1976,7.614,0;0,1.0051,0;.8674,-.4976,0;4.1097,4.102,0;;3.6071,4.9725,0;2.9416,8.2845,0;2.6071,6.7018,0;2.6071,4.9697,0;1.7348,1.0051,0;2.6073,3.2346,0;2.8355,9.2788,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;3.6122,3.2288,0;2.1047,4.1051,0;3.6023,6.8033,0;3.8104,7.7861,0;2.1071,5.8357,0;2.1048,2.3701,0;-.8653,-.5012,0;4.1059,5.8392,0;1.7084,7.7171,0;-.4337,1.2538,0;.8674,-.9976,0;4.6097,4.1035,0;3.3327,9.3319,0;2.3383,9.2257,0;2.7824,9.776,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.036,1.7513,0;4.2668,7.9903,0;1.6071,5.8357,0;1.6048,2.3715,0;

Duplicates DB12588

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12588.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12588.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12588.sdf

Formula	C₁₄H₁₄ClFN₈
MW	348.77
InChIKey	PDOQBOJDRPLBQU-XUWSGZCTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.1533
PSA	104.3
MR	87.8451
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.34775
PM7_Total_Energy_ev	-4128.55453
PM7_Electronic_Energy_ev	-29499.16397
PM7_Dipole_Debye	4.70251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	348.82
PM7_COSMO_Volue_cubic_ang	381.21
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.938304188481675
OPENEYE_Name	5-chloro-~{N}2-[(1~{S})-1-(5-fluoropyrimidin-2-yl)ethyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILES	c1c([nH]nc1Nc2c(cnc(n2)NC(c3ncc(cn3)F)C)Cl)C
Canonical_SMILES	Fc1cnc(nc1)[C@@H](Nc1ncc(c(n1)Nc1n[nH]c(c1)C)Cl)C
InChI	1/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/f/h20-21,23H
InChI_3D	1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,7,14,5,6,8,10,9,11,24,23,15,16,17,22,21,18,20,19/E:(4,5)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNNNNNFClHHHHHHHHHHHHHH/rB:;;;d2s3;d4;d1;s1;s6;;;s7;;s10s13;s2d10;d3s10;s4d11;d9s11;d8;s7s19;s8s9;s11s14;s5;s6;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s20;s21;s22;/rC:2.1976,7.614,0;0,1.0051,0;.8674,-.4976,0;4.1097,4.102,0;;3.6071,4.9725,0;2.9416,8.2845,0;2.6071,6.7018,0;2.6071,4.9697,0;1.7348,1.0051,0;2.6073,3.2346,0;2.8355,9.2788,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;3.6122,3.2288,0;2.1047,4.1051,0;3.6023,6.8033,0;3.8104,7.7861,0;2.1071,5.8357,0;2.1048,2.3701,0;-.8653,-.5012,0;4.1059,5.8392,0;1.7084,7.7171,0;-.4337,1.2538,0;.8674,-.9976,0;4.6097,4.1035,0;3.3327,9.3319,0;2.3383,9.2257,0;2.7824,9.776,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.036,1.7513,0;4.2668,7.9903,0;1.6071,5.8357,0;1.6048,2.3715,0;
Duplicates	DB12588
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12588.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12588.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12588.sdf