CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03980 (4272)

Formula C₁₇H₁₆FN₅

MW 309.35

InChIKey DFEYXQGDDCDXJK-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.7196

PSA 69.62

MR 86.6204

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.61405

PM7_Total_Energy_ev -3698.79157

PM7_Electronic_Energy_ev -27051.92609

PM7_Dipole_Debye 5.98796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 321.01

PM7_COSMO_Volue_cubic_ang 367.29

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.8596575309240846

OPENEYE_Name 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

SMILES c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F

Canonical_SMILES Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N)CC1CC1

InChI 1/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)/f/h19H2

InChI_3D 1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,17,7,16,8,9,10,11,12,13,23,22,18,19,20,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;s14;s14s15;s16;s6d13;d7s11;d10s13;s7s12s17;s13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s22;s22;/rC:4.084,-2.2093,0;3.545,-.5602,0;5.0395,-1.8971,0;4.5005,-.2479,0;;0,1.0051,0;.3675,-3.0381,0;3.3416,-1.5393,0;5.2526,-.9148,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;1.7348,1.0051,0;-3.03,-2.114,0;-3.5593,-1.2656,0;-2.558,-1.2303,0;-.8943,-1.773,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;3.2529,1.8757,0;6.2031,-.6041,0;3.9802,-2.6984,0;3.1724,-.2268,0;5.4106,-2.2321,0;4.6022,.2416,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-3.4431,0;-3.402,-2.4482,0;-2.6365,-2.4224,0;-3.6632,-.7765,0;-4.023,-1.4527,0;-2.4882,-.7352,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB03980

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03980.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03980.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03980.sdf

Formula	C₁₇H₁₆FN₅
MW	309.35
InChIKey	DFEYXQGDDCDXJK-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.7196
PSA	69.62
MR	86.6204
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.61405
PM7_Total_Energy_ev	-3698.79157
PM7_Electronic_Energy_ev	-27051.92609
PM7_Dipole_Debye	5.98796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	321.01
PM7_COSMO_Volue_cubic_ang	367.29
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.8596575309240846
OPENEYE_Name	4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F
Canonical_SMILES	Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N)CC1CC1
InChI	1/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)/f/h19H2
InChI_3D	1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,17,7,16,8,9,10,11,12,13,23,22,18,19,20,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;s14;s14s15;s16;s6d13;d7s11;d10s13;s7s12s17;s13;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s22;s22;/rC:4.084,-2.2093,0;3.545,-.5602,0;5.0395,-1.8971,0;4.5005,-.2479,0;;0,1.0051,0;.3675,-3.0381,0;3.3416,-1.5393,0;5.2526,-.9148,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;1.7348,1.0051,0;-3.03,-2.114,0;-3.5593,-1.2656,0;-2.558,-1.2303,0;-.8943,-1.773,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;3.2529,1.8757,0;6.2031,-.6041,0;3.9802,-2.6984,0;3.1724,-.2268,0;5.4106,-2.2321,0;4.6022,.2416,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-3.4431,0;-3.402,-2.4482,0;-2.6365,-2.4224,0;-3.6632,-.7765,0;-4.023,-1.4527,0;-2.4882,-.7352,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB03980
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03980.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03980.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03980.sdf