CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12659 (10435)

Formula C₂₄H₁₆F₄N₄O₂

MW 468.42

InChIKey VKCPFWKTFZAOTO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.58498

PSA 86.09

MR 116.893

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.55876

PM7_Total_Energy_ev -6361.46002

PM7_Electronic_Energy_ev -52915.61301

PM7_Dipole_Debye 7.67318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 411.2

PM7_COSMO_Volue_cubic_ang 508.99

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.419626245348698

OPENEYE_Name (3~{S},4~{S})-~{N}-(3-cyano-4-fluoro-phenyl)-1-oxo-3-(3-pyridyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

SMILES C(#N)c1cc(ccc1F)NC(=O)C2c3ccccc3C(=O)N(C2c4cccnc4)CC(F)(F)F

Canonical_SMILES N#Cc1cc(ccc1F)NC(=O)[C@H]1c2ccccc2C(=O)N([C@@H]1c1cccnc1)CC(F)(F)F

InChI 1/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/f/h31H

InChI_3D 1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1

AuxInfo 1/1/N:3,2,4,7,6,5,8,9,11,10,1,12,23,15,13,17,16,14,18,21,22,20,19,24,31,32,33,34,25,26,28,27,30,29/E:(26,27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;d8;;s4;;s1s10;d5;s7d12;d6s14;s8d10;s9d13;s14;;s16s20;s15s21;;s23;t1;d11s12;s19s22s23;s17s20;d19;d20;s18;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s23;s28;/rC:6.6233,-3.9929,0;0,1.0089,0;;6.8319,-.3165,0;.8707,1.5185,0;.8707,-.4993,0;5.8454,-.4808,0;3.6607,-4.4968,0;4.3022,-5.2707,0;4.9965,-3.3896,0;7.1819,.6258,0;5.5555,1.23,0;5.638,-4.1635,0;1.7414,1.0089,0;5.2055,.2877,0;1.7371,0,0;4.0111,-3.5602,0;5.2941,-5.108,0;2.6125,1.5125,0;3.7207,-1.8526,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3535,1.4968,0;5.2222,1.9921,0;7.6087,-3.8223,0;6.5455,1.4038,0;3.4848,1.0014,0;3.373,-2.7903,0;2.6154,2.5125,0;4.7065,-1.6849,0;5.9322,-5.8779,0;4.7268,2.8608,0;5.7175,1.1235,0;6.0908,2.4875,0;-.4338,1.2576,0;-.4326,-.2506,0;7.1502,-.7021,0;.8707,2.0185,0;.8712,-.9993,0;5.6713,-.9495,0;3.1677,-4.5799,0;4.127,-5.739,0;5.1697,-2.9205,0;7.6751,.7079,0;5.2355,1.6142,0;2.2806,-.8867,0;3.6487,-.4782,0;4.6012,1.0624,0;4.1058,1.9311,0;2.8801,-2.8741,0;

Duplicates DB12659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12659.sdf

Formula	C₂₄H₁₆F₄N₄O₂
MW	468.42
InChIKey	VKCPFWKTFZAOTO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.58498
PSA	86.09
MR	116.893
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.55876
PM7_Total_Energy_ev	-6361.46002
PM7_Electronic_Energy_ev	-52915.61301
PM7_Dipole_Debye	7.67318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	411.2
PM7_COSMO_Volue_cubic_ang	508.99
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.419626245348698
OPENEYE_Name	(3~{S},4~{S})-~{N}-(3-cyano-4-fluoro-phenyl)-1-oxo-3-(3-pyridyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILES	C(#N)c1cc(ccc1F)NC(=O)C2c3ccccc3C(=O)N(C2c4cccnc4)CC(F)(F)F
Canonical_SMILES	N#Cc1cc(ccc1F)NC(=O)[C@H]1c2ccccc2C(=O)N([C@@H]1c1cccnc1)CC(F)(F)F
InChI	1/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/f/h31H
InChI_3D	1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
AuxInfo	1/1/N:3,2,4,7,6,5,8,9,11,10,1,12,23,15,13,17,16,14,18,21,22,20,19,24,31,32,33,34,25,26,28,27,30,29/E:(26,27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;d8;;s4;;s1s10;d5;s7d12;d6s14;s8d10;s9d13;s14;;s16s20;s15s21;;s23;t1;d11s12;s19s22s23;s17s20;d19;d20;s18;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s23;s28;/rC:6.6233,-3.9929,0;0,1.0089,0;;6.8319,-.3165,0;.8707,1.5185,0;.8707,-.4993,0;5.8454,-.4808,0;3.6607,-4.4968,0;4.3022,-5.2707,0;4.9965,-3.3896,0;7.1819,.6258,0;5.5555,1.23,0;5.638,-4.1635,0;1.7414,1.0089,0;5.2055,.2877,0;1.7371,0,0;4.0111,-3.5602,0;5.2941,-5.108,0;2.6125,1.5125,0;3.7207,-1.8526,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3535,1.4968,0;5.2222,1.9921,0;7.6087,-3.8223,0;6.5455,1.4038,0;3.4848,1.0014,0;3.373,-2.7903,0;2.6154,2.5125,0;4.7065,-1.6849,0;5.9322,-5.8779,0;4.7268,2.8608,0;5.7175,1.1235,0;6.0908,2.4875,0;-.4338,1.2576,0;-.4326,-.2506,0;7.1502,-.7021,0;.8707,2.0185,0;.8712,-.9993,0;5.6713,-.9495,0;3.1677,-4.5799,0;4.127,-5.739,0;5.1697,-2.9205,0;7.6751,.7079,0;5.2355,1.6142,0;2.2806,-.8867,0;3.6487,-.4782,0;4.6012,1.0624,0;4.1058,1.9311,0;2.8801,-2.8741,0;
Duplicates	DB12659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12659.sdf