CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17099_p0 (13335)

Formula C₂₃H₂₆F₃N₆OP

MW 490.47

InChIKey JDJOUBVVSQDIRC-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.10768

PSA 116.3

MR 130.799

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.89746

PM7_Total_Energy_ev -6162.19559

PM7_Electronic_Energy_ev -53036.35681

PM7_Dipole_Debye 4.7536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 455.41

PM7_COSMO_Volue_cubic_ang 552.19

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.4016411538461537

OPENEYE_Name 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethyl-3-piperidyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile

SMILES C(#N)c1ccc2c(c[nH]c2c1P(=O)(C)C)c3c(cnc(n3)NC4CCC(NC4)(C)C)C(F)(F)F

Canonical_SMILES N#Cc1ccc2c(c1P(=O)(C)C)[nH]cc2c1nc(ncc1C(F)(F)F)N[C@H]1CCC(NC1)(C)C

InChI 1/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/f/h31H

InChI_3D 1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1

AuxInfo 1/1/N:19,20,21,22,2,3,14,15,1,16,5,4,6,17,7,8,9,12,10,11,13,18,23,31,32,33,24,27,25,28,29,26,30,34/E:(1,2)(3,4)(24,25,26)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2;s3;d5s7;d4;d7;d6s10;s8s9;;;s14;;s14s16;s15;s18;s18;;;s9;t1;s4d13;d12s13;s5s10;s16s18;s13s17;;s23;s23;s23;s11s21s22d30;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;s29;/rC:-1.5181,1.8763,0;;.868,-.4978,0;4.292,-2.4247,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;3.9815,-1.4688,0;1.736,1.0058,0;.868,1.5138,0;3.0028,-1.2636,0;2.6421,-2.9607,0;2.2411,-5.6533,0;3.0856,-6.189,0;3.1664,-4.1854,0;2.277,-4.6539,0;3.9749,-5.7205,0;4.5059,-7.388,0;5.7098,-5.4906,0;-.132,2.5138,0;1.868,2.5138,0;5.1507,-.1668,0;-2.3856,2.3738,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;4.0199,-4.7164,0;1.9708,-3.7019,0;.868,3.5138,0;4.4067,.5014,0;5.8948,-.8349,0;5.8189,.5773,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;4.7814,-2.5273,0;3.7858,.5023,0;1.7523,-5.5479,0;2.0515,-6.1159,0;2.7488,-6.5586,0;3.3915,-6.5845,0;3.5009,-3.8139,0;2.8593,-3.7908,0;1.7817,-4.7225,0;4.0295,-7.5397,0;4.9824,-7.2363,0;4.6576,-7.8644,0;5.7755,-5.9862,0;5.6441,-4.9949,0;6.2054,-5.4249,0;-.132,2.0138,0;-.132,3.0138,0;-.632,2.5138,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;2.8483,1.7924,0;4.4622,-4.4834,0;1.482,-3.5965,0;

Duplicates DB17099_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17099_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17099_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17099_p0.sdf

Formula	C₂₃H₂₆F₃N₆OP
MW	490.47
InChIKey	JDJOUBVVSQDIRC-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.10768
PSA	116.3
MR	130.799
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.89746
PM7_Total_Energy_ev	-6162.19559
PM7_Electronic_Energy_ev	-53036.35681
PM7_Dipole_Debye	4.7536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	455.41
PM7_COSMO_Volue_cubic_ang	552.19
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.4016411538461537
OPENEYE_Name	7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethyl-3-piperidyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile
SMILES	C(#N)c1ccc2c(c[nH]c2c1P(=O)(C)C)c3c(cnc(n3)NC4CCC(NC4)(C)C)C(F)(F)F
Canonical_SMILES	N#Cc1ccc2c(c1P(=O)(C)C)[nH]cc2c1nc(ncc1C(F)(F)F)N[C@H]1CCC(NC1)(C)C
InChI	1/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/f/h31H
InChI_3D	1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1
AuxInfo	1/1/N:19,20,21,22,2,3,14,15,1,16,5,4,6,17,7,8,9,12,10,11,13,18,23,31,32,33,24,27,25,28,29,26,30,34/E:(1,2)(3,4)(24,25,26)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2;s3;d5s7;d4;d7;d6s10;s8s9;;;s14;;s14s16;s15;s18;s18;;;s9;t1;s4d13;d12s13;s5s10;s16s18;s13s17;;s23;s23;s23;s11s21s22d30;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;s29;/rC:-1.5181,1.8763,0;;.868,-.4978,0;4.292,-2.4247,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;3.9815,-1.4688,0;1.736,1.0058,0;.868,1.5138,0;3.0028,-1.2636,0;2.6421,-2.9607,0;2.2411,-5.6533,0;3.0856,-6.189,0;3.1664,-4.1854,0;2.277,-4.6539,0;3.9749,-5.7205,0;4.5059,-7.388,0;5.7098,-5.4906,0;-.132,2.5138,0;1.868,2.5138,0;5.1507,-.1668,0;-2.3856,2.3738,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;4.0199,-4.7164,0;1.9708,-3.7019,0;.868,3.5138,0;4.4067,.5014,0;5.8948,-.8349,0;5.8189,.5773,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;4.7814,-2.5273,0;3.7858,.5023,0;1.7523,-5.5479,0;2.0515,-6.1159,0;2.7488,-6.5586,0;3.3915,-6.5845,0;3.5009,-3.8139,0;2.8593,-3.7908,0;1.7817,-4.7225,0;4.0295,-7.5397,0;4.9824,-7.2363,0;4.6576,-7.8644,0;5.7755,-5.9862,0;5.6441,-4.9949,0;6.2054,-5.4249,0;-.132,2.0138,0;-.132,3.0138,0;-.632,2.5138,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;2.8483,1.7924,0;4.4622,-4.4834,0;1.482,-3.5965,0;
Duplicates	DB17099_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17099_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17099_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17099_p0.sdf