CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14943_p0 (12133)

Formula C₂₄H₂₃F₃N₄O

MW 440.47

InChIKey VRQXRVAKPDCRCI-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.8174

PSA 80.9

MR 115.958

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.41138

PM7_Total_Energy_ev -5695.07913

PM7_Electronic_Energy_ev -48988.52111

PM7_Dipole_Debye 5.48017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 402.15

PM7_COSMO_Volue_cubic_ang 520.9

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.5011426911157026

OPENEYE_Name ~{N}-[4-[(1~{R},3~{S},5~{S})-3-amino-5-methyl-cyclohexyl]-3-pyridyl]-6-(2,6-difluorophenyl)-5-fluoro-pyridine-2-carboxamide

SMILES c1cc(c(c(c1)F)c2c(ccc(n2)C(=O)Nc3cnccc3C4CC(CC(C4)N)C)F)F

Canonical_SMILES C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cccc1F)F

InChI 1/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,18,20,19,8,22,21,23,10,12,13,14,16,11,9,15,17,30,31,32,27,25,26,28,29/E:(3,4)(17,18)(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;s6;s8d10;s2d9;d3s9;s4;s9d14;s5;s16;;;;s10s18s19;s18s20;s19s20;s22;s7d8;s15d16;s23;s11s17;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s27;s27;s28;/rC:3.47,3.0053,0;2.6025,3.5028,0;3.47,2.0001,0;;-.8675,.4975,0;-3.4752,4.9988,0;-4.345,4.4949,0;-3.4752,2.9937,0;1.735,2.0001,0;-2.6098,4.4976,0;-2.6054,3.4976,0;1.735,3.0053,0;2.6025,1.4924,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;-1.7388,6.1406,0;-.1063,5.5528,0;-.4134,7.2604,0;-1.0956,5.3749,0;-1.4028,7.0825,0;.2398,6.4965,0;-1.4105,8.8325,0;-4.3494,3.4898,0;0,2.0104,0;1.7566,5.6237,0;-1.7379,3.0001,0;-2.5995,1.4976,0;.8697,3.5066,0;2.6025,.4924,0;1.7328,-.0038,0;3.9026,3.256,0;2.6025,4.0028,0;3.9037,1.7514,0;0,-.5,0;-1.3001,.2469,0;-3.4752,5.4988,0;-4.7776,4.7456,0;-3.473,2.4937,0;-2.1729,6.3887,0;-2.0593,5.7568,0;-.1056,5.0528,0;.3861,5.4658,0;.0177,7.5136,0;-.587,7.7293,0;-.9234,4.9055,0;-1.8956,7.1667,0;.5591,6.8813,0;-1.9105,8.8303,0;-.9105,8.8347,0;-1.4127,9.3324,0;1.7574,5.1237,0;2.1893,5.8744,0;-1.3057,3.2514,0;

Duplicates DB14943_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p0.sdf

Formula	C₂₄H₂₃F₃N₄O
MW	440.47
InChIKey	VRQXRVAKPDCRCI-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.8174
PSA	80.9
MR	115.958
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.41138
PM7_Total_Energy_ev	-5695.07913
PM7_Electronic_Energy_ev	-48988.52111
PM7_Dipole_Debye	5.48017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	402.15
PM7_COSMO_Volue_cubic_ang	520.9
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.5011426911157026
OPENEYE_Name	~{N}-[4-[(1~{R},3~{S},5~{S})-3-amino-5-methyl-cyclohexyl]-3-pyridyl]-6-(2,6-difluorophenyl)-5-fluoro-pyridine-2-carboxamide
SMILES	c1cc(c(c(c1)F)c2c(ccc(n2)C(=O)Nc3cnccc3C4CC(CC(C4)N)C)F)F
Canonical_SMILES	C[C@@H]1C[C@H](N)C[C@@H](C1)c1ccncc1NC(=O)c1ccc(c(n1)c1c(F)cccc1F)F
InChI	1/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,18,20,19,8,22,21,23,10,12,13,14,16,11,9,15,17,30,31,32,27,25,26,28,29/E:(3,4)(17,18)(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;s6;s8d10;s2d9;d3s9;s4;s9d14;s5;s16;;;;s10s18s19;s18s20;s19s20;s22;s7d8;s15d16;s23;s11s17;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s27;s27;s28;/rC:3.47,3.0053,0;2.6025,3.5028,0;3.47,2.0001,0;;-.8675,.4975,0;-3.4752,4.9988,0;-4.345,4.4949,0;-3.4752,2.9937,0;1.735,2.0001,0;-2.6098,4.4976,0;-2.6054,3.4976,0;1.735,3.0053,0;2.6025,1.4924,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;-1.7388,6.1406,0;-.1063,5.5528,0;-.4134,7.2604,0;-1.0956,5.3749,0;-1.4028,7.0825,0;.2398,6.4965,0;-1.4105,8.8325,0;-4.3494,3.4898,0;0,2.0104,0;1.7566,5.6237,0;-1.7379,3.0001,0;-2.5995,1.4976,0;.8697,3.5066,0;2.6025,.4924,0;1.7328,-.0038,0;3.9026,3.256,0;2.6025,4.0028,0;3.9037,1.7514,0;0,-.5,0;-1.3001,.2469,0;-3.4752,5.4988,0;-4.7776,4.7456,0;-3.473,2.4937,0;-2.1729,6.3887,0;-2.0593,5.7568,0;-.1056,5.0528,0;.3861,5.4658,0;.0177,7.5136,0;-.587,7.7293,0;-.9234,4.9055,0;-1.8956,7.1667,0;.5591,6.8813,0;-1.9105,8.8303,0;-.9105,8.8347,0;-1.4127,9.3324,0;1.7574,5.1237,0;2.1893,5.8744,0;-1.3057,3.2514,0;
Duplicates	DB14943_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14943_p0.sdf