CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11993_p0 (9719)

Formula C₁₉H₂₂ClFN₄O

MW 376.86

InChIKey KYLOBHXXQOZRKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.6005

PSA 41.37

MR 102.267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.84674

PM7_Total_Energy_ev -4401.38991

PM7_Electronic_Energy_ev -35815.40066

PM7_Dipole_Debye 7.16705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 366.14

PM7_COSMO_Volue_cubic_ang 444.48

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.3093009682133725

OPENEYE_Name ~{N}-[(3-chloro-4-fluoro-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide

SMILES c1cc(c(cc1CN(C(=O)c2cn(cn2)C)CC3C4C3CN(C4)C)Cl)F

Canonical_SMILES CN1C[C@@H]2[C@H](C1)[C@H]2CN(C(=O)c1ncn(c1)C)Cc1ccc(c(c1)Cl)F

InChI 1/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3

InChI_3D 1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+

AuxInfo 1/0/N:17,16,1,2,3,18,11,12,19,4,5,6,13,14,15,8,7,9,10,26,25,20,22,21,23,24/E:(7,8)(13,14)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s9;;;s11;s12s13;s13s14;;;s6;s15;d5s9;s4s5s16;s11s12s17;s10s18s19;d10;s7;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:7.525,2.3937,0;8.5106,2.2243,0;7.2261,.6846,0;5.4714,3.7436,0;5.0818,5.3156,0;6.881,1.6287,0;8.8557,1.2802,0;8.2152,.5055,0;4.4737,3.8121,0;3.8309,3.0461,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;6.8216,4.9083,0;-1,0,0;5.1576,1.9327,0;3.53,1.3404,0;4.2328,4.7841,0;5.8506,4.6692,0;;4.1728,2.1064,0;2.8461,3.2198,0;9.8412,1.1108,0;8.5585,-.4337,0;7.3533,2.8634,0;8.8309,2.6082,0;6.9041,.302,0;5.7356,3.3191,0;5.1167,5.8144,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;2.7264,-.3832,0;6.9411,4.4228,0;6.702,5.3938,0;7.3071,5.0278,0;-1,-.5,0;-1,.5,0;-1.5,0,0;5.0708,1.4403,0;5.2445,2.4251,0;3.147,1.6618,0;3.913,1.019,0;

Duplicates DB11993_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11993_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11993_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11993_p0.sdf

Formula	C₁₉H₂₂ClFN₄O
MW	376.86
InChIKey	KYLOBHXXQOZRKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.6005
PSA	41.37
MR	102.267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.84674
PM7_Total_Energy_ev	-4401.38991
PM7_Electronic_Energy_ev	-35815.40066
PM7_Dipole_Debye	7.16705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	366.14
PM7_COSMO_Volue_cubic_ang	444.48
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.3093009682133725
OPENEYE_Name	~{N}-[(3-chloro-4-fluoro-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide
SMILES	c1cc(c(cc1CN(C(=O)c2cn(cn2)C)CC3C4C3CN(C4)C)Cl)F
Canonical_SMILES	CN1C[C@@H]2[C@H](C1)[C@H]2CN(C(=O)c1ncn(c1)C)Cc1ccc(c(c1)Cl)F
InChI	1/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3
InChI_3D	1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+
AuxInfo	1/0/N:17,16,1,2,3,18,11,12,19,4,5,6,13,14,15,8,7,9,10,26,25,20,22,21,23,24/E:(7,8)(13,14)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s9;;;s11;s12s13;s13s14;;;s6;s15;d5s9;s4s5s16;s11s12s17;s10s18s19;d10;s7;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:7.525,2.3937,0;8.5106,2.2243,0;7.2261,.6846,0;5.4714,3.7436,0;5.0818,5.3156,0;6.881,1.6287,0;8.8557,1.2802,0;8.2152,.5055,0;4.4737,3.8121,0;3.8309,3.0461,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;6.8216,4.9083,0;-1,0,0;5.1576,1.9327,0;3.53,1.3404,0;4.2328,4.7841,0;5.8506,4.6692,0;;4.1728,2.1064,0;2.8461,3.2198,0;9.8412,1.1108,0;8.5585,-.4337,0;7.3533,2.8634,0;8.8309,2.6082,0;6.9041,.302,0;5.7356,3.3191,0;5.1167,5.8144,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;2.7264,-.3832,0;6.9411,4.4228,0;6.702,5.3938,0;7.3071,5.0278,0;-1,-.5,0;-1,.5,0;-1.5,0,0;5.0708,1.4403,0;5.2445,2.4251,0;3.147,1.6618,0;3.913,1.019,0;
Duplicates	DB11993_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11993_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11993_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11993_p0.sdf