CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07264_t0 (6672)

Formula C₂₂H₁₇Cl₂FN₄O₂

MW 459.31

InChIKey YMUYGRBBEDYUOP-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.372

PSA 93.8

MR 117.24

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.93576

PM7_Total_Energy_ev -5265.10895

PM7_Electronic_Energy_ev -43094.27391

PM7_Dipole_Debye 5.11179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 409.55

PM7_COSMO_Volue_cubic_ang 508.37

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.679137420718816

OPENEYE_Name ~{N}-[(1~{S})-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-3-yl]-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)NC(c4ccc(c(c4)Cl)F)CO

Canonical_SMILES OC[C@H](c1ccc(c(c1)Cl)F)NC(=O)c1[nH]cc(c1)c1n[nH]cc1c1cccc(c1)Cl

InChI 1/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/f/h27-28H

InChI_3D 1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1

AuxInfo 1/1/N:1,2,5,3,4,6,8,7,9,10,21,11,14,12,16,13,17,15,19,22,18,20,30,31,29,24,25,26,23,28,27/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;s2d6;s7d9;d10s11;s3d8;s4;d5s6;s8d15;s12s13;d7;s19;;s14s21;d18;s9s19;s10s23;s20s22;d20;s21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s24;s25;s26;s28;/rC:-1.5535,-3.5829,0;-.6028,-3.2726,0;-5.3602,.7713,0;-6.3127,1.0758,0;-2.2995,-2.9092,0;-1.1367,-1.6216,0;;-4.8271,2.4226,0;1.3133,.9518,0;2.0846,-2.3494,0;-.3906,-2.2953,0;1.0015,0,0;1.2753,-1.7594,0;-4.6163,1.4397,0;-6.5235,2.0587,0;-2.0949,-1.9251,0;-5.7818,2.737,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.6431,1.8508,0;-2.9517,.8996,0;2.5887,-.8079,0;.5008,1.5426,0;2.8972,-1.7639,0;-2.0006,.591,0;-1.466,2.2385,0;-2.3345,2.802,0;-7.4761,2.3631,0;-2.837,-1.2549,0;-5.9916,3.7148,0;-1.6575,-4.072,0;-.2318,-3.6077,0;-5.2553,.2825,0;-6.6832,.74,0;-2.7748,-3.0644,0;-1.0305,-1.133,0;-.2944,-.4041,0;-4.4552,2.7567,0;1.789,1.1056,0;2.0831,-2.8494,0;-3.1187,2.0051,0;-2.1675,1.6965,0;-3.106,.424,0;.5,2.0426,0;3.3723,-1.9199,0;-1.8964,.102,0;-2.6692,3.1734,0;

Duplicates DB07264_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t0.sdf

Formula	C₂₂H₁₇Cl₂FN₄O₂
MW	459.31
InChIKey	YMUYGRBBEDYUOP-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.372
PSA	93.8
MR	117.24
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.93576
PM7_Total_Energy_ev	-5265.10895
PM7_Electronic_Energy_ev	-43094.27391
PM7_Dipole_Debye	5.11179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	409.55
PM7_COSMO_Volue_cubic_ang	508.37
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.679137420718816
OPENEYE_Name	~{N}-[(1~{S})-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-3-yl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)NC(c4ccc(c(c4)Cl)F)CO
Canonical_SMILES	OC[C@H](c1ccc(c(c1)Cl)F)NC(=O)c1[nH]cc(c1)c1n[nH]cc1c1cccc(c1)Cl
InChI	1/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/f/h27-28H
InChI_3D	1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
AuxInfo	1/1/N:1,2,5,3,4,6,8,7,9,10,21,11,14,12,16,13,17,15,19,22,18,20,30,31,29,24,25,26,23,28,27/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;s2d6;s7d9;d10s11;s3d8;s4;d5s6;s8d15;s12s13;d7;s19;;s14s21;d18;s9s19;s10s23;s20s22;d20;s21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s24;s25;s26;s28;/rC:-1.5535,-3.5829,0;-.6028,-3.2726,0;-5.3602,.7713,0;-6.3127,1.0758,0;-2.2995,-2.9092,0;-1.1367,-1.6216,0;;-4.8271,2.4226,0;1.3133,.9518,0;2.0846,-2.3494,0;-.3906,-2.2953,0;1.0015,0,0;1.2753,-1.7594,0;-4.6163,1.4397,0;-6.5235,2.0587,0;-2.0949,-1.9251,0;-5.7818,2.737,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.6431,1.8508,0;-2.9517,.8996,0;2.5887,-.8079,0;.5008,1.5426,0;2.8972,-1.7639,0;-2.0006,.591,0;-1.466,2.2385,0;-2.3345,2.802,0;-7.4761,2.3631,0;-2.837,-1.2549,0;-5.9916,3.7148,0;-1.6575,-4.072,0;-.2318,-3.6077,0;-5.2553,.2825,0;-6.6832,.74,0;-2.7748,-3.0644,0;-1.0305,-1.133,0;-.2944,-.4041,0;-4.4552,2.7567,0;1.789,1.1056,0;2.0831,-2.8494,0;-3.1187,2.0051,0;-2.1675,1.6965,0;-3.106,.424,0;.5,2.0426,0;3.3723,-1.9199,0;-1.8964,.102,0;-2.6692,3.1734,0;
Duplicates	DB07264_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t0.sdf