CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07264_t1 (6673)

Formula C₂₂H₁₇Cl₂FN₄O₂

MW 459.31

InChIKey YMUYGRBBEDYUOP-LKHHGCNMNA-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 4.04

logP 5.372

PSA 93.8

MR 117.24

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.02812

PM7_Total_Energy_ev -5265.12385

PM7_Electronic_Energy_ev -42949.07434

PM7_Dipole_Debye 4.16952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 414.7

PM7_COSMO_Volue_cubic_ang 508.3

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.7780834488734834

OPENEYE_Name ~{N}-[(1~{S})-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-5-yl]-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([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)c1[nH]ncc1c1cccc(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/h28-29H

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;s10s11;s3d8;s4;d5s6;s8d15;s12d13;d7;s19;;s14s21;s18;s9s19;d10s23;s20s22;d20;s21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s24;s26;s28;/rC:3.8014,2.3302,0;3.2161,1.5194,0;-4.4696,-.9747,0;-4.7824,-1.9246,0;4.8011,2.2253,0;4.62,.4998,0;;-2.82,-1.5127,0;1.3133,.9518,0;2.8963,-1.7615,0;3.6203,.6047,0;1.0015,0,0;2.5898,-.8097,0;-3.4918,-.765,0;-4.1106,-2.6723,0;5.2155,1.3095,0;-3.126,-2.4701,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.6431,1.8508,0;-2.9517,.8996,0;1.2765,-1.7615,0;.5008,1.5426,0;2.089,-2.3523,0;-2.0006,.591,0;-1.466,2.2385,0;-2.3345,2.802,0;-4.4234,-3.6221,0;6.21,1.2051,0;-2.4576,-3.214,0;3.5973,2.7867,0;2.7188,1.5716,0;-4.8038,-.6028,0;-5.2717,-2.0273,0;5.0938,2.6307,0;4.8221,.0424,0;-.2944,-.4041,0;-2.3311,-1.4078,0;1.789,1.1056,0;3.3719,-1.9158,0;-3.1187,2.0051,0;-2.1675,1.6965,0;-3.4273,1.0539,0;.8008,-1.9154,0;.5,2.0426,0;-1.8964,.102,0;-2.6692,3.1734,0;

Duplicates DB07264_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t1.sdf

Formula	C₂₂H₁₇Cl₂FN₄O₂
MW	459.31
InChIKey	YMUYGRBBEDYUOP-LKHHGCNMNA-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	4.04
logP	5.372
PSA	93.8
MR	117.24
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.02812
PM7_Total_Energy_ev	-5265.12385
PM7_Electronic_Energy_ev	-42949.07434
PM7_Dipole_Debye	4.16952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	414.7
PM7_COSMO_Volue_cubic_ang	508.3
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.7780834488734834
OPENEYE_Name	~{N}-[(1~{S})-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-5-yl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([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)c1[nH]ncc1c1cccc(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/h28-29H
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;s10s11;s3d8;s4;d5s6;s8d15;s12d13;d7;s19;;s14s21;s18;s9s19;d10s23;s20s22;d20;s21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s24;s26;s28;/rC:3.8014,2.3302,0;3.2161,1.5194,0;-4.4696,-.9747,0;-4.7824,-1.9246,0;4.8011,2.2253,0;4.62,.4998,0;;-2.82,-1.5127,0;1.3133,.9518,0;2.8963,-1.7615,0;3.6203,.6047,0;1.0015,0,0;2.5898,-.8097,0;-3.4918,-.765,0;-4.1106,-2.6723,0;5.2155,1.3095,0;-3.126,-2.4701,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.6431,1.8508,0;-2.9517,.8996,0;1.2765,-1.7615,0;.5008,1.5426,0;2.089,-2.3523,0;-2.0006,.591,0;-1.466,2.2385,0;-2.3345,2.802,0;-4.4234,-3.6221,0;6.21,1.2051,0;-2.4576,-3.214,0;3.5973,2.7867,0;2.7188,1.5716,0;-4.8038,-.6028,0;-5.2717,-2.0273,0;5.0938,2.6307,0;4.8221,.0424,0;-.2944,-.4041,0;-2.3311,-1.4078,0;1.789,1.1056,0;3.3719,-1.9158,0;-3.1187,2.0051,0;-2.1675,1.6965,0;-3.4273,1.0539,0;.8008,-1.9154,0;.5,2.0426,0;-1.8964,.102,0;-2.6692,3.1734,0;
Duplicates	DB07264_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07264_t1.sdf