CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16869 (13166)

Formula C₂₁H₁₉ClN₄O₂

MW 394.86

InChIKey RGYQPQARIQKJKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.4039

PSA 63.03

MR 114.071

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.13967

PM7_Total_Energy_ev -4435.94189

PM7_Electronic_Energy_ev -36637.10823

PM7_Dipole_Debye 6.499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 386.71

PM7_COSMO_Volue_cubic_ang 446.22

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.603791885168751

OPENEYE_Name 2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1~{H}-pyrazolo[4,3-c]pyridine-3,6-dione

SMILES c1ccc(c(c1)n2c(=O)c3c(n(c(=O)cc3[nH]2)C)c4cccc(c4)N(C)C)Cl

Canonical_SMILES Clc1ccccc1n1[nH]c2c(c1=O)c(c1cccc(c1)N(C)C)n(c(=O)c2)C

InChI 1/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

InChI_3D 1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

AuxInfo 1/0/N:20,21,19,2,1,3,4,6,7,5,8,13,9,11,12,16,10,17,15,14,18,28,22,25,24,23,26,27/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4d8;d5;d6s8;d7s10;;s9;d14;d13s15;s13;s15;;;;s16;s10s18s22;s14s17s19;s11s20s21;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:5.7858,.3686,0;6.2909,-.4945,0;1.7363,-4.0055,0;1.7325,-3.0055,0;4.7858,.3685,0;.8662,-4.5089,0;5.791,-1.3665,0;-.0026,-3.0071,0;.8674,-2.5037,0;4.2858,-.5035,0;-.0077,-4.0122,0;4.7859,-1.3755,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;2.6938,-1.3184,0;-1.5143,-1.8829,0;-.8724,-5.513,0;-1.7397,-4.0137,0;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;-.8733,-4.513,0;-.8675,.4975,0;3.0028,-2.2695,0;4.2885,-2.243,0;6.0345,.8024,0;6.7909,-.4923,0;2.1699,-4.2545,0;2.1653,-2.7551,0;4.5351,.8011,0;.8681,-5.0089,0;6.0435,-1.798,0;-.4351,-2.7562,0;.868,1.0079,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;-.3724,-5.5125,0;-1.3724,-5.5134,0;-.8719,-6.013,0;-1.9894,-4.447,0;-1.4901,-3.5805,0;-2.173,-3.7641,0;2.8483,.7865,0;

Duplicates DB16869

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16869.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16869.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16869.sdf

Formula	C₂₁H₁₉ClN₄O₂
MW	394.86
InChIKey	RGYQPQARIQKJKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.4039
PSA	63.03
MR	114.071
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.13967
PM7_Total_Energy_ev	-4435.94189
PM7_Electronic_Energy_ev	-36637.10823
PM7_Dipole_Debye	6.499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	386.71
PM7_COSMO_Volue_cubic_ang	446.22
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.603791885168751
OPENEYE_Name	2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1~{H}-pyrazolo[4,3-c]pyridine-3,6-dione
SMILES	c1ccc(c(c1)n2c(=O)c3c(n(c(=O)cc3[nH]2)C)c4cccc(c4)N(C)C)Cl
Canonical_SMILES	Clc1ccccc1n1[nH]c2c(c1=O)c(c1cccc(c1)N(C)C)n(c(=O)c2)C
InChI	1/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
InChI_3D	1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
AuxInfo	1/0/N:20,21,19,2,1,3,4,6,7,5,8,13,9,11,12,16,10,17,15,14,18,28,22,25,24,23,26,27/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4d8;d5;d6s8;d7s10;;s9;d14;d13s15;s13;s15;;;;s16;s10s18s22;s14s17s19;s11s20s21;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:5.7858,.3686,0;6.2909,-.4945,0;1.7363,-4.0055,0;1.7325,-3.0055,0;4.7858,.3685,0;.8662,-4.5089,0;5.791,-1.3665,0;-.0026,-3.0071,0;.8674,-2.5037,0;4.2858,-.5035,0;-.0077,-4.0122,0;4.7859,-1.3755,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;2.6938,-1.3184,0;-1.5143,-1.8829,0;-.8724,-5.513,0;-1.7397,-4.0137,0;2.6938,.311,0;3.2858,-.5036,0;0,-1.0058,0;-.8733,-4.513,0;-.8675,.4975,0;3.0028,-2.2695,0;4.2885,-2.243,0;6.0345,.8024,0;6.7909,-.4923,0;2.1699,-4.2545,0;2.1653,-2.7551,0;4.5351,.8011,0;.8681,-5.0089,0;6.0435,-1.798,0;-.4351,-2.7562,0;.868,1.0079,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;-.3724,-5.5125,0;-1.3724,-5.5134,0;-.8719,-6.013,0;-1.9894,-4.447,0;-1.4901,-3.5805,0;-2.173,-3.7641,0;2.8483,.7865,0;
Duplicates	DB16869
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16869.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16869.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16869.sdf