CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07010_t1 (6351)

Formula C₂₁H₁₇ClN₄O

MW 376.84

InChIKey PDJZASCRQRBYQS-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.0461

PSA 73.57

MR 106.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.92158

PM7_Total_Energy_ev -4114.4353

PM7_Electronic_Energy_ev -33019.61085

PM7_Dipole_Debye 1.51753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 366.07

PM7_COSMO_Volue_cubic_ang 450.7

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.5786631564088087

OPENEYE_Name ~{N}-benzyl-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-5-yl]-1~{H}-pyrrole-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)c1cn[nH]c1c1c[nH]c(c1)C(=O)NCc1ccccc1

InChI 1/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)/f/h24,26H

InChI_3D 1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,21,11,12,16,13,14,17,15,19,18,20,27,23,25,24,22,26/E:(2,3)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;s10d11;s12s13;d6s7;d8s9;s14d15;d10;s19;s16;s18;s11s19;d12s22;s20s21;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s25;/rC:-5.8152,1.8287,0;-5.0742,2.5003,0;-5.6097,.85,0;3.8014,2.3302,0;3.2161,1.5194,0;-4.1181,2.1901,0;-4.6536,.5398,0;4.8011,2.2253,0;4.62,.4998,0;;1.3133,.9518,0;2.8963,-1.7615,0;3.6203,.6047,0;1.0015,0,0;2.5898,-.8097,0;-3.9029,1.2082,0;5.2155,1.3095,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-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;6.21,1.2051,0;-6.2908,1.983,0;-5.1791,2.9892,0;-5.9816,.5158,0;3.5973,2.7867,0;2.7188,1.5716,0;-3.7477,2.5259,0;-4.5509,.0504,0;5.0938,2.6307,0;4.8221,.0424,0;-.2944,-.4041,0;1.789,1.1056,0;3.3719,-1.9158,0;-2.7974,1.3752,0;-3.106,.424,0;.8008,-1.9154,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates DB07010_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t1.sdf

Formula	C₂₁H₁₇ClN₄O
MW	376.84
InChIKey	PDJZASCRQRBYQS-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.0461
PSA	73.57
MR	106.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.92158
PM7_Total_Energy_ev	-4114.4353
PM7_Electronic_Energy_ev	-33019.61085
PM7_Dipole_Debye	1.51753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	366.07
PM7_COSMO_Volue_cubic_ang	450.7
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.5786631564088087
OPENEYE_Name	~{N}-benzyl-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-5-yl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)c1cn[nH]c1c1c[nH]c(c1)C(=O)NCc1ccccc1
InChI	1/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)/f/h24,26H
InChI_3D	1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,21,11,12,16,13,14,17,15,19,18,20,27,23,25,24,22,26/E:(2,3)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;s10d11;s12s13;d6s7;d8s9;s14d15;d10;s19;s16;s18;s11s19;d12s22;s20s21;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s25;/rC:-5.8152,1.8287,0;-5.0742,2.5003,0;-5.6097,.85,0;3.8014,2.3302,0;3.2161,1.5194,0;-4.1181,2.1901,0;-4.6536,.5398,0;4.8011,2.2253,0;4.62,.4998,0;;1.3133,.9518,0;2.8963,-1.7615,0;3.6203,.6047,0;1.0015,0,0;2.5898,-.8097,0;-3.9029,1.2082,0;5.2155,1.3095,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-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;6.21,1.2051,0;-6.2908,1.983,0;-5.1791,2.9892,0;-5.9816,.5158,0;3.5973,2.7867,0;2.7188,1.5716,0;-3.7477,2.5259,0;-4.5509,.0504,0;5.0938,2.6307,0;4.8221,.0424,0;-.2944,-.4041,0;1.789,1.1056,0;3.3719,-1.9158,0;-2.7974,1.3752,0;-3.106,.424,0;.8008,-1.9154,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	DB07010_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t1.sdf