CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06958_p0_t0 (6291)

Formula C₁₆H₂₀ClN₅O₃

MW 365.82

InChIKey SORAKBHHTGVZCS-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.0853

PSA 113.51

MR 102.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.4991

PM7_Total_Energy_ev -4317.65379

PM7_Electronic_Energy_ev -34050.65449

PM7_Dipole_Debye 4.49105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.779

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 356.25

PM7_COSMO_Volue_cubic_ang 415.87

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 7.779

PM7_Energy_Gap_ev 6.986

PM7_Global_Hardness_ev 3.493

PM7_Global_Softness_ev 0.286286859433152

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -0.87325

PM7_Electrophilicity_ev 2.6295156026338393

OPENEYE_Name 5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-piperazin-1-yl-1~{H}-pyrazole-3-carboxamide

SMILES c1c(c(cc(c1Cl)O)O)c2c(c(n[nH]2)C(=O)NCC)N3CCNCC3

Canonical_SMILES CCNC(=O)c1n[nH]c(c1N1CCNCC1)c1cc(Cl)c(cc1O)O

InChI 1/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)/f/h19-20H

InChI_3D 1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)

AuxInfo 1/1/N:15,16,11,12,13,14,1,2,3,7,5,6,8,9,4,10,25,19,21,18,17,20,23,24,22/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;s2;s1d6;s3d4;s4;s9;;;s11;s12;;s15;d9;s8s17;s11s12;s4s13s14;s10s16;d10;s5;s6;s7;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s23;s24;/rC:-1.817,1.5788,0;-3.303,2.9251,0;-1.6065,2.5617,0;.8674,2.5126,0;-2.3505,3.2299,0;-3.5135,1.9422,0;-2.7716,1.2641,0;.0579,3.1023,0;1.6756,3.1014,0;3.339,2.5578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.9843,2.6043,0;5.0338,2.915,0;1.371,4.0543,0;.3664,4.0552,0;.8674,-.4976,0;.8674,1.5126,0;4.0833,3.2256,0;3.5452,1.5793,0;-2.1411,4.2077,0;-4.4659,1.6375,0;-2.981,.2862,0;-1.4449,1.2448,0;-3.6736,3.2608,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.1397,3.0796,0;5.829,2.129,0;6.4596,2.449,0;5.1892,3.3902,0;4.8785,2.4397,0;.0725,4.4597,0;.8674,-.9976,0;3.9802,3.7149,0;-1.6653,4.3615,0;-4.836,1.9737,0;

Duplicates DB06958_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t0.sdf

Formula	C₁₆H₂₀ClN₅O₃
MW	365.82
InChIKey	SORAKBHHTGVZCS-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.0853
PSA	113.51
MR	102.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.4991
PM7_Total_Energy_ev	-4317.65379
PM7_Electronic_Energy_ev	-34050.65449
PM7_Dipole_Debye	4.49105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.779
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	356.25
PM7_COSMO_Volue_cubic_ang	415.87
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	7.779
PM7_Energy_Gap_ev	6.986
PM7_Global_Hardness_ev	3.493
PM7_Global_Softness_ev	0.286286859433152
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-0.87325
PM7_Electrophilicity_ev	2.6295156026338393
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-piperazin-1-yl-1~{H}-pyrazole-3-carboxamide
SMILES	c1c(c(cc(c1Cl)O)O)c2c(c(n[nH]2)C(=O)NCC)N3CCNCC3
Canonical_SMILES	CCNC(=O)c1n[nH]c(c1N1CCNCC1)c1cc(Cl)c(cc1O)O
InChI	1/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)/f/h19-20H
InChI_3D	1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
AuxInfo	1/1/N:15,16,11,12,13,14,1,2,3,7,5,6,8,9,4,10,25,19,21,18,17,20,23,24,22/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;s2;s1d6;s3d4;s4;s9;;;s11;s12;;s15;d9;s8s17;s11s12;s4s13s14;s10s16;d10;s5;s6;s7;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s23;s24;/rC:-1.817,1.5788,0;-3.303,2.9251,0;-1.6065,2.5617,0;.8674,2.5126,0;-2.3505,3.2299,0;-3.5135,1.9422,0;-2.7716,1.2641,0;.0579,3.1023,0;1.6756,3.1014,0;3.339,2.5578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.9843,2.6043,0;5.0338,2.915,0;1.371,4.0543,0;.3664,4.0552,0;.8674,-.4976,0;.8674,1.5126,0;4.0833,3.2256,0;3.5452,1.5793,0;-2.1411,4.2077,0;-4.4659,1.6375,0;-2.981,.2862,0;-1.4449,1.2448,0;-3.6736,3.2608,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.1397,3.0796,0;5.829,2.129,0;6.4596,2.449,0;5.1892,3.3902,0;4.8785,2.4397,0;.0725,4.4597,0;.8674,-.9976,0;3.9802,3.7149,0;-1.6653,4.3615,0;-4.836,1.9737,0;
Duplicates	DB06958_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t0.sdf