CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06958_p7_t0 (6293)

Formula C₁₆H₂₁ClN₅O₃

MW 366.83

InChIKey SORAKBHHTGVZCS-FTLPZXAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.2995

PSA 118.09

MR 103.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.29876

PM7_Total_Energy_ev -4325.17235

PM7_Electronic_Energy_ev -34526.06932

PM7_Dipole_Debye 12.51919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -3.418

PM7_COSMO_Area_square_ang 357.16

PM7_COSMO_Volue_cubic_ang 418.33

PM7_Electron_Affinity_ev 3.418

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -7.33

PM7_Electronigativity_ev 7.33

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 6.867190695296523

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

SMILES c1c(c(cc(c1Cl)O)O)c2c(c(n[nH]2)C(=O)NCC)N3CC[NH2+]CC3

Canonical_SMILES CCNC(=O)c1n[nH]c(c1N1CC[NH2+]CC1)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)/p+1/fC16H21ClN5O3/h18-20H/q+1

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)/p+1

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:46nCCCCCCCCCCCCCCCCNNN+NNOOOClHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-1.817,-2.3189,0;-3.303,-3.6652,0;-1.6065,-3.3018,0;.8674,-3.2527,0;-2.3505,-3.97,0;-3.5135,-2.6823,0;-2.7716,-2.0042,0;.0579,-3.8424,0;1.6756,-3.8415,0;2.6261,-3.5308,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;5.2715,-3.5774,0;4.3209,-3.888,0;1.371,-4.7944,0;.3664,-4.7953,0;.8674,.5075,0;.8674,-1.5027,0;3.3704,-4.1987,0;2.8323,-2.5523,0;-2.1411,-4.9478,0;-4.4659,-2.3776,0;-2.981,-1.0263,0;-1.4449,-1.9849,0;-3.6736,-4.0009,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;5.4268,-4.0526,0;5.7467,-3.4221,0;5.1161,-3.1021,0;4.1656,-3.4128,0;4.4763,-4.3633,0;.0725,-5.1998,0;.5453,.8899,0;3.2673,-4.688,0;-1.6653,-5.1016,0;-4.836,-2.7138,0;1.1895,.8899,0;

Duplicates DB06958_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p7_t0.sdf

Formula	C₁₆H₂₁ClN₅O₃
MW	366.83
InChIKey	SORAKBHHTGVZCS-FTLPZXAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.2995
PSA	118.09
MR	103.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.29876
PM7_Total_Energy_ev	-4325.17235
PM7_Electronic_Energy_ev	-34526.06932
PM7_Dipole_Debye	12.51919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-3.418
PM7_COSMO_Area_square_ang	357.16
PM7_COSMO_Volue_cubic_ang	418.33
PM7_Electron_Affinity_ev	3.418
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-7.33
PM7_Electronigativity_ev	7.33
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	6.867190695296523
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-piperazin-4-ium-1-yl-1~{H}-pyrazole-3-carboxamide
SMILES	c1c(c(cc(c1Cl)O)O)c2c(c(n[nH]2)C(=O)NCC)N3CC[NH2+]CC3
Canonical_SMILES	CCNC(=O)c1n[nH]c(c1N1CC[NH2+]CC1)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)/p+1/fC16H21ClN5O3/h18-20H/q+1
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)/p+1
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:46nCCCCCCCCCCCCCCCCNNN+NNOOOClHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-1.817,-2.3189,0;-3.303,-3.6652,0;-1.6065,-3.3018,0;.8674,-3.2527,0;-2.3505,-3.97,0;-3.5135,-2.6823,0;-2.7716,-2.0042,0;.0579,-3.8424,0;1.6756,-3.8415,0;2.6261,-3.5308,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;5.2715,-3.5774,0;4.3209,-3.888,0;1.371,-4.7944,0;.3664,-4.7953,0;.8674,.5075,0;.8674,-1.5027,0;3.3704,-4.1987,0;2.8323,-2.5523,0;-2.1411,-4.9478,0;-4.4659,-2.3776,0;-2.981,-1.0263,0;-1.4449,-1.9849,0;-3.6736,-4.0009,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;5.4268,-4.0526,0;5.7467,-3.4221,0;5.1161,-3.1021,0;4.1656,-3.4128,0;4.4763,-4.3633,0;.0725,-5.1998,0;.5453,.8899,0;3.2673,-4.688,0;-1.6653,-5.1016,0;-4.836,-2.7138,0;1.1895,.8899,0;
Duplicates	DB06958_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p7_t0.sdf