CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06958_p0_t1 (6292)

Formula C₁₆H₂₁ClN₅O₃

MW 366.83

InChIKey SORAKBHHTGVZCS-XKBHPZBQNA-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 91.68536

PM7_Total_Energy_ev -4324.94565

PM7_Electronic_Energy_ev -34662.5069

PM7_Dipole_Debye 16.32954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.251

PM7_LUMO_Energy_ev -3.5

PM7_COSMO_Area_square_ang 356.32

PM7_COSMO_Volue_cubic_ang 414.85

PM7_Electron_Affinity_ev 3.5

PM7_Ionization_Energy_ev 11.251

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 7.01819123338924

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

SMILES c1c(c(cc(c1Cl)O)O)c2c(c([nH]n2)C(=O)NCC)N3CC[NH2+]CC3

Canonical_SMILES CCNC(=O)c1[nH]nc(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/h18-19,21H/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:15,16,13,14,11,12,1,2,3,7,5,6,8,9,4,10,25,21,20,17,18,19,23,24,22/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;s2;s1d6;s3s4;d4;s9;;;s11;s12;;s15;d8;s9s17;s4s11s12;s10s16;s13s14;d10;s5;s6;s7;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s20;s21;s21;s23;s24;/rC:-1.8129,-1.3095,0;-3.3014,-2.653,0;-1.6042,-2.2928,0;.8674,-2.2476,0;-2.3495,-2.9595,0;-3.5101,-1.6697,0;-2.7669,-.993,0;.0592,-2.8364,0;1.6769,-2.8373,0;2.6279,-2.5284,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.955,-5.1539,0;3.163,-4.1757,0;.3638,-3.7893,0;1.3684,-3.7902,0;.8674,-.4976,0;3.371,-3.1976,0;.8674,1.5126,0;2.836,-1.5503,0;-2.1419,-3.9377,0;-4.462,-1.3633,0;-2.9746,-.0148,0;-1.4403,-.9761,0;-3.6726,-2.988,0;-.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;3.4441,-5.2579,0;2.4659,-5.0499,0;2.851,-5.6429,0;2.6739,-4.0717,0;3.6521,-4.2798,0;1.6623,-4.1947,0;3.8466,-3.0432,0;.5453,1.895,0;1.1895,1.895,0;-1.6664,-4.0924,0;-4.8327,-1.6988,0;

Duplicates DB06958_p0_t1;DB06958_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t1.sdf

Formula	C₁₆H₂₁ClN₅O₃
MW	366.83
InChIKey	SORAKBHHTGVZCS-XKBHPZBQNA-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	91.68536
PM7_Total_Energy_ev	-4324.94565
PM7_Electronic_Energy_ev	-34662.5069
PM7_Dipole_Debye	16.32954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.251
PM7_LUMO_Energy_ev	-3.5
PM7_COSMO_Area_square_ang	356.32
PM7_COSMO_Volue_cubic_ang	414.85
PM7_Electron_Affinity_ev	3.5
PM7_Ionization_Energy_ev	11.251
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	7.01819123338924
OPENEYE_Name	3-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-piperazin-4-ium-1-yl-1~{H}-pyrazole-5-carboxamide
SMILES	c1c(c(cc(c1Cl)O)O)c2c(c([nH]n2)C(=O)NCC)N3CC[NH2+]CC3
Canonical_SMILES	CCNC(=O)c1[nH]nc(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/h18-19,21H/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:15,16,13,14,11,12,1,2,3,7,5,6,8,9,4,10,25,21,20,17,18,19,23,24,22/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2s3;s2;s1d6;s3s4;d4;s9;;;s11;s12;;s15;d8;s9s17;s4s11s12;s10s16;s13s14;d10;s5;s6;s7;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s20;s21;s21;s23;s24;/rC:-1.8129,-1.3095,0;-3.3014,-2.653,0;-1.6042,-2.2928,0;.8674,-2.2476,0;-2.3495,-2.9595,0;-3.5101,-1.6697,0;-2.7669,-.993,0;.0592,-2.8364,0;1.6769,-2.8373,0;2.6279,-2.5284,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.955,-5.1539,0;3.163,-4.1757,0;.3638,-3.7893,0;1.3684,-3.7902,0;.8674,-.4976,0;3.371,-3.1976,0;.8674,1.5126,0;2.836,-1.5503,0;-2.1419,-3.9377,0;-4.462,-1.3633,0;-2.9746,-.0148,0;-1.4403,-.9761,0;-3.6726,-2.988,0;-.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;3.4441,-5.2579,0;2.4659,-5.0499,0;2.851,-5.6429,0;2.6739,-4.0717,0;3.6521,-4.2798,0;1.6623,-4.1947,0;3.8466,-3.0432,0;.5453,1.895,0;1.1895,1.895,0;-1.6664,-4.0924,0;-4.8327,-1.6988,0;
Duplicates	DB06958_p0_t1;DB06958_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06958_p0_t1.sdf