CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14918_p7 (12115)

Formula C₂₂H₂₈N₅O₂

MW 394.5

InChIKey STWTUEAWRAIWJG-FBJVIDHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.4703

PSA 100.53

MR 117.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.28976

PM7_Total_Energy_ev -4594.21127

PM7_Electronic_Energy_ev -39009.31872

PM7_Dipole_Debye 24.30684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.711

PM7_LUMO_Energy_ev -3.137

PM7_COSMO_Area_square_ang 419.02

PM7_COSMO_Volue_cubic_ang 486.09

PM7_Electron_Affinity_ev 3.137

PM7_Ionization_Energy_ev 10.711

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -6.924

PM7_Electronigativity_ev 6.924

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 6.329782941642461

OPENEYE_Name 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxypyridazin-3-yl]phenol

SMILES c1cc(c(cc1c2cn[nH]c2)O)c3ccc(nn3)OC4CC([NH2+]C(C4)(C)C)(C)C

Canonical_SMILES Oc1cc(ccc1c1ccc(nn1)OC1CC(C)(C)[NH2+]C(C1)(C)C)c1c[nH]nc1

InChI 1/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)/p+1/fC22H28N5O2/h23,27H/q+1

InChI_3D 1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)/p+1

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,14,15,6,7,8,10,16,9,12,11,13,17,18,23,26,24,25,27,28,29/E:(1,2,3,4)(10,11)(12,13)(21,22)(23,24)/F:19,20,21,22,1,2,3,4,5,14,15,7,6,8,10,16,9,12,11,13,17,18,26,23,24,25,27,28,29/E:(1,2,3,4)(10,11)(21,22)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s2;s6d7s8;s5d9;s3s9;s4;;;s14s15;s14;s15;s17;s17;s18;s18;d6;d12;d13s24;s7s23;s17s18;s11;s13s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s27;/rC:-2.6026,1.4924,0;-1.735,.9949,0;;.8674,-.4976,0;-1.7437,3.0001,0;-3.594,3.9796,0;-4.3934,2.5732,0;-2.6113,2.4924,0;-.8675,1.5026,0;-3.481,2.9861,0;-.8674,2.5077,0;0,1.0051,0;1.7348,0,0;4.7578,1.1394,0;4.4558,-.5691,0;4.1169,.3717,0;5.7476,.9644,0;5.4457,-.7441,0;5.7449,2.7144,0;7.47,1.2744,0;6.9574,-1.6257,0;4.8432,-2.3871,0;-4.5731,4.1851,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0698,3.3119,0;6.0966,.0218,0;-.0043,3.0128,0;2.6001,-.5012,0;-3.0341,1.2399,0;-1.7329,.4949,0;-.4327,-.2506,0;.8674,-.9976,0;-1.7481,3.5,0;-3.2243,4.3162,0;-4.4939,2.0834,0;4.3244,1.3887,0;4.9285,1.6093,0;4.4551,-1.0691,0;3.9632,-.6548,0;3.7953,.7546,0;6.2449,2.7152,0;5.2449,2.7136,0;5.7442,3.2144,0;7.3814,1.7664,0;7.5585,.7823,0;7.9621,1.3629,0;7.2093,-1.1938,0;6.7055,-2.0576,0;7.3893,-1.8776,0;5.3126,-2.5593,0;4.6711,-2.8566,0;4.3738,-2.215,0;-5.5667,3.256,0;6.5292,.2725,0;.4301,2.7653,0;6.4171,-.362,0;

Duplicates DB14918_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p7.sdf

Formula	C₂₂H₂₈N₅O₂
MW	394.5
InChIKey	STWTUEAWRAIWJG-FBJVIDHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.4703
PSA	100.53
MR	117.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.28976
PM7_Total_Energy_ev	-4594.21127
PM7_Electronic_Energy_ev	-39009.31872
PM7_Dipole_Debye	24.30684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.711
PM7_LUMO_Energy_ev	-3.137
PM7_COSMO_Area_square_ang	419.02
PM7_COSMO_Volue_cubic_ang	486.09
PM7_Electron_Affinity_ev	3.137
PM7_Ionization_Energy_ev	10.711
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-6.924
PM7_Electronigativity_ev	6.924
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	6.329782941642461
OPENEYE_Name	5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxypyridazin-3-yl]phenol
SMILES	c1cc(c(cc1c2cn[nH]c2)O)c3ccc(nn3)OC4CC([NH2+]C(C4)(C)C)(C)C
Canonical_SMILES	Oc1cc(ccc1c1ccc(nn1)OC1CC(C)(C)[NH2+]C(C1)(C)C)c1c[nH]nc1
InChI	1/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)/p+1/fC22H28N5O2/h23,27H/q+1
InChI_3D	1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)/p+1
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,14,15,6,7,8,10,16,9,12,11,13,17,18,23,26,24,25,27,28,29/E:(1,2,3,4)(10,11)(12,13)(21,22)(23,24)/F:19,20,21,22,1,2,3,4,5,14,15,7,6,8,10,16,9,12,11,13,17,18,26,23,24,25,27,28,29/E:(1,2,3,4)(10,11)(21,22)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s2;s6d7s8;s5d9;s3s9;s4;;;s14s15;s14;s15;s17;s17;s18;s18;d6;d12;d13s24;s7s23;s17s18;s11;s13s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s27;/rC:-2.6026,1.4924,0;-1.735,.9949,0;;.8674,-.4976,0;-1.7437,3.0001,0;-3.594,3.9796,0;-4.3934,2.5732,0;-2.6113,2.4924,0;-.8675,1.5026,0;-3.481,2.9861,0;-.8674,2.5077,0;0,1.0051,0;1.7348,0,0;4.7578,1.1394,0;4.4558,-.5691,0;4.1169,.3717,0;5.7476,.9644,0;5.4457,-.7441,0;5.7449,2.7144,0;7.47,1.2744,0;6.9574,-1.6257,0;4.8432,-2.3871,0;-4.5731,4.1851,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0698,3.3119,0;6.0966,.0218,0;-.0043,3.0128,0;2.6001,-.5012,0;-3.0341,1.2399,0;-1.7329,.4949,0;-.4327,-.2506,0;.8674,-.9976,0;-1.7481,3.5,0;-3.2243,4.3162,0;-4.4939,2.0834,0;4.3244,1.3887,0;4.9285,1.6093,0;4.4551,-1.0691,0;3.9632,-.6548,0;3.7953,.7546,0;6.2449,2.7152,0;5.2449,2.7136,0;5.7442,3.2144,0;7.3814,1.7664,0;7.5585,.7823,0;7.9621,1.3629,0;7.2093,-1.1938,0;6.7055,-2.0576,0;7.3893,-1.8776,0;5.3126,-2.5593,0;4.6711,-2.8566,0;4.3738,-2.215,0;-5.5667,3.256,0;6.5292,.2725,0;.4301,2.7653,0;6.4171,-.362,0;
Duplicates	DB14918_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p7.sdf