CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14918_p0 (12114)

Formula C₂₂H₂₇N₅O₂

MW 393.49

InChIKey STWTUEAWRAIWJG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.2561

PSA 95.95

MR 116.699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.46041

PM7_Total_Energy_ev -4586.65567

PM7_Electronic_Energy_ev -38502.23283

PM7_Dipole_Debye 2.26608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 417.7

PM7_COSMO_Volue_cubic_ang 481.71

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.859786245238973

OPENEYE_Name 5-(1~{H}-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethyl-4-piperidyl)oxy]pyridazin-3-yl]phenol

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

Canonical_SMILES Oc1cc(ccc1c1ccc(nn1)OC1CC(C)(C)NC(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)/f/h23H

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)

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:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.1077,.7653,0;3.8058,-.9432,0;3.4668,-.0024,0;5.0976,.5903,0;4.7956,-1.1182,0;5.0949,2.3403,0;6.8199,.9003,0;5.6595,-1.622,0;4.1932,-2.7612,0;-4.5731,4.1851,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0698,3.3119,0;5.4466,-.3523,0;-.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;3.6744,1.0146,0;4.2785,1.2352,0;3.8051,-1.4432,0;3.3132,-1.0289,0;3.1452,.3804,0;5.5949,2.3411,0;4.5949,2.3395,0;5.0941,2.8403,0;6.7314,1.3923,0;6.9085,.4082,0;7.312,.9888,0;5.9113,-1.19,0;5.4076,-2.0539,0;6.0914,-1.8739,0;4.6626,-2.9334,0;4.021,-3.2307,0;3.7237,-2.5891,0;-5.5667,3.256,0;5.9389,-.4393,0;.4301,2.7653,0;

Duplicates DB14918_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p0.sdf

Formula	C₂₂H₂₇N₅O₂
MW	393.49
InChIKey	STWTUEAWRAIWJG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.2561
PSA	95.95
MR	116.699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.46041
PM7_Total_Energy_ev	-4586.65567
PM7_Electronic_Energy_ev	-38502.23283
PM7_Dipole_Debye	2.26608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	417.7
PM7_COSMO_Volue_cubic_ang	481.71
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.859786245238973
OPENEYE_Name	5-(1~{H}-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethyl-4-piperidyl)oxy]pyridazin-3-yl]phenol
SMILES	c1cc(c(cc1c2cn[nH]c2)O)c3ccc(nn3)OC4CC(NC(C4)(C)C)(C)C
Canonical_SMILES	Oc1cc(ccc1c1ccc(nn1)OC1CC(C)(C)NC(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)/f/h23H
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)
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:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.1077,.7653,0;3.8058,-.9432,0;3.4668,-.0024,0;5.0976,.5903,0;4.7956,-1.1182,0;5.0949,2.3403,0;6.8199,.9003,0;5.6595,-1.622,0;4.1932,-2.7612,0;-4.5731,4.1851,0;.8674,1.5126,0;1.7348,1.0051,0;-5.0698,3.3119,0;5.4466,-.3523,0;-.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;3.6744,1.0146,0;4.2785,1.2352,0;3.8051,-1.4432,0;3.3132,-1.0289,0;3.1452,.3804,0;5.5949,2.3411,0;4.5949,2.3395,0;5.0941,2.8403,0;6.7314,1.3923,0;6.9085,.4082,0;7.312,.9888,0;5.9113,-1.19,0;5.4076,-2.0539,0;6.0914,-1.8739,0;4.6626,-2.9334,0;4.021,-3.2307,0;3.7237,-2.5891,0;-5.5667,3.256,0;5.9389,-.4393,0;.4301,2.7653,0;
Duplicates	DB14918_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14918_p0.sdf