CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08568_p0_t0 (8177)

Formula C₂₂H₂₂N₄O

MW 358.44

InChIKey BPNUQXPIQBZCMR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.5824

PSA 76.82

MR 107.591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.5764

PM7_Total_Energy_ev -4037.48328

PM7_Electronic_Energy_ev -32659.80169

PM7_Dipole_Debye 3.46733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 398.05

PM7_COSMO_Volue_cubic_ang 442.97

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.802156088560886

OPENEYE_Name (2~{S})-1-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]-3-phenyl-propan-2-amine

SMILES c1ccc(cc1)CC(COc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)C)N

Canonical_SMILES N[C@@H](Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2

InChI 1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/f/h26H

InChI_3D 1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,5,6,4,7,20,9,8,10,11,21,18,15,13,14,22,17,12,16,26,23,24,25,27/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s8;s4d8;d9s10s13;d5s6;s7d12;s9d11;s12;s18;s15;;s20s21;d10s11;d18;s16s24;s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;/rC:-8.6753,-2.9972,0;-8.6767,-1.9972,0;-7.8114,-3.501,0;0,1.0058,0;-7.8054,-1.4959,0;-6.9401,-2.9997,0;.868,1.5137,0;.868,-.4979,0;-1.7328,-.0037,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;1.736,-.0013,0;;-.8653,-.5012,0;-6.9327,-1.9946,0;1.736,1.0058,0;-2.6003,-.5011,0;2.6938,-.3126,0;3.0028,-1.2637,0;-6.0659,-1.4959,0;-4.3324,-.4985,0;-5.1991,-.9972,0;-1.7329,-2.0141,0;3.2858,.5022,0;2.6938,1.3168,0;-5.6978,-.1305,0;-3.4656,.0002,0;-9.1086,-3.2466,0;-9.1097,-1.7472,0;-7.8129,-4.001,0;-.4337,1.2545,0;-7.8061,-.9959,0;-6.5082,-3.2517,0;.868,2.0137,0;.8677,-.9979,0;-1.7328,.4963,0;-.4316,-1.7552,0;-3.0341,-1.755,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-6.3153,-1.0625,0;-5.8166,-1.9293,0;-4.5817,-.0651,0;-4.083,-.9319,0;-4.9498,-1.4306,0;2.8483,1.7923,0;-6.1978,-.1297,0;-5.4472,.3022,0;

Duplicates DB08568_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t0.sdf

Formula	C₂₂H₂₂N₄O
MW	358.44
InChIKey	BPNUQXPIQBZCMR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.5824
PSA	76.82
MR	107.591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.5764
PM7_Total_Energy_ev	-4037.48328
PM7_Electronic_Energy_ev	-32659.80169
PM7_Dipole_Debye	3.46733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	398.05
PM7_COSMO_Volue_cubic_ang	442.97
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.802156088560886
OPENEYE_Name	(2~{S})-1-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]-3-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(COc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)C)N
Canonical_SMILES	N[C@@H](Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
InChI	1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/f/h26H
InChI_3D	1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,5,6,4,7,20,9,8,10,11,21,18,15,13,14,22,17,12,16,26,23,24,25,27/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s8;s4d8;d9s10s13;d5s6;s7d12;s9d11;s12;s18;s15;;s20s21;d10s11;d18;s16s24;s22;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s26;/rC:-8.6753,-2.9972,0;-8.6767,-1.9972,0;-7.8114,-3.501,0;0,1.0058,0;-7.8054,-1.4959,0;-6.9401,-2.9997,0;.868,1.5137,0;.868,-.4979,0;-1.7328,-.0037,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;1.736,-.0013,0;;-.8653,-.5012,0;-6.9327,-1.9946,0;1.736,1.0058,0;-2.6003,-.5011,0;2.6938,-.3126,0;3.0028,-1.2637,0;-6.0659,-1.4959,0;-4.3324,-.4985,0;-5.1991,-.9972,0;-1.7329,-2.0141,0;3.2858,.5022,0;2.6938,1.3168,0;-5.6978,-.1305,0;-3.4656,.0002,0;-9.1086,-3.2466,0;-9.1097,-1.7472,0;-7.8129,-4.001,0;-.4337,1.2545,0;-7.8061,-.9959,0;-6.5082,-3.2517,0;.868,2.0137,0;.8677,-.9979,0;-1.7328,.4963,0;-.4316,-1.7552,0;-3.0341,-1.755,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-6.3153,-1.0625,0;-5.8166,-1.9293,0;-4.5817,-.0651,0;-4.083,-.9319,0;-4.9498,-1.4306,0;2.8483,1.7923,0;-6.1978,-.1297,0;-5.4472,.3022,0;
Duplicates	DB08568_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08568_p0_t0.sdf