CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07229 (6626)

Formula C₂₂H₁₉N₃O₂

MW 357.41

InChIKey MINVOLKUPZPDNX-NOZNPFKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 5.5144

PSA 97.29

MR 109.912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.8128

PM7_Total_Energy_ev -4104.86486

PM7_Electronic_Energy_ev -31799.83647

PM7_Dipole_Debye 28.74593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.282

PM7_LUMO_Energy_ev -1.978

PM7_COSMO_Area_square_ang 383.22

PM7_COSMO_Volue_cubic_ang 418.88

PM7_Electron_Affinity_ev 1.978

PM7_Ionization_Energy_ev 6.282

PM7_Energy_Gap_ev 4.304

PM7_Global_Hardness_ev 2.152

PM7_Global_Softness_ev 0.4646840148698885

PM7_Chemical_Potential_ev -4.13

PM7_Electronigativity_ev 4.13

PM7_Back_Donation_Energy_ev -0.538

PM7_Electrophilicity_ev 3.9630343866171005

OPENEYE_Name 2-[5-[amino(azaniumylidene)methyl]-1~{H}-indol-2-yl]-4-methoxy-6-phenyl-phenolate

SMILES c1ccc(cc1)c2cc(cc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N)OC

Canonical_SMILES COc1cc(c2cc3c([nH]2)ccc(c3)C(=[NH2])N)c(c(c1)c1ccccc1)O

InChI 1/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)/f/h26h,23-24H2

InChI_3D 1S/C22H20N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,23-24H2,1H3

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,13,16,12,19,14,15,17,20,18,21,24,25,23,26,27/E:(3,4)(5,6)(23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;s8s9;d4s5;d10s13;s11;s6d8;s7d12;s14d15;s10d11;d9s15;s16;;s17s20;s21;d21;s18;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s24;s24;s25;s25;/rC:7.2845,3.9837,0;7.7896,3.1205,0;6.2845,3.9836,0;7.2896,2.2485,0;5.7845,3.1116,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;6.291,.5024,0;4.7897,-.3674,0;1.736,-.0012,0;6.2845,2.2396,0;5.787,1.3721,0;4.2858,.5024,0;;1.736,1.0058,0;4.787,1.3677,0;5.7948,-.3718,0;3.2858,.5023,0;-.8653,-.5013,0;7.2962,-1.2356,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2857,2.233,0;6.2962,-1.2371,0;7.5332,4.4174,0;8.2896,3.1228,0;6.0338,4.4162,0;7.5421,1.817,0;5.2845,3.1116,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;6.791,.5046,0;4.5391,-.8001,0;7.2954,-.7356,0;7.2969,-1.7356,0;7.7962,-1.2348,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;

Duplicates DB07229

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07229.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07229.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07229.sdf

Formula	C₂₂H₁₉N₃O₂
MW	357.41
InChIKey	MINVOLKUPZPDNX-NOZNPFKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	5.5144
PSA	97.29
MR	109.912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.8128
PM7_Total_Energy_ev	-4104.86486
PM7_Electronic_Energy_ev	-31799.83647
PM7_Dipole_Debye	28.74593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.282
PM7_LUMO_Energy_ev	-1.978
PM7_COSMO_Area_square_ang	383.22
PM7_COSMO_Volue_cubic_ang	418.88
PM7_Electron_Affinity_ev	1.978
PM7_Ionization_Energy_ev	6.282
PM7_Energy_Gap_ev	4.304
PM7_Global_Hardness_ev	2.152
PM7_Global_Softness_ev	0.4646840148698885
PM7_Chemical_Potential_ev	-4.13
PM7_Electronigativity_ev	4.13
PM7_Back_Donation_Energy_ev	-0.538
PM7_Electrophilicity_ev	3.9630343866171005
OPENEYE_Name	2-[5-[amino(azaniumylidene)methyl]-1~{H}-indol-2-yl]-4-methoxy-6-phenyl-phenolate
SMILES	c1ccc(cc1)c2cc(cc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N)OC
Canonical_SMILES	COc1cc(c2cc3c([nH]2)ccc(c3)C(=[NH2])N)c(c(c1)c1ccccc1)O
InChI	1/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)/f/h26h,23-24H2
InChI_3D	1S/C22H20N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,23-24H2,1H3
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,13,16,12,19,14,15,17,20,18,21,24,25,23,26,27/E:(3,4)(5,6)(23,24)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;s8s9;d4s5;d10s13;s11;s6d8;s7d12;s14d15;s10d11;d9s15;s16;;s17s20;s21;d21;s18;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s24;s24;s25;s25;/rC:7.2845,3.9837,0;7.7896,3.1205,0;6.2845,3.9836,0;7.2896,2.2485,0;5.7845,3.1116,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;6.291,.5024,0;4.7897,-.3674,0;1.736,-.0012,0;6.2845,2.2396,0;5.787,1.3721,0;4.2858,.5024,0;;1.736,1.0058,0;4.787,1.3677,0;5.7948,-.3718,0;3.2858,.5023,0;-.8653,-.5013,0;7.2962,-1.2356,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;4.2857,2.233,0;6.2962,-1.2371,0;7.5332,4.4174,0;8.2896,3.1228,0;6.0338,4.4162,0;7.5421,1.817,0;5.2845,3.1116,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;6.791,.5046,0;4.5391,-.8001,0;7.2954,-.7356,0;7.2969,-1.7356,0;7.7962,-1.2348,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;-2.1647,-.2531,0;-1.7328,.4975,0;
Duplicates	DB07229
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07229.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07229.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07229.sdf