CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07107_p7 (6471)

Formula C₂₃H₂₃N₄O

MW 371.46

InChIKey SGHXFHRRWFLILP-AUMJTKKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.3603

PSA 78.44

MR 113.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.34496

PM7_Total_Energy_ev -4167.23447

PM7_Electronic_Energy_ev -34371.1912

PM7_Dipole_Debye 21.6449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.208

PM7_LUMO_Energy_ev -3.616

PM7_COSMO_Area_square_ang 399.26

PM7_COSMO_Volue_cubic_ang 454.95

PM7_Electron_Affinity_ev 3.616

PM7_Ionization_Energy_ev 11.208

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -7.412

PM7_Electronigativity_ev 7.412

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 7.236267650158061

OPENEYE_Name [(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)C=Cc4ccncc4)[NH3+]

Canonical_SMILES [NH3+][C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)/C=C/c1ccncc1

InChI 1/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/p+1/fC23H23N4O/h24H/q+1

InChI_3D 1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/p+1/b6-5+/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,19,20,5,6,8,9,7,21,10,12,11,22,14,15,16,23,18,13,17,27,24,25,26,28/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;;;;d3;s5d6;d7s10;d12s13;d4s13;s7d11;s14;s15w19;s16;;s21s22;s8d9;d10s11;s12s17;s23;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s21;s22;s22;s23;s26;s27;s27;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.4837,-8.8652,0;3.8352,-9.4061,0;3.5681,-5.8114,0;5.7971,-9.8203,0;4.1485,-10.3612,0;1.9186,-6.3499,0;2.277,-4.6523,0;3.2858,.5023,0;1.736,-.0012,0;4.5044,-8.663,0;2.9022,-6.5575,0;2.6938,-.3125,0;1.736,1.0058,0;3.2605,-4.8599,0;4.1926,-7.7128,0;3.2139,-7.5077,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.1311,-10.5732,0;1.6011,-5.3962,0;2.6938,1.3169,0;4.2628,-1.9057,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.8167,-8.4922,0;3.346,-9.3028,0;4.0573,-5.9147,0;6.2867,-9.9215,0;3.8139,-10.7327,0;1.5857,-6.7229,0;2.1232,-4.1765,0;3.7858,.5023,0;4.5261,-7.3403,0;2.8804,-7.8802,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;

Duplicates DB07107_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07107_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07107_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07107_p7.sdf

Formula	C₂₃H₂₃N₄O
MW	371.46
InChIKey	SGHXFHRRWFLILP-AUMJTKKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.3603
PSA	78.44
MR	113.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.34496
PM7_Total_Energy_ev	-4167.23447
PM7_Electronic_Energy_ev	-34371.1912
PM7_Dipole_Debye	21.6449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.208
PM7_LUMO_Energy_ev	-3.616
PM7_COSMO_Area_square_ang	399.26
PM7_COSMO_Volue_cubic_ang	454.95
PM7_Electron_Affinity_ev	3.616
PM7_Ionization_Energy_ev	11.208
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-7.412
PM7_Electronigativity_ev	7.412
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	7.236267650158061
OPENEYE_Name	[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[5-[(~{E})-2-(4-pyridyl)vinyl]-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)C=Cc4ccncc4)[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)/C=C/c1ccncc1
InChI	1/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/p+1/fC23H23N4O/h24H/q+1
InChI_3D	1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/p+1/b6-5+/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,19,20,5,6,8,9,7,21,10,12,11,22,14,15,16,23,18,13,17,27,24,25,26,28/E:(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;;;;d3;s5d6;d7s10;d12s13;d4s13;s7d11;s14;s15w19;s16;;s21s22;s8d9;d10s11;s12s17;s23;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s21;s22;s22;s23;s26;s27;s27;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.4837,-8.8652,0;3.8352,-9.4061,0;3.5681,-5.8114,0;5.7971,-9.8203,0;4.1485,-10.3612,0;1.9186,-6.3499,0;2.277,-4.6523,0;3.2858,.5023,0;1.736,-.0012,0;4.5044,-8.663,0;2.9022,-6.5575,0;2.6938,-.3125,0;1.736,1.0058,0;3.2605,-4.8599,0;4.1926,-7.7128,0;3.2139,-7.5077,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.1311,-10.5732,0;1.6011,-5.3962,0;2.6938,1.3169,0;4.2628,-1.9057,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.8167,-8.4922,0;3.346,-9.3028,0;4.0573,-5.9147,0;6.2867,-9.9215,0;3.8139,-10.7327,0;1.5857,-6.7229,0;2.1232,-4.1765,0;3.7858,.5023,0;4.5261,-7.3403,0;2.8804,-7.8802,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;
Duplicates	DB07107_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07107_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07107_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07107_p7.sdf