CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08073_p7_t0 (7618)

Formula C₂₄H₂₄N₅O

MW 398.49

InChIKey YWTBGJGMTBHQTM-SEIDRFGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.6466

PSA 94.23

MR 120.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.70154

PM7_Total_Energy_ev -4489.63633

PM7_Electronic_Energy_ev -38813.24265

PM7_Dipole_Debye 20.97708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.572

PM7_LUMO_Energy_ev -3.551

PM7_COSMO_Area_square_ang 413.89

PM7_COSMO_Volue_cubic_ang 482.33

PM7_Electron_Affinity_ev 3.551

PM7_Ionization_Energy_ev 10.572

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -7.0615

PM7_Electronigativity_ev 7.0615

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 7.102233620566871

OPENEYE_Name [(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)c(n[nH]5)C)[NH3+]

Canonical_SMILES Cc1n[nH]c2c1cc(cc2)c1cncc(c1)OC[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/p+1/fC24H24N5O/h25,29H/q+1

InChI_3D 1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/p+1/t19-/m0/s1

AuxInfo 1/1/N:21,1,2,3,5,4,6,22,8,7,9,11,10,23,20,14,15,16,24,19,12,13,17,18,29,25,27,26,28,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;d3;s7;s4d7;d8s9s14;d11s12;d5s12;s6d13;s8d10;s13;s20;s16;;s22s23;d9s10;d20;s11s17;s18s26;s24;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s29;s29;/rC:;0,1.0058,0;.868,-.4978,0;2.5441,-8.258,0;.868,1.5138,0;2.8533,-9.2149,0;4.193,-7.7143,0;3.5681,-5.8114,0;1.9186,-6.3499,0;2.277,-4.6523,0;3.2858,.5023,0;1.736,-.0012,0;4.5098,-8.6628,0;3.2139,-7.5077,0;2.9022,-6.5575,0;2.6938,-.3125,0;1.736,1.0058,0;3.8391,-9.4141,0;3.2605,-4.8599,0;5.4316,-9.0684,0;6.2955,-8.5647,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;1.6011,-5.3962,0;5.3306,-10.0705,0;2.6938,1.3169,0;4.3465,-10.2839,0;4.2628,-1.9057,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.0549,-8.1547,0;.868,2.0138,0;2.5204,-9.5879,0;4.5258,-7.3411,0;4.0573,-5.9147,0;1.5857,-6.7229,0;2.1232,-4.1765,0;3.7858,.5023,0;6.5473,-8.9966,0;6.0436,-8.1328,0;6.7274,-8.3129,0;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;4.1451,-10.7416,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;

Duplicates DB08073_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p7_t0.sdf

Formula	C₂₄H₂₄N₅O
MW	398.49
InChIKey	YWTBGJGMTBHQTM-SEIDRFGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.6466
PSA	94.23
MR	120.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.70154
PM7_Total_Energy_ev	-4489.63633
PM7_Electronic_Energy_ev	-38813.24265
PM7_Dipole_Debye	20.97708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.572
PM7_LUMO_Energy_ev	-3.551
PM7_COSMO_Area_square_ang	413.89
PM7_COSMO_Volue_cubic_ang	482.33
PM7_Electron_Affinity_ev	3.551
PM7_Ionization_Energy_ev	10.572
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-7.0615
PM7_Electronigativity_ev	7.0615
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	7.102233620566871
OPENEYE_Name	[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)c(n[nH]5)C)[NH3+]
Canonical_SMILES	Cc1n[nH]c2c1cc(cc2)c1cncc(c1)OC[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/p+1/fC24H24N5O/h25,29H/q+1
InChI_3D	1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/p+1/t19-/m0/s1
AuxInfo	1/1/N:21,1,2,3,5,4,6,22,8,7,9,11,10,23,20,14,15,16,24,19,12,13,17,18,29,25,27,26,28,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;d3;s7;s4d7;d8s9s14;d11s12;d5s12;s6d13;s8d10;s13;s20;s16;;s22s23;d9s10;d20;s11s17;s18s26;s24;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s29;s29;/rC:;0,1.0058,0;.868,-.4978,0;2.5441,-8.258,0;.868,1.5138,0;2.8533,-9.2149,0;4.193,-7.7143,0;3.5681,-5.8114,0;1.9186,-6.3499,0;2.277,-4.6523,0;3.2858,.5023,0;1.736,-.0012,0;4.5098,-8.6628,0;3.2139,-7.5077,0;2.9022,-6.5575,0;2.6938,-.3125,0;1.736,1.0058,0;3.8391,-9.4141,0;3.2605,-4.8599,0;5.4316,-9.0684,0;6.2955,-8.5647,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;1.6011,-5.3962,0;5.3306,-10.0705,0;2.6938,1.3169,0;4.3465,-10.2839,0;4.2628,-1.9057,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.0549,-8.1547,0;.868,2.0138,0;2.5204,-9.5879,0;4.5258,-7.3411,0;4.0573,-5.9147,0;1.5857,-6.7229,0;2.1232,-4.1765,0;3.7858,.5023,0;6.5473,-8.9966,0;6.0436,-8.1328,0;6.7274,-8.3129,0;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;4.1451,-10.7416,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;
Duplicates	DB08073_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p7_t0.sdf