CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09084_p7 (8738)

Formula C₁₉H₂₄N₃O

MW 310.42

InChIKey CNBGNNVCVSKAQZ-PFFPJQOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 1.998

PSA 31.49

MR 95.3557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.82531

PM7_Total_Energy_ev -3502.96987

PM7_Electronic_Energy_ev -27121.37928

PM7_Dipole_Debye 25.90658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev -4.151

PM7_COSMO_Area_square_ang 365.18

PM7_COSMO_Volue_cubic_ang 400.57

PM7_Electron_Affinity_ev 4.151

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 6.104

PM7_Global_Hardness_ev 3.052

PM7_Global_Softness_ev 0.32765399737876805

PM7_Chemical_Potential_ev -7.203

PM7_Electronigativity_ev 7.203

PM7_Back_Donation_Energy_ev -0.763

PM7_Electrophilicity_ev 8.499870412844036

OPENEYE_Name 3-(1-benzylindazol-3-yl)oxypropyl-dimethyl-ammonium

SMILES c1ccc(cc1)Cn2c3ccccc3c(n2)OCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCOc1nn(c2c1cccc2)Cc1ccccc1)C

InChI 1/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1/fC19H24N3O/h21H/q+1

InChI_3D 1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,1,3,4,2,5,17,7,8,6,9,18,19,16,11,10,12,13,20,22,21,23/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;;s17;s17;d13;s12s16s20;s14s15s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;6.7074,-3.0736,0;7.8935,-2.3035,0;3.0029,2.2678,0;4.959,-1.6796,0;5.9372,-1.8876,0;3.9809,-1.4716,0;3.2858,.5022,0;2.6938,1.3168,0;6.9153,-2.0955,0;3.0028,-1.2637,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;6.2183,-2.9697,0;7.1964,-3.1776,0;6.6034,-3.5627,0;7.7895,-2.7925,0;7.9974,-1.8144,0;8.3825,-2.4074,0;3.4784,2.1133,0;2.5273,2.4224,0;5.063,-1.1905,0;4.8551,-2.1687,0;5.8332,-2.3766,0;6.0412,-1.3985,0;4.0849,-.9826,0;3.8769,-1.9607,0;7.0193,-1.6064,0;

Duplicates DB09084_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p7.sdf

Formula	C₁₉H₂₄N₃O
MW	310.42
InChIKey	CNBGNNVCVSKAQZ-PFFPJQOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	1.998
PSA	31.49
MR	95.3557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.82531
PM7_Total_Energy_ev	-3502.96987
PM7_Electronic_Energy_ev	-27121.37928
PM7_Dipole_Debye	25.90658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	-4.151
PM7_COSMO_Area_square_ang	365.18
PM7_COSMO_Volue_cubic_ang	400.57
PM7_Electron_Affinity_ev	4.151
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	6.104
PM7_Global_Hardness_ev	3.052
PM7_Global_Softness_ev	0.32765399737876805
PM7_Chemical_Potential_ev	-7.203
PM7_Electronigativity_ev	7.203
PM7_Back_Donation_Energy_ev	-0.763
PM7_Electrophilicity_ev	8.499870412844036
OPENEYE_Name	3-(1-benzylindazol-3-yl)oxypropyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Cn2c3ccccc3c(n2)OCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCOc1nn(c2c1cccc2)Cc1ccccc1)C
InChI	1/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1/fC19H24N3O/h21H/q+1
InChI_3D	1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,1,3,4,2,5,17,7,8,6,9,18,19,16,11,10,12,13,20,22,21,23/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;;s17;s17;d13;s12s16s20;s14s15s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;6.7074,-3.0736,0;7.8935,-2.3035,0;3.0029,2.2678,0;4.959,-1.6796,0;5.9372,-1.8876,0;3.9809,-1.4716,0;3.2858,.5022,0;2.6938,1.3168,0;6.9153,-2.0955,0;3.0028,-1.2637,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;6.2183,-2.9697,0;7.1964,-3.1776,0;6.6034,-3.5627,0;7.7895,-2.7925,0;7.9974,-1.8144,0;8.3825,-2.4074,0;3.4784,2.1133,0;2.5273,2.4224,0;5.063,-1.1905,0;4.8551,-2.1687,0;5.8332,-2.3766,0;6.0412,-1.3985,0;4.0849,-.9826,0;3.8769,-1.9607,0;7.0193,-1.6064,0;
Duplicates	DB09084_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09084_p7.sdf