CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00692_p7 (767)

Formula C₁₇H₂₀N₃O

MW 282.36

InChIKey MRBDMNSDAVCSSF-SMFVKCHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.819

PSA 59.35

MR 94.8734

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.79174

PM7_Total_Energy_ev -3204.87801

PM7_Electronic_Energy_ev -24374.68896

PM7_Dipole_Debye 12.30941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.247

PM7_LUMO_Energy_ev -4.245

PM7_COSMO_Area_square_ang 310.4

PM7_COSMO_Volue_cubic_ang 350.7

PM7_Electron_Affinity_ev 4.245

PM7_Ionization_Energy_ev 11.247

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 8.569053984575836

OPENEYE_Name 3-[~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethyl)-4-methyl-anilino]phenol

SMILES c1cc(cc(c1)O)N(c2ccc(cc2)C)CC3=[NH+]CCN3

Canonical_SMILES Cc1ccc(cc1)N(c1cccc(c1)O)CC1=[NH]CCN1

InChI 1/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)/p+1/fC17H20N3O/h18-19H/q+1

InChI_3D 1S/C17H20N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,18-19,21H,9-10,12H2,1H3

AuxInfo 1/1/N:16,1,4,7,2,3,5,6,14,15,8,17,9,10,11,12,13,18,19,20,21/E:(5,6)(7,8)(9,10)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;s14;s9;s13;d13s14;s13s15;s10s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s21;s18;/rC:5.6554,.5368,0;4.747,4.5766,0;3.0504,4.9396,0;4.9102,1.2037,0;4.5367,3.5937,0;2.8401,3.9566,0;5.4465,-.4465,0;3.7494,-.086,0;4.0027,5.2446,0;3.5821,3.2787,0;3.9583,.8973,0;4.4925,-.7628,0;1.3131,.9519,0;;-.3065,.9519,0;4.212,6.2225,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;4.2847,-1.741,0;6.1307,.692,0;5.2225,4.7312,0;2.6797,5.2752,0;5.0141,1.6928,0;4.9088,3.2597,0;2.3639,3.8042,0;5.8191,-.7799,0;3.2735,-.2391,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.723,6.3271,0;4.7009,6.1179,0;4.3166,6.7114,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;4.6563,-2.0755,0;1.2948,-.4048,0;

Duplicates DB00692_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p7.sdf

Formula	C₁₇H₂₀N₃O
MW	282.36
InChIKey	MRBDMNSDAVCSSF-SMFVKCHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.819
PSA	59.35
MR	94.8734
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.79174
PM7_Total_Energy_ev	-3204.87801
PM7_Electronic_Energy_ev	-24374.68896
PM7_Dipole_Debye	12.30941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.247
PM7_LUMO_Energy_ev	-4.245
PM7_COSMO_Area_square_ang	310.4
PM7_COSMO_Volue_cubic_ang	350.7
PM7_Electron_Affinity_ev	4.245
PM7_Ionization_Energy_ev	11.247
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	8.569053984575836
OPENEYE_Name	3-[~{N}-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylmethyl)-4-methyl-anilino]phenol
SMILES	c1cc(cc(c1)O)N(c2ccc(cc2)C)CC3=[NH+]CCN3
Canonical_SMILES	Cc1ccc(cc1)N(c1cccc(c1)O)CC1=[NH]CCN1
InChI	1/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)/p+1/fC17H20N3O/h18-19H/q+1
InChI_3D	1S/C17H20N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,18-19,21H,9-10,12H2,1H3
AuxInfo	1/1/N:16,1,4,7,2,3,5,6,14,15,8,17,9,10,11,12,13,18,19,20,21/E:(5,6)(7,8)(9,10)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;;s14;s9;s13;d13s14;s13s15;s10s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s21;s18;/rC:5.6554,.5368,0;4.747,4.5766,0;3.0504,4.9396,0;4.9102,1.2037,0;4.5367,3.5937,0;2.8401,3.9566,0;5.4465,-.4465,0;3.7494,-.086,0;4.0027,5.2446,0;3.5821,3.2787,0;3.9583,.8973,0;4.4925,-.7628,0;1.3131,.9519,0;;-.3065,.9519,0;4.212,6.2225,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;4.2847,-1.741,0;6.1307,.692,0;5.2225,4.7312,0;2.6797,5.2752,0;5.0141,1.6928,0;4.9088,3.2597,0;2.3639,3.8042,0;5.8191,-.7799,0;3.2735,-.2391,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.723,6.3271,0;4.7009,6.1179,0;4.3166,6.7114,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;4.6563,-2.0755,0;1.2948,-.4048,0;
Duplicates	DB00692_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p7.sdf