CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00692_p0 (766)

Formula C₁₇H₁₉N₃O

MW 281.36

InChIKey MRBDMNSDAVCSSF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.6048

PSA 47.86

MR 93.9107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.38913

PM7_Total_Energy_ev -3197.48146

PM7_Electronic_Energy_ev -23969.56577

PM7_Dipole_Debye 5.23549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 310.56

PM7_COSMO_Volue_cubic_ang 347.96

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.202

PM7_Electronigativity_ev 4.202

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.1830865479723047

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

SMILES c1cc(cc(c1)O)N(c2ccc(cc2)C)CC3=NCCN3

Canonical_SMILES Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1

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)/f/h18H

InChI_3D 1S/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)

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:16,1,4,7,2,3,5,6,15,14,8,17,9,10,11,12,13,19,18,20,21/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB00692_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p0.sdf

Formula	C₁₇H₁₉N₃O
MW	281.36
InChIKey	MRBDMNSDAVCSSF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.6048
PSA	47.86
MR	93.9107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.38913
PM7_Total_Energy_ev	-3197.48146
PM7_Electronic_Energy_ev	-23969.56577
PM7_Dipole_Debye	5.23549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	310.56
PM7_COSMO_Volue_cubic_ang	347.96
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.202
PM7_Electronigativity_ev	4.202
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.1830865479723047
OPENEYE_Name	3-[~{N}-(4,5-dihydro-1~{H}-imidazol-2-ylmethyl)-4-methyl-anilino]phenol
SMILES	c1cc(cc(c1)O)N(c2ccc(cc2)C)CC3=NCCN3
Canonical_SMILES	Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1
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)/f/h18H
InChI_3D	1S/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)
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:16,1,4,7,2,3,5,6,15,14,8,17,9,10,11,12,13,19,18,20,21/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB00692_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00692_p0.sdf