CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09290_t1 (8939)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey NTHPAPBPFQJABD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.8892

PSA 50.68

MR 82.4932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.91436

PM7_Total_Energy_ev -3170.52312

PM7_Electronic_Energy_ev -23353.89028

PM7_Dipole_Debye 7.13541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 298.68

PM7_COSMO_Volue_cubic_ang 337.3

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.470926177150505

OPENEYE_Name (1-methylindol-3-yl)-[(5~{R})-4,5,6,7-tetrahydro-3~{H}-benzimidazol-5-yl]methanone

SMILES c1ccc2c(c1)c(cn2C)C(=O)C3Cc4c(nc[nH]4)CC3

Canonical_SMILES O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2

InChI 1/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,15,14,13,5,6,16,7,8,11,10,9,12,19,18,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;;d10;s8;s10;s11;s14;s12s13s15;;s6s10;d6s11;s5s9s17;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;7.569,-3.331,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.3228,-2.281,0;5.9437,-3.214,0;3.0028,-1.2636,0;5.7099,-1.4837,0;4.9526,-3.3473,0;4.3359,-2.5593,0;4.7145,-1.6275,0;3.0028,2.268,0;7.3272,-2.3535,0;6.7138,-3.863,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;8.0322,-3.5192,0;5.5554,-1.0082,0;6.1522,-1.2507,0;5.1053,-3.8234,0;4.5108,-3.5814,0;4.0013,-2.9308,0;3.9121,-2.2939,0;4.731,-1.1278,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.6494,-1.9711,0;

Duplicates DB09290_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09290_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09290_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09290_t1.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	NTHPAPBPFQJABD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.8892
PSA	50.68
MR	82.4932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.91436
PM7_Total_Energy_ev	-3170.52312
PM7_Electronic_Energy_ev	-23353.89028
PM7_Dipole_Debye	7.13541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	298.68
PM7_COSMO_Volue_cubic_ang	337.3
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.470926177150505
OPENEYE_Name	(1-methylindol-3-yl)-[(5~{R})-4,5,6,7-tetrahydro-3~{H}-benzimidazol-5-yl]methanone
SMILES	c1ccc2c(c1)c(cn2C)C(=O)C3Cc4c(nc[nH]4)CC3
Canonical_SMILES	O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2
InChI	1/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,15,14,13,5,6,16,7,8,11,10,9,12,19,18,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;;d10;s8;s10;s11;s14;s12s13s15;;s6s10;d6s11;s5s9s17;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;7.569,-3.331,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.3228,-2.281,0;5.9437,-3.214,0;3.0028,-1.2636,0;5.7099,-1.4837,0;4.9526,-3.3473,0;4.3359,-2.5593,0;4.7145,-1.6275,0;3.0028,2.268,0;7.3272,-2.3535,0;6.7138,-3.863,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;8.0322,-3.5192,0;5.5554,-1.0082,0;6.1522,-1.2507,0;5.1053,-3.8234,0;4.5108,-3.5814,0;4.0013,-2.9308,0;3.9121,-2.2939,0;4.731,-1.1278,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.6494,-1.9711,0;
Duplicates	DB09290_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09290_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09290_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09290_t1.sdf