CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188900 (103181)

Formula C₁₉H₁₇N₃O₂

MW 319.36

InChIKey HMNIMHWPWIFTKF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.9131

PSA 60.05

MR 94.9553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.24613

PM7_Total_Energy_ev -3711.39078

PM7_Electronic_Energy_ev -27922.76704

PM7_Dipole_Debye 4.24142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 332.9

PM7_COSMO_Volue_cubic_ang 378.64

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 3.1214126021707087

OPENEYE_Name 2-(1-ethylindol-2-yl)-3-methyl-benzimidazole-5-carboxylic acid

SMILES c1ccc2c(c1)cc(n2CC)c3nc4ccc(cc4n3C)C(=O)O

Canonical_SMILES CCn1c2ccccc2cc1c1nc2c(n1C)cc(cc2)C(=O)O

InChI 1/C19H17N3O2/c1-3-22-15-7-5-4-6-12(15)10-17(22)18-20-14-9-8-13(19(23)24)11-16(14)21(18)2/h4-11H,3H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H17N3O2/c1-3-22-15-7-5-4-6-12(15)10-17(22)18-20-14-9-8-13(19(23)24)11-16(14)21(18)2/h4-11H,3H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,16,20,22,21,23,24/E:(23,24)/F:17,18,19,1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,16,20,22,21,24,23/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3s7;s4d8;s5;d6s9;s8d11;d7;s14;s10;;;s17;s11d15;s12s14s19;s13s15s18;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:;0,1.0058,0;.868,-.4978,0;7.5716,1.0046,0;6.7036,1.5025,0;.868,1.5138,0;2.6938,-.3125,0;6.7036,-.5091,0;1.736,-.0012,0;7.5716,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0012,0;3.2858,.5023,0;4.2858,.5024,0;8.4391,-.4987,0;3.3118,3.219,0;4.5687,-1.2633,0;3.0028,2.268,0;4.8778,1.3172,0;2.6938,1.3169,0;4.8778,-.3122,0;8.442,-1.4987,0;9.3036,.0038,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.0043,1.2552,0;6.7039,2.0025,0;.868,2.0138,0;2.8483,-.788,0;6.7036,-1.0091,0;2.8363,3.3735,0;3.4663,3.6945,0;3.7873,3.0645,0;5.0443,-1.4178,0;4.4142,-1.7388,0;4.0932,-1.1088,0;2.5273,2.4225,0;3.4783,2.1135,0;9.7374,-.2449,0;

Duplicates ChEBI188900

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188900.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188900.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188900.sdf

Formula	C₁₉H₁₇N₃O₂
MW	319.36
InChIKey	HMNIMHWPWIFTKF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.9131
PSA	60.05
MR	94.9553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.24613
PM7_Total_Energy_ev	-3711.39078
PM7_Electronic_Energy_ev	-27922.76704
PM7_Dipole_Debye	4.24142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	332.9
PM7_COSMO_Volue_cubic_ang	378.64
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	3.1214126021707087
OPENEYE_Name	2-(1-ethylindol-2-yl)-3-methyl-benzimidazole-5-carboxylic acid
SMILES	c1ccc2c(c1)cc(n2CC)c3nc4ccc(cc4n3C)C(=O)O
Canonical_SMILES	CCn1c2ccccc2cc1c1nc2c(n1C)cc(cc2)C(=O)O
InChI	1/C19H17N3O2/c1-3-22-15-7-5-4-6-12(15)10-17(22)18-20-14-9-8-13(19(23)24)11-16(14)21(18)2/h4-11H,3H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H17N3O2/c1-3-22-15-7-5-4-6-12(15)10-17(22)18-20-14-9-8-13(19(23)24)11-16(14)21(18)2/h4-11H,3H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,16,20,22,21,23,24/E:(23,24)/F:17,18,19,1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,16,20,22,21,24,23/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d3s7;s4d8;s5;d6s9;s8d11;d7;s14;s10;;;s17;s11d15;s12s14s19;s13s15s18;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:;0,1.0058,0;.868,-.4978,0;7.5716,1.0046,0;6.7036,1.5025,0;.868,1.5138,0;2.6938,-.3125,0;6.7036,-.5091,0;1.736,-.0012,0;7.5716,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0012,0;3.2858,.5023,0;4.2858,.5024,0;8.4391,-.4987,0;3.3118,3.219,0;4.5687,-1.2633,0;3.0028,2.268,0;4.8778,1.3172,0;2.6938,1.3169,0;4.8778,-.3122,0;8.442,-1.4987,0;9.3036,.0038,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.0043,1.2552,0;6.7039,2.0025,0;.868,2.0138,0;2.8483,-.788,0;6.7036,-1.0091,0;2.8363,3.3735,0;3.4663,3.6945,0;3.7873,3.0645,0;5.0443,-1.4178,0;4.4142,-1.7388,0;4.0932,-1.1088,0;2.5273,2.4225,0;3.4783,2.1135,0;9.7374,-.2449,0;
Duplicates	ChEBI188900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188900.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188900.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188900.sdf