CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183707_p0 (98489)

Formula C₂₀H₂₀N₄

MW 316.4

InChIKey HJWOGWXKQZQUBC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.9716

PSA 47.71

MR 101.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.4396

PM7_Total_Energy_ev -3469.8181

PM7_Electronic_Energy_ev -26934.73698

PM7_Dipole_Debye 1.48919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 347.75

PM7_COSMO_Volue_cubic_ang 388.51

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.293867442582247

OPENEYE_Name 2-[(1~{R},3~{S})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-3-yl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)c4nc5ccccc5[nH]4

Canonical_SMILES c1ccc2c(c1)c(c[nH]2)CN1CC[C@@H](C1)c1nc2c([nH]1)cccc2

InChI 1/C20H20N4/c1-2-6-17-16(5-1)15(11-21-17)13-24-10-9-14(12-24)20-22-18-7-3-4-8-19(18)23-20/h1-8,11,14,21H,9-10,12-13H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H20N4/c1-2-6-17-16(5-1)15(11-21-17)13-24-10-9-14(12-24)20-22-18-7-3-4-8-19(18)23-20/h1-8,11,14,21H,9-10,12-13H2,(H,22,23)/t14-/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,16,17,9,18,20,19,11,10,13,12,14,15,22,21,23,24/E:(3,4)(7,8)(18,19)(22,23)/F:1,3,4,2,5,7,8,6,16,17,9,18,20,19,11,10,13,14,12,15,22,23,21,24/rA:44cCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d9s10;d6;d7s10;d8s12;;;s16;;s15s16s18;s11;s12d15;s9s13;s14s15;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s23;/rC:;9.2216,-2.5187,0;0,1.0058,0;9.3235,-3.5193,0;.868,-.4978,0;8.3076,-2.1113,0;.868,1.5138,0;8.5114,-4.1125,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;7.4944,-2.6932,0;1.736,1.0058,0;7.5964,-3.6952,0;6.0035,-3.3511,0;3.3096,-3.8365,0;2.7252,-3.0251,0;4.2665,-2.527,0;4.2626,-3.5285,0;3.0028,-1.2636,0;6.51,-2.4806,0;2.6938,1.3169,0;6.675,-4.1016,0;3.3117,-2.2146,0;-.4327,-.2506,0;9.6266,-2.2255,0;-.4337,1.2545,0;9.7802,-3.7228,0;.8677,-.9978,0;8.2572,-1.6138,0;.868,2.0138,0;8.562,-4.6099,0;3.7858,.5023,0;3.5118,-4.2938,0;2.8757,-4.0851,0;2.3529,-3.3588,0;2.3537,-2.6905,0;4.3718,-2.0382,0;4.7636,-2.5809,0;4.3653,-4.0178,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;6.5695,-4.5903,0;

Duplicates ChEBI183707_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p0.sdf

Formula	C₂₀H₂₀N₄
MW	316.4
InChIKey	HJWOGWXKQZQUBC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.9716
PSA	47.71
MR	101.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.4396
PM7_Total_Energy_ev	-3469.8181
PM7_Electronic_Energy_ev	-26934.73698
PM7_Dipole_Debye	1.48919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	347.75
PM7_COSMO_Volue_cubic_ang	388.51
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.293867442582247
OPENEYE_Name	2-[(1~{R},3~{S})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-3-yl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)c4nc5ccccc5[nH]4
Canonical_SMILES	c1ccc2c(c1)c(c[nH]2)CN1CC[C@@H](C1)c1nc2c([nH]1)cccc2
InChI	1/C20H20N4/c1-2-6-17-16(5-1)15(11-21-17)13-24-10-9-14(12-24)20-22-18-7-3-4-8-19(18)23-20/h1-8,11,14,21H,9-10,12-13H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H20N4/c1-2-6-17-16(5-1)15(11-21-17)13-24-10-9-14(12-24)20-22-18-7-3-4-8-19(18)23-20/h1-8,11,14,21H,9-10,12-13H2,(H,22,23)/t14-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,16,17,9,18,20,19,11,10,13,12,14,15,22,21,23,24/E:(3,4)(7,8)(18,19)(22,23)/F:1,3,4,2,5,7,8,6,16,17,9,18,20,19,11,10,13,14,12,15,22,23,21,24/rA:44cCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d9s10;d6;d7s10;d8s12;;;s16;;s15s16s18;s11;s12d15;s9s13;s14s15;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s23;/rC:;9.2216,-2.5187,0;0,1.0058,0;9.3235,-3.5193,0;.868,-.4978,0;8.3076,-2.1113,0;.868,1.5138,0;8.5114,-4.1125,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;7.4944,-2.6932,0;1.736,1.0058,0;7.5964,-3.6952,0;6.0035,-3.3511,0;3.3096,-3.8365,0;2.7252,-3.0251,0;4.2665,-2.527,0;4.2626,-3.5285,0;3.0028,-1.2636,0;6.51,-2.4806,0;2.6938,1.3169,0;6.675,-4.1016,0;3.3117,-2.2146,0;-.4327,-.2506,0;9.6266,-2.2255,0;-.4337,1.2545,0;9.7802,-3.7228,0;.8677,-.9978,0;8.2572,-1.6138,0;.868,2.0138,0;8.562,-4.6099,0;3.7858,.5023,0;3.5118,-4.2938,0;2.8757,-4.0851,0;2.3529,-3.3588,0;2.3537,-2.6905,0;4.3718,-2.0382,0;4.7636,-2.5809,0;4.3653,-4.0178,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;6.5695,-4.5903,0;
Duplicates	ChEBI183707_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p0.sdf