CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183707_p7 (98490)

Formula C₂₀H₂₁N₄

MW 317.41

InChIKey HJWOGWXKQZQUBC-GJXNOFOBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.1858

PSA 48.91

MR 102.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.65797

PM7_Total_Energy_ev -3477.71173

PM7_Electronic_Energy_ev -28108.98003

PM7_Dipole_Debye 5.8889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.594

PM7_LUMO_Energy_ev -3.3

PM7_COSMO_Area_square_ang 341.53

PM7_COSMO_Volue_cubic_ang 390.96

PM7_Electron_Affinity_ev 3.3

PM7_Ionization_Energy_ev 11.594

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 6.686497347480106

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

SMILES c1ccc2c(c1)c(c[nH]2)C[NH+]3CCC(C3)c4nc5ccccc5[nH]4

Canonical_SMILES c1ccc2c(c1)c(c[nH]2)C[N@@H+]1CC[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)/p+1/fC20H21N4/h22,24H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;7.7292,-7.111,0;0,1.0058,0;7.1349,-7.9224,0;.868,-.4978,0;7.3232,-6.1964,0;.868,1.5138,0;6.1345,-7.8192,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;6.3295,-6.0841,0;1.736,1.0058,0;5.7344,-6.8966,0;4.7817,-5.5745,0;2.4559,-4.1311,0;2.5652,-3.1371,0;4.0435,-3.7993,0;3.3699,-4.5405,0;3.0028,-1.2636,0;5.7408,-5.267,0;2.6938,1.3169,0;4.7779,-6.5815,0;3.5435,-2.9279,0;-.4327,-.2506,0;8.2263,-7.1645,0;-.4337,1.2545,0;7.3378,-8.3794,0;.8677,-.9978,0;7.6189,-5.7932,0;.868,2.0138,0;5.839,-8.2226,0;3.7858,.5023,0;2.2999,-4.6061,0;1.9672,-4.0252,0;2.0652,-3.1357,0;2.5133,-2.6398,0;4.449,-3.5067,0;4.3766,-4.1721,0;3.1186,-4.9727,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.3723,-6.8738,0;4.0005,-2.7252,0;

Duplicates ChEBI183707_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p7.sdf

Formula	C₂₀H₂₁N₄
MW	317.41
InChIKey	HJWOGWXKQZQUBC-GJXNOFOBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.1858
PSA	48.91
MR	102.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.65797
PM7_Total_Energy_ev	-3477.71173
PM7_Electronic_Energy_ev	-28108.98003
PM7_Dipole_Debye	5.8889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.594
PM7_LUMO_Energy_ev	-3.3
PM7_COSMO_Area_square_ang	341.53
PM7_COSMO_Volue_cubic_ang	390.96
PM7_Electron_Affinity_ev	3.3
PM7_Ionization_Energy_ev	11.594
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	6.686497347480106
OPENEYE_Name	2-[(1~{R},3~{S})-1-(1~{H}-indol-3-ylmethyl)pyrrolidin-1-ium-3-yl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)c(c[nH]2)C[NH+]3CCC(C3)c4nc5ccccc5[nH]4
Canonical_SMILES	c1ccc2c(c1)c(c[nH]2)C[N@@H+]1CC[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)/p+1/fC20H21N4/h22,24H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;7.7292,-7.111,0;0,1.0058,0;7.1349,-7.9224,0;.868,-.4978,0;7.3232,-6.1964,0;.868,1.5138,0;6.1345,-7.8192,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;6.3295,-6.0841,0;1.736,1.0058,0;5.7344,-6.8966,0;4.7817,-5.5745,0;2.4559,-4.1311,0;2.5652,-3.1371,0;4.0435,-3.7993,0;3.3699,-4.5405,0;3.0028,-1.2636,0;5.7408,-5.267,0;2.6938,1.3169,0;4.7779,-6.5815,0;3.5435,-2.9279,0;-.4327,-.2506,0;8.2263,-7.1645,0;-.4337,1.2545,0;7.3378,-8.3794,0;.8677,-.9978,0;7.6189,-5.7932,0;.868,2.0138,0;5.839,-8.2226,0;3.7858,.5023,0;2.2999,-4.6061,0;1.9672,-4.0252,0;2.0652,-3.1357,0;2.5133,-2.6398,0;4.449,-3.5067,0;4.3766,-4.1721,0;3.1186,-4.9727,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.3723,-6.8738,0;4.0005,-2.7252,0;
Duplicates	ChEBI183707_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183707_p7.sdf