CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177619_p0 (93882)

Formula C₃₁H₃₈N₄

MW 466.67

InChIKey WLYWZMQECNKDLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 6.1818

PSA 24.3

MR 154.672

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.10922

PM7_Total_Energy_ev -5064.15518

PM7_Electronic_Energy_ev -49451.71362

PM7_Dipole_Debye 4.2358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 522.96

PM7_COSMO_Volue_cubic_ang 613.94

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 2.1643290365953467

OPENEYE_Name 5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-butyl-1-ethyl-benzimidazole

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4ccc5c(c4)nc(n5CC)CCCC

Canonical_SMILES CCCCc1nc2c(n1CC)ccc(c2)CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI 1/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3

InChI_3D 1S/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3

AuxInfo 1/0/N:24,25,28,30,29,1,2,3,4,5,6,7,8,9,10,27,11,12,20,21,22,23,13,26,16,14,15,17,18,19,31,32,34,35,33/E:(6,7)(8,9,10,11)(12,13,14,15)(19,20)(21,22)(26,27)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;;s20;s21;;;s16;s19;s24;s27s28;s25;s14s15;s17d19;s18s19s30;s20s21s26;s22s23s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:-8.2384,-5.7777,0;-6.8692,-.6389,0;-8.2427,-4.7776,0;-7.3731,-6.279,0;-5.8692,-.6346,0;-7.3705,-1.5042,0;-7.3729,-4.2738,0;-6.5033,-5.7751,0;-5.3654,-1.5044,0;-6.8667,-2.3741,0;;.868,.5079,0;.868,-1.5037,0;-6.4988,-4.77,0;-5.8616,-2.3786,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-1.7265,-3.0082,0;-2.596,-1.507,0;-2.5962,-3.512,0;-3.4657,-2.0108,0;5.2859,-2.5035,0;3.3119,2.2131,0;-.8653,-1.507,0;4.2858,-.5035,0;5.2859,-1.5035,0;5.2858,-.5035,0;3.0029,1.262,0;-4.9844,-3.8929,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-3.4701,-3.0158,0;-8.6711,-6.0283,0;-7.1198,-.2063,0;-8.6764,-4.5289,0;-7.3731,-6.779,0;-5.6204,-.2009,0;-7.8705,-1.5042,0;-7.3751,-3.7738,0;-6.0707,-6.0258,0;-4.8654,-1.5023,0;-7.1174,-2.8067,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2344,-2.9198,0;-1.5544,-3.4777,0;-2.9176,-1.1242,0;-2.2744,-1.1242,0;-2.2736,-3.8939,0;-2.9156,-3.8967,0;-3.9583,-2.0964,0;-3.6365,-1.5409,0;5.7859,-2.5035,0;4.7859,-2.5035,0;5.2859,-3.0035,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2858,-.0035,0;5.7858,-.5035,0;2.5273,1.4166,0;3.4784,1.1075,0;-4.7338,-4.3256,0;

Duplicates ChEBI177619_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p0.sdf

Formula	C₃₁H₃₈N₄
MW	466.67
InChIKey	WLYWZMQECNKDLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	6.1818
PSA	24.3
MR	154.672
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.10922
PM7_Total_Energy_ev	-5064.15518
PM7_Electronic_Energy_ev	-49451.71362
PM7_Dipole_Debye	4.2358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	522.96
PM7_COSMO_Volue_cubic_ang	613.94
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	2.1643290365953467
OPENEYE_Name	5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-butyl-1-ethyl-benzimidazole
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4ccc5c(c4)nc(n5CC)CCCC
Canonical_SMILES	CCCCc1nc2c(n1CC)ccc(c2)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI	1/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3
InChI_3D	1S/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3
AuxInfo	1/0/N:24,25,28,30,29,1,2,3,4,5,6,7,8,9,10,27,11,12,20,21,22,23,13,26,16,14,15,17,18,19,31,32,34,35,33/E:(6,7)(8,9,10,11)(12,13,14,15)(19,20)(21,22)(26,27)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;;s20;s21;;;s16;s19;s24;s27s28;s25;s14s15;s17d19;s18s19s30;s20s21s26;s22s23s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:-8.2384,-5.7777,0;-6.8692,-.6389,0;-8.2427,-4.7776,0;-7.3731,-6.279,0;-5.8692,-.6346,0;-7.3705,-1.5042,0;-7.3729,-4.2738,0;-6.5033,-5.7751,0;-5.3654,-1.5044,0;-6.8667,-2.3741,0;;.868,.5079,0;.868,-1.5037,0;-6.4988,-4.77,0;-5.8616,-2.3786,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-1.7265,-3.0082,0;-2.596,-1.507,0;-2.5962,-3.512,0;-3.4657,-2.0108,0;5.2859,-2.5035,0;3.3119,2.2131,0;-.8653,-1.507,0;4.2858,-.5035,0;5.2859,-1.5035,0;5.2858,-.5035,0;3.0029,1.262,0;-4.9844,-3.8929,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-3.4701,-3.0158,0;-8.6711,-6.0283,0;-7.1198,-.2063,0;-8.6764,-4.5289,0;-7.3731,-6.779,0;-5.6204,-.2009,0;-7.8705,-1.5042,0;-7.3751,-3.7738,0;-6.0707,-6.0258,0;-4.8654,-1.5023,0;-7.1174,-2.8067,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2344,-2.9198,0;-1.5544,-3.4777,0;-2.9176,-1.1242,0;-2.2744,-1.1242,0;-2.2736,-3.8939,0;-2.9156,-3.8967,0;-3.9583,-2.0964,0;-3.6365,-1.5409,0;5.7859,-2.5035,0;4.7859,-2.5035,0;5.2859,-3.0035,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2858,-.0035,0;5.7858,-.5035,0;2.5273,1.4166,0;3.4784,1.1075,0;-4.7338,-4.3256,0;
Duplicates	ChEBI177619_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p0.sdf