CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177619_p7 (93883)

Formula C₃₁H₃₉N₄

MW 467.68

InChIKey WLYWZMQECNKDLI-YYRUWKEXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 6.396

PSA 25.5

MR 155.635

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.42147

PM7_Total_Energy_ev -5071.8168

PM7_Electronic_Energy_ev -50146.59655

PM7_Dipole_Debye 12.26786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.741

PM7_LUMO_Energy_ev -3.596

PM7_COSMO_Area_square_ang 524.55

PM7_COSMO_Volue_cubic_ang 618.82

PM7_Electron_Affinity_ev 3.596

PM7_Ionization_Energy_ev 10.741

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -7.1685

PM7_Electronigativity_ev 7.1685

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 7.192077291812456

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

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)Cc4ccc5c(c4)nc(n5CC)CCCC

Canonical_SMILES CCCCc1nc2c(n1CC)ccc(c2)CN1CC[NH+](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/p+1/fC31H39N4/h34H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-5.3375,-8.2001,0;-7.6011,-3.3878,0;-5.9851,-7.438,0;-4.3528,-8.026,0;-6.839,-2.7403,0;-7.427,-4.3726,0;-5.6445,-6.4923,0;-4.0121,-7.0803,0;-5.8933,-3.0809,0;-6.4813,-4.7133,0;;.868,.5079,0;.868,-1.5037,0;-4.6562,-6.3087,0;-5.7096,-4.0692,0;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;-4.0632,-4.6622,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-3.4701,-3.0158,0;-5.507,-8.6705,0;-8.0715,-3.2184,0;-6.4771,-7.5272,0;-4.0307,-8.4084,0;-6.9282,-2.2483,0;-7.8094,-4.6947,0;-5.9683,-6.1113,0;-3.5198,-6.9933,0;-5.5123,-2.7571,0;-6.3943,-5.2056,0;-.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;-3.5928,-4.8317,0;-3.9625,-2.9287,0;

Duplicates ChEBI177619_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p7.sdf

Formula	C₃₁H₃₉N₄
MW	467.68
InChIKey	WLYWZMQECNKDLI-YYRUWKEXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	6.396
PSA	25.5
MR	155.635
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.42147
PM7_Total_Energy_ev	-5071.8168
PM7_Electronic_Energy_ev	-50146.59655
PM7_Dipole_Debye	12.26786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.741
PM7_LUMO_Energy_ev	-3.596
PM7_COSMO_Area_square_ang	524.55
PM7_COSMO_Volue_cubic_ang	618.82
PM7_Electron_Affinity_ev	3.596
PM7_Ionization_Energy_ev	10.741
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-7.1685
PM7_Electronigativity_ev	7.1685
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	7.192077291812456
OPENEYE_Name	5-[(4-benzhydrylpiperazin-4-ium-1-yl)methyl]-2-butyl-1-ethyl-benzimidazole
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)Cc4ccc5c(c4)nc(n5CC)CCCC
Canonical_SMILES	CCCCc1nc2c(n1CC)ccc(c2)CN1CC[NH+](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/p+1/fC31H39N4/h34H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-5.3375,-8.2001,0;-7.6011,-3.3878,0;-5.9851,-7.438,0;-4.3528,-8.026,0;-6.839,-2.7403,0;-7.427,-4.3726,0;-5.6445,-6.4923,0;-4.0121,-7.0803,0;-5.8933,-3.0809,0;-6.4813,-4.7133,0;;.868,.5079,0;.868,-1.5037,0;-4.6562,-6.3087,0;-5.7096,-4.0692,0;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;-4.0632,-4.6622,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-3.4701,-3.0158,0;-5.507,-8.6705,0;-8.0715,-3.2184,0;-6.4771,-7.5272,0;-4.0307,-8.4084,0;-6.9282,-2.2483,0;-7.8094,-4.6947,0;-5.9683,-6.1113,0;-3.5198,-6.9933,0;-5.5123,-2.7571,0;-6.3943,-5.2056,0;-.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;-3.5928,-4.8317,0;-3.9625,-2.9287,0;
Duplicates	ChEBI177619_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177619_p7.sdf