CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177661_p7 (93924)

Formula C₂₉H₃₃N₄

MW 437.61

InChIKey HTDFEXRUDGWNHA-WPGKTQETNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.52

logP 5.6907

PSA 36.36

MR 144.401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.82897

PM7_Total_Energy_ev -4745.07549

PM7_Electronic_Energy_ev -45211.01104

PM7_Dipole_Debye 8.42713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.616

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 483.7

PM7_COSMO_Volue_cubic_ang 568.19

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 10.616

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -7.076

PM7_Electronigativity_ev 7.076

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 7.072002259887006

OPENEYE_Name 1-benzhydryl-4-[[5-methyl-2-(p-tolyl)-1~{H}-imidazol-4-yl]methyl]piperazin-1-ium

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)Cc4c([nH]c(n4)c5ccc(cc5)C)C

Canonical_SMILES Cc1ccc(cc1)c1nc(c([nH]1)C)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI 1/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/p+1/fC29H33N4/h30,33H/q+1

InChI_3D 1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/p+1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,9,10,11,12,13,14,7,8,22,23,24,25,28,16,20,17,18,15,19,29,21,31,30,32,33/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;s13d14;d9s10;d11s12;;d19;s15;;;s22;s23;s16;s20;s19;s17s18;s19d21;s20s21;s22s23s28;s24s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s33;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;2.9502,-4.7418,0;1.5465,-5.7616,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;3.541,-5.555,0;2.1374,-6.5748,0;1.9559,-4.8492,0;3.1376,-6.4757,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-2.4976,0;.0591,-3.0865,0;1.3682,-4.0402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.7254,-7.2847,0;-.8914,-2.7758,0;.8674,-1.4976,0;-.2601,2.851,0;1.6768,-3.0873,0;.3637,-4.0392,0;.8674,-.4976,0;.8674,1.5126,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;3.1529,-4.2847,0;1.0492,-5.8131,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;4.0381,-5.5013,0;1.9327,-7.031,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.3209,-7.5786,0;4.1299,-6.9908,0;4.0193,-7.6892,0;-.7361,-2.3006,0;-1.0467,-3.2511,0;-1.3666,-2.6205,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;.0687,-4.4429,0;1.1895,1.895,0;

Duplicates ChEBI177661_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p7.sdf

Formula	C₂₉H₃₃N₄
MW	437.61
InChIKey	HTDFEXRUDGWNHA-WPGKTQETNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.52
logP	5.6907
PSA	36.36
MR	144.401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.82897
PM7_Total_Energy_ev	-4745.07549
PM7_Electronic_Energy_ev	-45211.01104
PM7_Dipole_Debye	8.42713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.616
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	483.7
PM7_COSMO_Volue_cubic_ang	568.19
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	10.616
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-7.076
PM7_Electronigativity_ev	7.076
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	7.072002259887006
OPENEYE_Name	1-benzhydryl-4-[[5-methyl-2-(p-tolyl)-1~{H}-imidazol-4-yl]methyl]piperazin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)Cc4c([nH]c(n4)c5ccc(cc5)C)C
Canonical_SMILES	Cc1ccc(cc1)c1nc(c([nH]1)C)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI	1/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/p+1/fC29H33N4/h30,33H/q+1
InChI_3D	1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/p+1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,9,10,11,12,13,14,7,8,22,23,24,25,28,16,20,17,18,15,19,29,21,31,30,32,33/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;s13d14;d9s10;d11s12;;d19;s15;;;s22;s23;s16;s20;s19;s17s18;s19d21;s20s21;s22s23s28;s24s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s33;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;2.9502,-4.7418,0;1.5465,-5.7616,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;3.541,-5.555,0;2.1374,-6.5748,0;1.9559,-4.8492,0;3.1376,-6.4757,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-2.4976,0;.0591,-3.0865,0;1.3682,-4.0402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.7254,-7.2847,0;-.8914,-2.7758,0;.8674,-1.4976,0;-.2601,2.851,0;1.6768,-3.0873,0;.3637,-4.0392,0;.8674,-.4976,0;.8674,1.5126,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;3.1529,-4.2847,0;1.0492,-5.8131,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;4.0381,-5.5013,0;1.9327,-7.031,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.3209,-7.5786,0;4.1299,-6.9908,0;4.0193,-7.6892,0;-.7361,-2.3006,0;-1.0467,-3.2511,0;-1.3666,-2.6205,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;.0687,-4.4429,0;1.1895,1.895,0;
Duplicates	ChEBI177661_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p7.sdf