CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177661_p0 (93923)

Formula C₂₉H₃₂N₄

MW 436.6

InChIKey HTDFEXRUDGWNHA-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.4765

PSA 35.16

MR 143.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.16032

PM7_Total_Energy_ev -4737.3385

PM7_Electronic_Energy_ev -44497.39752

PM7_Dipole_Debye 3.85752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 478.83

PM7_COSMO_Volue_cubic_ang 565.74

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.244655085357057

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4c([nH]c(n4)c5ccc(cc5)C)C

Canonical_SMILES Cc1ccc(cc1)c1nc(c([nH]1)C)CN1CCN(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)/f/h30H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;2.9502,-4.7418,0;1.5465,-5.7616,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;3.541,-5.555,0;2.1374,-6.5748,0;1.9559,-4.8492,0;3.1376,-6.4757,0;.8674,5.0126,0;2.6174,3.2626,0;.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;.8674,3.2626,0;1.6768,-3.0873,0;.3637,-4.0392,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;3.1529,-4.2847,0;1.0492,-5.8131,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;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;.3674,3.2626,0;.0687,-4.4429,0;

Duplicates ChEBI177661_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p0.sdf

Formula	C₂₉H₃₂N₄
MW	436.6
InChIKey	HTDFEXRUDGWNHA-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.4765
PSA	35.16
MR	143.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.16032
PM7_Total_Energy_ev	-4737.3385
PM7_Electronic_Energy_ev	-44497.39752
PM7_Dipole_Debye	3.85752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	478.83
PM7_COSMO_Volue_cubic_ang	565.74
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.244655085357057
OPENEYE_Name	1-benzhydryl-4-[[5-methyl-2-(p-tolyl)-1~{H}-imidazol-4-yl]methyl]piperazine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4c([nH]c(n4)c5ccc(cc5)C)C
Canonical_SMILES	Cc1ccc(cc1)c1nc(c([nH]1)C)CN1CCN(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)/f/h30H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;2.9502,-4.7418,0;1.5465,-5.7616,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;3.541,-5.555,0;2.1374,-6.5748,0;1.9559,-4.8492,0;3.1376,-6.4757,0;.8674,5.0126,0;2.6174,3.2626,0;.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;.8674,3.2626,0;1.6768,-3.0873,0;.3637,-4.0392,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;3.1529,-4.2847,0;1.0492,-5.8131,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;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;.3674,3.2626,0;.0687,-4.4429,0;
Duplicates	ChEBI177661_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177661_p0.sdf