CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197182_p0 (2540038)

Formula C₂₈H₃₂N₄

MW 424.59

InChIKey MODXHFBIMXXMRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

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 5.13

logP 5.0995

PSA 24.3

MR 139.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.22528

PM7_Total_Energy_ev -4614.08653

PM7_Electronic_Energy_ev -41802.18991

PM7_Dipole_Debye 4.12087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 473.15

PM7_COSMO_Volue_cubic_ang 554.8

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.4477476657888437

OPENEYE_Name 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]pyrrolo[2,3-c]pyridine

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4ccc5c4cncc5

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1ccc2c1cncc2

InChI 1/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2

InChI_3D 1S/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2

AuxInfo 1/0/N:1,2,3,4,5,6,25,24,7,8,9,10,11,12,13,27,26,15,20,21,22,23,14,16,17,18,19,28,29,31,30,32/E:(1,2)(3,4,5,6)(9,10,11,12)(19,20)(21,22)(25,26)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;;d12;s11s12;d7s8;d9s10;s14d16;;;s20;s21;;s24;s24;s25;s17s18;s13d14;s15s19s26;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.5623,-13.2264,0;1.824,-10.8118,0;5.5835,-13.0213,0;7.2336,-12.4852,0;2.0292,-9.8331,0;2.5652,-11.4832,0;5.273,-12.0652,0;6.9231,-11.5292,0;2.9852,-9.5225,0;3.5212,-11.1726,0;.868,.5079,0;2.6938,.311,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;5.9411,-11.3144,0;3.7361,-10.1907,0;1.736,-1.0071,0;5.2174,-6.279,0;3.5674,-6.815,0;5.5279,-7.2349,0;3.878,-7.7709,0;3.3117,-3.2205,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.9297,-5.1227,0;5.4004,-9.65,0;0,-1.0058,0;2.6938,-1.3184,0;4.2387,-6.0738,0;4.8597,-7.9856,0;6.7168,-13.7019,0;1.3485,-10.9663,0;5.2495,-13.3933,0;7.7226,-12.5899,0;1.6571,-9.499,0;2.4605,-11.9721,0;4.7836,-11.9627,0;7.2587,-11.1586,0;3.0877,-9.0331,0;3.8918,-11.5083,0;.868,1.0079,0;2.8483,.7865,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;5.2339,-5.7793,0;5.7124,-6.209,0;3.1257,-7.0493,0;3.2604,-6.4204,0;5.9689,-6.9994,0;5.8372,-7.6278,0;3.8586,-8.2706,0;3.3827,-7.8395,0;2.8362,-3.375,0;3.7873,-3.0661,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4052,-4.9682,0;3.4541,-5.2772,0;5.876,-9.4955,0;

Duplicates CHEMBL5197182_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p0.sdf

Formula	C₂₈H₃₂N₄
MW	424.59
InChIKey	MODXHFBIMXXMRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
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	5.13
logP	5.0995
PSA	24.3
MR	139.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.22528
PM7_Total_Energy_ev	-4614.08653
PM7_Electronic_Energy_ev	-41802.18991
PM7_Dipole_Debye	4.12087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	473.15
PM7_COSMO_Volue_cubic_ang	554.8
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.4477476657888437
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-1-yl)butyl]pyrrolo[2,3-c]pyridine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4ccc5c4cncc5
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1ccc2c1cncc2
InChI	1/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2
InChI_3D	1S/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2
AuxInfo	1/0/N:1,2,3,4,5,6,25,24,7,8,9,10,11,12,13,27,26,15,20,21,22,23,14,16,17,18,19,28,29,31,30,32/E:(1,2)(3,4,5,6)(9,10,11,12)(19,20)(21,22)(25,26)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;;d12;s11s12;d7s8;d9s10;s14d16;;;s20;s21;;s24;s24;s25;s17s18;s13d14;s15s19s26;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.5623,-13.2264,0;1.824,-10.8118,0;5.5835,-13.0213,0;7.2336,-12.4852,0;2.0292,-9.8331,0;2.5652,-11.4832,0;5.273,-12.0652,0;6.9231,-11.5292,0;2.9852,-9.5225,0;3.5212,-11.1726,0;.868,.5079,0;2.6938,.311,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;5.9411,-11.3144,0;3.7361,-10.1907,0;1.736,-1.0071,0;5.2174,-6.279,0;3.5674,-6.815,0;5.5279,-7.2349,0;3.878,-7.7709,0;3.3117,-3.2205,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.9297,-5.1227,0;5.4004,-9.65,0;0,-1.0058,0;2.6938,-1.3184,0;4.2387,-6.0738,0;4.8597,-7.9856,0;6.7168,-13.7019,0;1.3485,-10.9663,0;5.2495,-13.3933,0;7.7226,-12.5899,0;1.6571,-9.499,0;2.4605,-11.9721,0;4.7836,-11.9627,0;7.2587,-11.1586,0;3.0877,-9.0331,0;3.8918,-11.5083,0;.868,1.0079,0;2.8483,.7865,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;5.2339,-5.7793,0;5.7124,-6.209,0;3.1257,-7.0493,0;3.2604,-6.4204,0;5.9689,-6.9994,0;5.8372,-7.6278,0;3.8586,-8.2706,0;3.3827,-7.8395,0;2.8362,-3.375,0;3.7873,-3.0661,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4052,-4.9682,0;3.4541,-5.2772,0;5.876,-9.4955,0;
Duplicates	CHEMBL5197182_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p0.sdf