CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196221_p7 (2538982)

Formula C₂₈H₃₁N₄O₂

MW 455.58

InChIKey GAXVYKWKQSGVIF-JCHSKKPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.7407

PSA 60.59

MR 141.812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.02616

PM7_Total_Energy_ev -5185.85777

PM7_Electronic_Energy_ev -44137.63356

PM7_Dipole_Debye 34.24383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 499.62

PM7_COSMO_Volue_cubic_ang 555.96

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 5.986

PM7_Global_Hardness_ev 2.993

PM7_Global_Softness_ev 0.3341129301703976

PM7_Chemical_Potential_ev -6.897

PM7_Electronigativity_ev 6.897

PM7_Back_Donation_Energy_ev -0.74825

PM7_Electrophilicity_ev 7.9466436685599735

OPENEYE_Name ~{N}-[4-[5-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]benzimidazol-1-yl]phenyl]acetamide

SMILES c1cc2c(cc1c3ccc(cc3)OCC[NH+]4CCCCC4)ncn2c5ccc(cc5)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)n1cnc2c1ccc(c2)c1ccc(cc1)OCC[NH+]1CCCCC1

InChI 1/C28H30N4O2/c1-21(33)30-24-8-10-25(11-9-24)32-20-29-27-19-23(7-14-28(27)32)22-5-12-26(13-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,19-20H,2-4,15-18H2,1H3,(H,30,33)/p+1/fC28H31N4O2/h30-31H/q+1

InChI_3D 1S/C28H30N4O2/c1-21(33)30-24-8-10-25(11-9-24)32-20-29-27-19-23(7-14-28(27)32)22-5-12-26(13-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,19-20H,2-4,15-18H2,1H3,(H,30,33)/p+1

AuxInfo 1/1/N:26,21,22,23,2,3,1,7,8,5,6,9,10,4,24,25,27,28,11,12,20,13,14,18,17,19,15,16,29,32,31,30,33,34/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;;s2d3;s1d11s13;s11;s4d15;s5d6;s7d8;s9d10;;;s21;s21;s22;s23;s20;;s27;d12s15;s12s16s17;s24s25s27;s18s20;d20;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s31;/rC:;-.861,-2.507,0;-1.7306,-1.0057,0;.868,.5079,0;3.9816,1.4671,0;2.3316,2.0033,0;4.2923,2.4231,0;2.6422,2.9593,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;.868,-1.5037,0;3.2858,-.5036,0;-.8653,-1.507,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;3.6242,3.174,0;-2.605,-2.5147,0;4.9114,4.333,0;-4.7582,-8.3052,0;-5.1024,-7.3663,0;-3.7739,-8.4823,0;-4.4558,-6.5966,0;-3.1274,-7.7126,0;5.2204,5.284,0;-3.4675,-5.0159,0;-3.4689,-4.0159,0;2.6938,-1.3184,0;2.6938,.311,0;-3.465,-6.7659,0;3.9332,4.1251,0;5.5805,3.5898,0;-3.4703,-3.0159,0;-.4337,.2487,0;-.4273,-2.7558,0;-1.7306,-.5057,0;.868,1.0079,0;4.3156,1.095,0;1.8426,1.8986,0;4.7817,2.5256,0;2.3066,3.3299,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;.8677,-2.0037,0;3.7858,-.5036,0;-4.7589,-8.8052,0;-5.2505,-8.3922,0;-5.5351,-7.6169,0;-5.4239,-6.9834,0;-3.3413,-8.7329,0;-3.9461,-8.9517,0;-4.8892,-6.3472,0;-4.2864,-6.1262,0;-2.6932,-7.4645,0;-2.8069,-8.0964,0;5.6959,5.1295,0;4.7449,5.4385,0;5.3749,5.7595,0;-2.9675,-5.0152,0;-3.9675,-5.0166,0;-3.9689,-4.0166,0;-2.9689,-4.0152,0;3.5987,4.4967,0;-2.9724,-6.6803,0;

Duplicates CHEMBL5196221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196221_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196221_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196221_p7.sdf

Formula	C₂₈H₃₁N₄O₂
MW	455.58
InChIKey	GAXVYKWKQSGVIF-JCHSKKPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.7407
PSA	60.59
MR	141.812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.02616
PM7_Total_Energy_ev	-5185.85777
PM7_Electronic_Energy_ev	-44137.63356
PM7_Dipole_Debye	34.24383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	499.62
PM7_COSMO_Volue_cubic_ang	555.96
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	5.986
PM7_Global_Hardness_ev	2.993
PM7_Global_Softness_ev	0.3341129301703976
PM7_Chemical_Potential_ev	-6.897
PM7_Electronigativity_ev	6.897
PM7_Back_Donation_Energy_ev	-0.74825
PM7_Electrophilicity_ev	7.9466436685599735
OPENEYE_Name	~{N}-[4-[5-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]benzimidazol-1-yl]phenyl]acetamide
SMILES	c1cc2c(cc1c3ccc(cc3)OCC[NH+]4CCCCC4)ncn2c5ccc(cc5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)n1cnc2c1ccc(c2)c1ccc(cc1)OCC[NH+]1CCCCC1
InChI	1/C28H30N4O2/c1-21(33)30-24-8-10-25(11-9-24)32-20-29-27-19-23(7-14-28(27)32)22-5-12-26(13-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,19-20H,2-4,15-18H2,1H3,(H,30,33)/p+1/fC28H31N4O2/h30-31H/q+1
InChI_3D	1S/C28H30N4O2/c1-21(33)30-24-8-10-25(11-9-24)32-20-29-27-19-23(7-14-28(27)32)22-5-12-26(13-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,19-20H,2-4,15-18H2,1H3,(H,30,33)/p+1
AuxInfo	1/1/N:26,21,22,23,2,3,1,7,8,5,6,9,10,4,24,25,27,28,11,12,20,13,14,18,17,19,15,16,29,32,31,30,33,34/E:(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;;s2d3;s1d11s13;s11;s4d15;s5d6;s7d8;s9d10;;;s21;s21;s22;s23;s20;;s27;d12s15;s12s16s17;s24s25s27;s18s20;d20;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s31;/rC:;-.861,-2.507,0;-1.7306,-1.0057,0;.868,.5079,0;3.9816,1.4671,0;2.3316,2.0033,0;4.2923,2.4231,0;2.6422,2.9593,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;.868,-1.5037,0;3.2858,-.5036,0;-.8653,-1.507,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;3.6242,3.174,0;-2.605,-2.5147,0;4.9114,4.333,0;-4.7582,-8.3052,0;-5.1024,-7.3663,0;-3.7739,-8.4823,0;-4.4558,-6.5966,0;-3.1274,-7.7126,0;5.2204,5.284,0;-3.4675,-5.0159,0;-3.4689,-4.0159,0;2.6938,-1.3184,0;2.6938,.311,0;-3.465,-6.7659,0;3.9332,4.1251,0;5.5805,3.5898,0;-3.4703,-3.0159,0;-.4337,.2487,0;-.4273,-2.7558,0;-1.7306,-.5057,0;.868,1.0079,0;4.3156,1.095,0;1.8426,1.8986,0;4.7817,2.5256,0;2.3066,3.3299,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;.8677,-2.0037,0;3.7858,-.5036,0;-4.7589,-8.8052,0;-5.2505,-8.3922,0;-5.5351,-7.6169,0;-5.4239,-6.9834,0;-3.3413,-8.7329,0;-3.9461,-8.9517,0;-4.8892,-6.3472,0;-4.2864,-6.1262,0;-2.6932,-7.4645,0;-2.8069,-8.0964,0;5.6959,5.1295,0;4.7449,5.4385,0;5.3749,5.7595,0;-2.9675,-5.0152,0;-3.9675,-5.0166,0;-3.9689,-4.0166,0;-2.9689,-4.0152,0;3.5987,4.4967,0;-2.9724,-6.6803,0;
Duplicates	CHEMBL5196221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196221_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196221_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196221_p7.sdf