CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199995_p7 (2542995)

Formula C₂₈H₃₁N₄O₂

MW 455.58

InChIKey KVCQGKXGOOUPLT-JAKJOYDZNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.426

PSA 83.67

MR 136.536

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.16322

PM7_Total_Energy_ev -5186.31562

PM7_Electronic_Energy_ev -47188.79413

PM7_Dipole_Debye 31.78498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.379

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 490.94

PM7_COSMO_Volue_cubic_ang 573.03

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 10.379

PM7_Energy_Gap_ev 6.419

PM7_Global_Hardness_ev 3.2095

PM7_Global_Softness_ev 0.31157501168406293

PM7_Chemical_Potential_ev -7.1695

PM7_Electronigativity_ev 7.1695

PM7_Back_Donation_Energy_ev -0.802375

PM7_Electrophilicity_ev 8.0077473516124

OPENEYE_Name [4-[[[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrrole-3-carbonyl]amino]methyl]phenyl]methylammonium

SMILES c1cc(ccc1Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C)Cn4ccccc4=O

Canonical_SMILES [NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1ccc(cc1)Cn1ccccc1=O)C

InChI 1/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34)/p+1/fC28H31N4O2/h29-30H/q+1

InChI_3D 1S/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34)/p+1

AuxInfo 1/1/N:23,24,17,19,18,5,6,7,8,3,4,1,2,20,9,27,28,26,25,15,16,13,14,12,11,10,21,22,31,32,30,29,33,34/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s9;s1d2;s3d4;s5d6;s7d8;d9;d10;;d17;s17;d19;s18;s10;s15;s16;s11;s12;s13;s14;s15s16s25;s20s21s26;s27;s22s28;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s32;s31;/rC:-.8675,5.5233,0;.8675,5.5233,0;-.8675,4.5181,0;.8675,4.5181,0;-3.6544,10.8582,0;-3.4778,12.5842,0;-2.6544,10.7559,0;-2.4778,12.4819,0;-.5032,9.5626,0;.4983,9.5642,0;0,6.0208,0;0,4.0104,0;-4.061,11.7719,0;-2.061,11.5672,0;-.8082,8.6104,0;.8116,8.6128,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.0839,10.3748,0;-1.7589,8.3003,0;2.4775,8.0769,0;0,7.0208,0;0,3.0104,0;-5.0558,11.8737,0;-.3201,11.389,0;0,8.0208,0;0,2.0104,0;-6.0506,11.9755,0;.6747,11.2872,0;-1.735,2.0001,0;2.0787,10.273,0;-1.3001,5.7739,0;1.3002,5.7739,0;-1.3012,4.2694,0;1.3012,4.2694,0;-3.9478,10.4533,0;-3.683,13.0401,0;-2.4511,10.2991,0;-2.1862,12.888,0;-.7982,9.9663,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.914,8.7756,0;-1.6039,7.8249,0;-2.2343,8.1452,0;2.3244,7.601,0;2.6306,8.5529,0;2.9535,7.9238,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-5.0049,12.3711,0;-5.1067,11.3763,0;-.371,10.8916,0;-.2692,11.8864,0;-5.9997,12.4729,0;-6.1015,11.4781,0;.9675,11.6925,0;-6.548,12.0264,0;

Duplicates CHEMBL5199995_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p7.sdf

Formula	C₂₈H₃₁N₄O₂
MW	455.58
InChIKey	KVCQGKXGOOUPLT-JAKJOYDZNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.426
PSA	83.67
MR	136.536
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.16322
PM7_Total_Energy_ev	-5186.31562
PM7_Electronic_Energy_ev	-47188.79413
PM7_Dipole_Debye	31.78498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.379
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	490.94
PM7_COSMO_Volue_cubic_ang	573.03
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	10.379
PM7_Energy_Gap_ev	6.419
PM7_Global_Hardness_ev	3.2095
PM7_Global_Softness_ev	0.31157501168406293
PM7_Chemical_Potential_ev	-7.1695
PM7_Electronigativity_ev	7.1695
PM7_Back_Donation_Energy_ev	-0.802375
PM7_Electrophilicity_ev	8.0077473516124
OPENEYE_Name	[4-[[[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrrole-3-carbonyl]amino]methyl]phenyl]methylammonium
SMILES	c1cc(ccc1Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C)Cn4ccccc4=O
Canonical_SMILES	[NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1ccc(cc1)Cn1ccccc1=O)C
InChI	1/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34)/p+1/fC28H31N4O2/h29-30H/q+1
InChI_3D	1S/C28H30N4O2/c1-20-15-26(28(34)30-17-23-8-6-22(16-29)7-9-23)21(2)32(20)19-25-12-10-24(11-13-25)18-31-14-4-3-5-27(31)33/h3-15H,16-19,29H2,1-2H3,(H,30,34)/p+1
AuxInfo	1/1/N:23,24,17,19,18,5,6,7,8,3,4,1,2,20,9,27,28,26,25,15,16,13,14,12,11,10,21,22,31,32,30,29,33,34/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s9;s1d2;s3d4;s5d6;s7d8;d9;d10;;d17;s17;d19;s18;s10;s15;s16;s11;s12;s13;s14;s15s16s25;s20s21s26;s27;s22s28;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s32;s31;/rC:-.8675,5.5233,0;.8675,5.5233,0;-.8675,4.5181,0;.8675,4.5181,0;-3.6544,10.8582,0;-3.4778,12.5842,0;-2.6544,10.7559,0;-2.4778,12.4819,0;-.5032,9.5626,0;.4983,9.5642,0;0,6.0208,0;0,4.0104,0;-4.061,11.7719,0;-2.061,11.5672,0;-.8082,8.6104,0;.8116,8.6128,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.0839,10.3748,0;-1.7589,8.3003,0;2.4775,8.0769,0;0,7.0208,0;0,3.0104,0;-5.0558,11.8737,0;-.3201,11.389,0;0,8.0208,0;0,2.0104,0;-6.0506,11.9755,0;.6747,11.2872,0;-1.735,2.0001,0;2.0787,10.273,0;-1.3001,5.7739,0;1.3002,5.7739,0;-1.3012,4.2694,0;1.3012,4.2694,0;-3.9478,10.4533,0;-3.683,13.0401,0;-2.4511,10.2991,0;-2.1862,12.888,0;-.7982,9.9663,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.914,8.7756,0;-1.6039,7.8249,0;-2.2343,8.1452,0;2.3244,7.601,0;2.6306,8.5529,0;2.9535,7.9238,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-5.0049,12.3711,0;-5.1067,11.3763,0;-.371,10.8916,0;-.2692,11.8864,0;-5.9997,12.4729,0;-6.1015,11.4781,0;.9675,11.6925,0;-6.548,12.0264,0;
Duplicates	CHEMBL5199995_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p7.sdf