CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199995_p0 (2542994)

Formula C₂₈H₃₀N₄O₂

MW 454.57

InChIKey KVCQGKXGOOUPLT-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.8431

PSA 82.05

MR 135.279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.97996

PM7_Total_Energy_ev -5179.33712

PM7_Electronic_Energy_ev -46923.23728

PM7_Dipole_Debye 4.35166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 493.02

PM7_COSMO_Volue_cubic_ang 570.67

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.538046905222437

OPENEYE_Name ~{N}-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrrole-3-carboxamide

SMILES c1cc(ccc1Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)CN)C)Cn4ccccc4=O

Canonical_SMILES NCc1ccc(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)/f/h30H

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)

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;3.4326,13.6286,0;4.839,12.6126,0;2.8439,12.8138,0;4.2504,11.7978,0;-.5032,9.5626,0;.4983,9.5642,0;0,6.0208,0;0,4.0104,0;4.4271,13.5239,0;3.2499,11.8942,0;-.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;5.0127,14.3345,0;2.6643,11.0836,0;0,8.0208,0;0,2.0104,0;5.5982,15.1451,0;2.0787,10.273,0;-1.735,2.0001,0;.6747,11.2872,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.2286,14.0851,0;5.3365,12.5624,0;2.3467,12.8661,0;4.4563,11.3422,0;-.7982,9.9663,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.9139,8.7756,0;-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;5.418,14.0417,0;4.6074,14.6273,0;2.259,11.3764,0;3.0696,10.7908,0;6.0956,15.0942,0;5.3936,15.6013,0;2.2833,9.8168,0;

Duplicates CHEMBL5199995_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p0.sdf

Formula	C₂₈H₃₀N₄O₂
MW	454.57
InChIKey	KVCQGKXGOOUPLT-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.8431
PSA	82.05
MR	135.279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.97996
PM7_Total_Energy_ev	-5179.33712
PM7_Electronic_Energy_ev	-46923.23728
PM7_Dipole_Debye	4.35166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	493.02
PM7_COSMO_Volue_cubic_ang	570.67
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.538046905222437
OPENEYE_Name	~{N}-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILES	c1cc(ccc1Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)CN)C)Cn4ccccc4=O
Canonical_SMILES	NCc1ccc(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)/f/h30H
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)
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;3.4326,13.6286,0;4.839,12.6126,0;2.8439,12.8138,0;4.2504,11.7978,0;-.5032,9.5626,0;.4983,9.5642,0;0,6.0208,0;0,4.0104,0;4.4271,13.5239,0;3.2499,11.8942,0;-.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;5.0127,14.3345,0;2.6643,11.0836,0;0,8.0208,0;0,2.0104,0;5.5982,15.1451,0;2.0787,10.273,0;-1.735,2.0001,0;.6747,11.2872,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.2286,14.0851,0;5.3365,12.5624,0;2.3467,12.8661,0;4.4563,11.3422,0;-.7982,9.9663,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-1.9139,8.7756,0;-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;5.418,14.0417,0;4.6074,14.6273,0;2.259,11.3764,0;3.0696,10.7908,0;6.0956,15.0942,0;5.3936,15.6013,0;2.2833,9.8168,0;
Duplicates	CHEMBL5199995_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199995_p0.sdf