CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195388 (2538100)

Formula C₃₀H₃₃N₅O₄

MW 527.62

InChIKey BEGSAJJKBJPAIG-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 3.4479

PSA 111.71

MR 156.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.4988

PM7_Total_Energy_ev -6242.16643

PM7_Electronic_Energy_ev -60527.76037

PM7_Dipole_Debye 5.87029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 545.35

PM7_COSMO_Volue_cubic_ang 643.87

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.303501773948302

OPENEYE_Name ~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-2-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4ccccn4

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1ccccn1

InChI 1/C30H33N5O4/c1-2-27(36)32-17-8-6-15-26(33-28(37)25-14-5-7-16-31-25)30(39)35-20-18-34(19-21-35)29(38)24-13-9-11-22-10-3-4-12-23(22)24/h2-5,7,9-14,16,26H,1,6,8,15,17-21H2,(H,32,36)(H,33,37)/f/h32-33H

InChI_3D 1S/C30H33N5O4/c1-2-27(36)32-17-8-6-15-26(33-28(37)25-14-5-7-16-31-25)30(39)35-20-18-34(19-21-35)29(38)24-13-9-11-22-10-3-4-12-23(22)24/h2-5,7,9-14,16,26H,1,6,8,15,17-21H2,(H,32,36)(H,33,37)/t26-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,26,5,27,4,6,8,7,9,10,28,11,29,22,23,24,25,12,13,14,15,30,20,19,18,21,31,35,34,32,33,38,37,36,39/E:(18,19)(20,21)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;d4;s4;s3;s5;d6s8;d7s12;d9s13;d10;;d16;s14;s15;s17;;;;s22;s23;;s26;s26;s27;s21s28;d11s15;s18s22s23;s21s24s25;s19s30;s20s29;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:4.764,11.9521,0;5.2619,11.0783,0;;1.7461,10.2298,0;-.8675,.4975,0;3.7635,11.9549,0;4.7593,10.2074,0;2.2547,11.0964,0;2.2452,9.3566,0;.8675,.4975,0;-.8675,1.5027,0;3.2547,11.092,0;3.7538,10.2189,0;3.2528,9.3502,0;.8675,1.5027,0;8.3079,5.6147,0;7.4433,6.1173,0;4.1233,7.8321,0;1.735,2.0001,0;6.5758,5.6199,0;2.108,4.3651,0;2.6208,6.9733,0;4.1206,6.1014,0;2.1157,6.1043,0;3.6155,5.2325,0;3.9704,3.1275,0;4.8379,3.625,0;3.1029,2.6301,0;5.7054,4.1224,0;2.6054,3.4976,0;0,2.0104,0;3.6208,6.9675,0;2.6106,5.2296,0;1.7379,3.0001,0;6.5729,4.6199,0;5.1233,7.8291,0;2.5995,1.4976,0;5.7113,6.1224,0;1.108,4.368,0;5.0158,12.3841,0;5.7619,11.077,0;0,-.5,0;1.2461,10.2326,0;-1.3001,.2469,0;3.516,12.3894,0;5.0069,9.773,0;2.0072,11.5308,0;1.9928,8.925,0;1.3001,.2469,0;-1.3012,1.7514,0;8.7416,5.8635,0;8.3064,5.1147,0;7.4448,6.6173,0;2.71,7.4652,0;2.1516,7.1461,0;4.503,5.7793,0;4.504,6.4224,0;1.7342,6.4276,0;1.7305,5.7855,0;3.5291,4.74,0;4.0852,5.061,0;3.7217,3.5613,0;4.2191,2.6938,0;5.0866,3.1912,0;4.5892,4.0587,0;2.6691,2.3814,0;3.3516,2.1963,0;5.9541,3.6887,0;5.4567,4.5562,0;3.0392,3.7463,0;1.3057,3.2514,0;7.0051,4.3686,0;

Duplicates CHEMBL5195388

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195388.sdf

Formula	C₃₀H₃₃N₅O₄
MW	527.62
InChIKey	BEGSAJJKBJPAIG-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	3.4479
PSA	111.71
MR	156.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.4988
PM7_Total_Energy_ev	-6242.16643
PM7_Electronic_Energy_ev	-60527.76037
PM7_Dipole_Debye	5.87029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	545.35
PM7_COSMO_Volue_cubic_ang	643.87
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.303501773948302
OPENEYE_Name	~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-2-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4ccccn4
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1ccccn1
InChI	1/C30H33N5O4/c1-2-27(36)32-17-8-6-15-26(33-28(37)25-14-5-7-16-31-25)30(39)35-20-18-34(19-21-35)29(38)24-13-9-11-22-10-3-4-12-23(22)24/h2-5,7,9-14,16,26H,1,6,8,15,17-21H2,(H,32,36)(H,33,37)/f/h32-33H
InChI_3D	1S/C30H33N5O4/c1-2-27(36)32-17-8-6-15-26(33-28(37)25-14-5-7-16-31-25)30(39)35-20-18-34(19-21-35)29(38)24-13-9-11-22-10-3-4-12-23(22)24/h2-5,7,9-14,16,26H,1,6,8,15,17-21H2,(H,32,36)(H,33,37)/t26-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,26,5,27,4,6,8,7,9,10,28,11,29,22,23,24,25,12,13,14,15,30,20,19,18,21,31,35,34,32,33,38,37,36,39/E:(18,19)(20,21)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;d4;s4;s3;s5;d6s8;d7s12;d9s13;d10;;d16;s14;s15;s17;;;;s22;s23;;s26;s26;s27;s21s28;d11s15;s18s22s23;s21s24s25;s19s30;s20s29;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:4.764,11.9521,0;5.2619,11.0783,0;;1.7461,10.2298,0;-.8675,.4975,0;3.7635,11.9549,0;4.7593,10.2074,0;2.2547,11.0964,0;2.2452,9.3566,0;.8675,.4975,0;-.8675,1.5027,0;3.2547,11.092,0;3.7538,10.2189,0;3.2528,9.3502,0;.8675,1.5027,0;8.3079,5.6147,0;7.4433,6.1173,0;4.1233,7.8321,0;1.735,2.0001,0;6.5758,5.6199,0;2.108,4.3651,0;2.6208,6.9733,0;4.1206,6.1014,0;2.1157,6.1043,0;3.6155,5.2325,0;3.9704,3.1275,0;4.8379,3.625,0;3.1029,2.6301,0;5.7054,4.1224,0;2.6054,3.4976,0;0,2.0104,0;3.6208,6.9675,0;2.6106,5.2296,0;1.7379,3.0001,0;6.5729,4.6199,0;5.1233,7.8291,0;2.5995,1.4976,0;5.7113,6.1224,0;1.108,4.368,0;5.0158,12.3841,0;5.7619,11.077,0;0,-.5,0;1.2461,10.2326,0;-1.3001,.2469,0;3.516,12.3894,0;5.0069,9.773,0;2.0072,11.5308,0;1.9928,8.925,0;1.3001,.2469,0;-1.3012,1.7514,0;8.7416,5.8635,0;8.3064,5.1147,0;7.4448,6.6173,0;2.71,7.4652,0;2.1516,7.1461,0;4.503,5.7793,0;4.504,6.4224,0;1.7342,6.4276,0;1.7305,5.7855,0;3.5291,4.74,0;4.0852,5.061,0;3.7217,3.5613,0;4.2191,2.6938,0;5.0866,3.1912,0;4.5892,4.0587,0;2.6691,2.3814,0;3.3516,2.1963,0;5.9541,3.6887,0;5.4567,4.5562,0;3.0392,3.7463,0;1.3057,3.2514,0;7.0051,4.3686,0;
Duplicates	CHEMBL5195388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195388.sdf