CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190215_p7 (2532395)

Formula C₂₇H₃₁N₄O₂

MW 443.57

InChIKey WKAQPZTYGFHYEX-PVQMBHHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.4799

PSA 67.57

MR 137.274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.28733

PM7_Total_Energy_ev -5062.61545

PM7_Electronic_Energy_ev -49471.46148

PM7_Dipole_Debye 18.50634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev -3.619

PM7_COSMO_Area_square_ang 442.25

PM7_COSMO_Volue_cubic_ang 571.16

PM7_Electron_Affinity_ev 3.619

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 7.012

PM7_Global_Hardness_ev 3.506

PM7_Global_Softness_ev 0.2852253280091272

PM7_Chemical_Potential_ev -7.125

PM7_Electronigativity_ev 7.125

PM7_Back_Donation_Energy_ev -0.8765

PM7_Electrophilicity_ev 7.239821021106675

OPENEYE_Name 1-[2-(4-ethynylanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-2-carboxamide

SMILES C#Cc1ccc(cc1)NC(=O)Cn2c3ccccc3cc2C(=O)NC4CC[NH+](CC4)C(C)C

Canonical_SMILES C#Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)/p+1/fC27H31N4O2/h28-30H/q+1

InChI_3D 1S/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)/p+1

AuxInfo 1/1/N:1,24,25,2,3,4,7,8,5,6,9,10,19,20,21,22,11,26,27,12,13,15,23,14,16,18,17,30,31,29,28,33,32/E:(2,3)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;s4;d5;s6;;s2s5d6;d7s11;d8s13;s9d10;d11;s16;;;;s19;s20;s19s20;;;s18;s24s25;s14s16s26;s21s22s27;s15s18;s17s23;d17;d18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s31;s29;/rC:4.1909,8.7273,0;3.8819,7.7763,0;;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;.868,-.4978,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;2.6938,-.3125,0;3.5729,6.8252,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;7.4742,1.0229,0;6.3601,2.353,0;8.2448,1.6683,0;7.1307,2.9984,0;6.5357,1.3685,0;10.827,2.6515,0;9.8298,3.6543,0;3.0028,2.268,0;9.827,2.6543,0;2.6938,1.3169,0;8.077,2.6594,0;2.6427,3.9622,0;4.7857,1.3684,0;4.7858,-.3636,0;4.29,3.4269,0;4.3454,9.2029,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;.8677,-.9978,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;2.8483,-.788,0;7.2229,.5906,0;7.8566,.7008,0;6.1101,2.786,0;5.8905,2.1815,0;8.4935,1.2346,0;8.7154,1.8371,0;7.3794,3.4322,0;6.7474,3.3194,0;6.448,.8763,0;10.8255,2.1515,0;10.8284,3.1515,0;11.327,2.65,0;10.3298,3.6529,0;9.3299,3.6558,0;9.8313,4.1543,0;3.4783,2.1135,0;2.5273,2.4225,0;9.8255,2.1543,0;2.1536,3.8582,0;4.5357,1.8014,0;8.1633,3.1519,0;

Duplicates CHEMBL5190215_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p7.sdf

Formula	C₂₇H₃₁N₄O₂
MW	443.57
InChIKey	WKAQPZTYGFHYEX-PVQMBHHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.4799
PSA	67.57
MR	137.274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.28733
PM7_Total_Energy_ev	-5062.61545
PM7_Electronic_Energy_ev	-49471.46148
PM7_Dipole_Debye	18.50634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	-3.619
PM7_COSMO_Area_square_ang	442.25
PM7_COSMO_Volue_cubic_ang	571.16
PM7_Electron_Affinity_ev	3.619
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	7.012
PM7_Global_Hardness_ev	3.506
PM7_Global_Softness_ev	0.2852253280091272
PM7_Chemical_Potential_ev	-7.125
PM7_Electronigativity_ev	7.125
PM7_Back_Donation_Energy_ev	-0.8765
PM7_Electrophilicity_ev	7.239821021106675
OPENEYE_Name	1-[2-(4-ethynylanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-2-carboxamide
SMILES	C#Cc1ccc(cc1)NC(=O)Cn2c3ccccc3cc2C(=O)NC4CC[NH+](CC4)C(C)C
Canonical_SMILES	C#Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)/p+1/fC27H31N4O2/h28-30H/q+1
InChI_3D	1S/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)/p+1
AuxInfo	1/1/N:1,24,25,2,3,4,7,8,5,6,9,10,19,20,21,22,11,26,27,12,13,15,23,14,16,18,17,30,31,29,28,33,32/E:(2,3)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;s4;d5;s6;;s2s5d6;d7s11;d8s13;s9d10;d11;s16;;;;s19;s20;s19s20;;;s18;s24s25;s14s16s26;s21s22s27;s15s18;s17s23;d17;d18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s31;s29;/rC:4.1909,8.7273,0;3.8819,7.7763,0;;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;.868,-.4978,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;2.6938,-.3125,0;3.5729,6.8252,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;7.4742,1.0229,0;6.3601,2.353,0;8.2448,1.6683,0;7.1307,2.9984,0;6.5357,1.3685,0;10.827,2.6515,0;9.8298,3.6543,0;3.0028,2.268,0;9.827,2.6543,0;2.6938,1.3169,0;8.077,2.6594,0;2.6427,3.9622,0;4.7857,1.3684,0;4.7858,-.3636,0;4.29,3.4269,0;4.3454,9.2029,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;.8677,-.9978,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;2.8483,-.788,0;7.2229,.5906,0;7.8566,.7008,0;6.1101,2.786,0;5.8905,2.1815,0;8.4935,1.2346,0;8.7154,1.8371,0;7.3794,3.4322,0;6.7474,3.3194,0;6.448,.8763,0;10.8255,2.1515,0;10.8284,3.1515,0;11.327,2.65,0;10.3298,3.6529,0;9.3299,3.6558,0;9.8313,4.1543,0;3.4783,2.1135,0;2.5273,2.4225,0;9.8255,2.1543,0;2.1536,3.8582,0;4.5357,1.8014,0;8.1633,3.1519,0;
Duplicates	CHEMBL5190215_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p7.sdf