CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187415_p7 (2529325)

Formula C₂₆H₃₃N₄O₂

MW 433.57

InChIKey LWOAJWBDJIQDET-UPATUKSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

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 3.94

logP 4.807

PSA 67.57

MR 134.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.27827

PM7_Total_Energy_ev -4968.52848

PM7_Electronic_Energy_ev -48731.82388

PM7_Dipole_Debye 19.20926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 433.54

PM7_COSMO_Volue_cubic_ang 559.22

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -7.0885

PM7_Electronigativity_ev 7.0885

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 7.21626199195749

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

SMILES c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)C)C(=O)NC4CC[NH+](CC4)C(C)C

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

InChI 1/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/p+1/fC26H33N4O2/h27-29H/q+1

InChI_3D 1S/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/p+1

AuxInfo 1/1/N:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,9,25,26,11,10,13,21,12,14,16,15,29,30,28,27,32,31/E:(1,2)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s14;;;;s17;s18;s17s18;s11;;;s16;s23s24;s12s14s25;s19s20s26;s13s16;s15s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;s28;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;2.6938,-.3125,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;7.4742,-.0178,0;6.3603,-1.348,0;8.2449,-.6632,0;7.131,-1.9934,0;6.5358,-.3635,0;5.5292,7.2411,0;10.8272,-1.646,0;9.8302,-2.649,0;3.0028,2.268,0;9.8272,-1.649,0;2.6938,1.3169,0;8.0772,-1.6542,0;4.29,3.4269,0;4.7858,-.3636,0;4.7857,1.3684,0;2.6427,3.9622,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;2.8483,-.788,0;7.2229,.4145,0;7.8566,.3043,0;6.1104,-1.7811,0;5.8907,-1.1766,0;8.4936,-.2294,0;8.7156,-.8318,0;7.3798,-2.4271,0;6.7477,-2.3144,0;6.448,.1287,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;10.8257,-1.146,0;10.8287,-2.146,0;11.3272,-1.6445,0;10.3302,-2.6475,0;9.3302,-2.6505,0;9.8317,-3.149,0;2.5273,2.4225,0;3.4783,2.1135,0;9.8257,-1.149,0;4.6245,3.0554,0;4.5359,-.7967,0;8.1636,-2.1467,0;

Duplicates CHEMBL5187415_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p7.sdf

Formula	C₂₆H₃₃N₄O₂
MW	433.57
InChIKey	LWOAJWBDJIQDET-UPATUKSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
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	3.94
logP	4.807
PSA	67.57
MR	134.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.27827
PM7_Total_Energy_ev	-4968.52848
PM7_Electronic_Energy_ev	-48731.82388
PM7_Dipole_Debye	19.20926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	433.54
PM7_COSMO_Volue_cubic_ang	559.22
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-7.0885
PM7_Electronigativity_ev	7.0885
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	7.21626199195749
OPENEYE_Name	~{N}-(1-isopropylpiperidin-1-ium-4-yl)-1-[2-(4-methylanilino)-2-oxo-ethyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2CC(=O)Nc3ccc(cc3)C)C(=O)NC4CC[NH+](CC4)C(C)C
Canonical_SMILES	Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/p+1/fC26H33N4O2/h27-29H/q+1
InChI_3D	1S/C26H32N4O2/c1-18(2)29-14-12-22(13-15-29)28-26(32)24-16-20-6-4-5-7-23(20)30(24)17-25(31)27-21-10-8-19(3)9-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/p+1
AuxInfo	1/1/N:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,9,25,26,11,10,13,21,12,14,16,15,29,30,28,27,32,31/E:(1,2)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3s9;s4d5;d6s10;s7d8;d9;s14;;;;s17;s18;s17s18;s11;;;s16;s23s24;s12s14s25;s19s20s26;s13s16;s15s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s29;s30;s28;/rC:;0,1.0058,0;.868,-.4978,0;5.8915,5.5488,0;4.2414,6.0849,0;.868,1.5138,0;5.5809,4.5928,0;3.9308,5.1289,0;2.6938,-.3125,0;1.736,-.0012,0;5.2202,6.29,0;1.736,1.0058,0;4.599,4.378,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;7.4742,-.0178,0;6.3603,-1.348,0;8.2449,-.6632,0;7.131,-1.9934,0;6.5358,-.3635,0;5.5292,7.2411,0;10.8272,-1.646,0;9.8302,-2.649,0;3.0028,2.268,0;9.8272,-1.649,0;2.6938,1.3169,0;8.0772,-1.6542,0;4.29,3.4269,0;4.7858,-.3636,0;4.7857,1.3684,0;2.6427,3.9622,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.3804,5.6535,0;3.9074,6.457,0;.868,2.0138,0;5.9166,4.2222,0;3.4414,5.0264,0;2.8483,-.788,0;7.2229,.4145,0;7.8566,.3043,0;6.1104,-1.7811,0;5.8907,-1.1766,0;8.4936,-.2294,0;8.7156,-.8318,0;7.3798,-2.4271,0;6.7477,-2.3144,0;6.448,.1287,0;5.0537,7.3956,0;6.0047,7.0866,0;5.6837,7.7166,0;10.8257,-1.146,0;10.8287,-2.146,0;11.3272,-1.6445,0;10.3302,-2.6475,0;9.3302,-2.6505,0;9.8317,-3.149,0;2.5273,2.4225,0;3.4783,2.1135,0;9.8257,-1.149,0;4.6245,3.0554,0;4.5359,-.7967,0;8.1636,-2.1467,0;
Duplicates	CHEMBL5187415_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187415_p7.sdf