CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194298 (2536900)

Formula C₂₄H₃₁N₅O₄

MW 453.54

InChIKey XSUCSFOUEJWINM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.1503

PSA 101.48

MR 124.826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.04055

PM7_Total_Energy_ev -5477.7763

PM7_Electronic_Energy_ev -47690.71693

PM7_Dipole_Debye 10.11914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 488.7

PM7_COSMO_Volue_cubic_ang 549.1

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.370817069997398

OPENEYE_Name 5-imidazol-1-yl-~{N}7-[4-(2-methoxyethoxy)cyclohexyl]-~{N}3,~{N}3-dimethyl-1~{H}-indole-3,7-dicarboxamide

SMILES c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(=O)N(C)C

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(=O)N(C)C)n1cncc1

InChI 1/C24H31N5O4/c1-28(2)24(31)21-14-26-22-19(21)12-17(29-9-8-25-15-29)13-20(22)23(30)27-16-4-6-18(7-5-16)33-11-10-32-3/h8-9,12-16,18,26H,4-7,10-11H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H31N5O4/c1-28(2)24(31)21-14-26-22-19(21)12-17(29-9-8-25-15-29)13-20(22)23(30)27-16-4-6-18(7-5-16)33-11-10-32-3/h8-9,12-16,18,26H,4-7,10-11H2,1-3H3,(H,27,30)/t16-,18-

AuxInfo 1/1/N:20,21,22,14,15,16,17,3,4,24,23,1,2,5,6,18,11,19,7,8,9,10,12,13,25,26,28,29,27,30,31,33,32/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;s9;;;s14;s15;s14s15;s16s17;;;;;s23;s3d6;s5s10;s4s6s11;s12s18;s13s20s21;d12;d13;s19s23;s22s24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;3.0028,-1.2636,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;4.6501,-.7284,0;4.2899,-2.4226,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;3.9809,-1.4715,0;1.734,3.0138,0;2.3336,-2.0067,0;-1.2837,8.0551,0;-1.2749,11.0551,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;4.2785,-.3938,0;5.0216,-1.063,0;4.9847,-.3569,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;-.431,2.7638,0;

Duplicates CHEMBL5194298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194298.sdf

Formula	C₂₄H₃₁N₅O₄
MW	453.54
InChIKey	XSUCSFOUEJWINM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.1503
PSA	101.48
MR	124.826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.04055
PM7_Total_Energy_ev	-5477.7763
PM7_Electronic_Energy_ev	-47690.71693
PM7_Dipole_Debye	10.11914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	488.7
PM7_COSMO_Volue_cubic_ang	549.1
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.370817069997398
OPENEYE_Name	5-imidazol-1-yl-~{N}7-[4-(2-methoxyethoxy)cyclohexyl]-~{N}3,~{N}3-dimethyl-1~{H}-indole-3,7-dicarboxamide
SMILES	c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(=O)N(C)C
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(=O)N(C)C)n1cncc1
InChI	1/C24H31N5O4/c1-28(2)24(31)21-14-26-22-19(21)12-17(29-9-8-25-15-29)13-20(22)23(30)27-16-4-6-18(7-5-16)33-11-10-32-3/h8-9,12-16,18,26H,4-7,10-11H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H31N5O4/c1-28(2)24(31)21-14-26-22-19(21)12-17(29-9-8-25-15-29)13-20(22)23(30)27-16-4-6-18(7-5-16)33-11-10-32-3/h8-9,12-16,18,26H,4-7,10-11H2,1-3H3,(H,27,30)/t16-,18-
AuxInfo	1/1/N:20,21,22,14,15,16,17,3,4,24,23,1,2,5,6,18,11,19,7,8,9,10,12,13,25,26,28,29,27,30,31,33,32/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;s9;;;s14;s15;s14s15;s16s17;;;;;s23;s3d6;s5s10;s4s6s11;s12s18;s13s20s21;d12;d13;s19s23;s22s24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s28;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;3.0028,-1.2636,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;4.6501,-.7284,0;4.2899,-2.4226,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;3.9809,-1.4715,0;1.734,3.0138,0;2.3336,-2.0067,0;-1.2837,8.0551,0;-1.2749,11.0551,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;4.2785,-.3938,0;5.0216,-1.063,0;4.9847,-.3569,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;-.431,2.7638,0;
Duplicates	CHEMBL5194298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194298.sdf