CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185736_p7 (2527536)

Formula C₂₆H₃₁N₄O₂S

MW 463.62

InChIKey KMIXZGJLWLQPME-ZAPRMQACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.8601

PSA 92.74

MR 138.332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.34875

PM7_Total_Energy_ev -5115.85415

PM7_Electronic_Energy_ev -49872.60054

PM7_Dipole_Debye 19.8039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 452.75

PM7_COSMO_Volue_cubic_ang 572.89

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -6.9715

PM7_Electronigativity_ev 6.9715

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 7.148376562729813

OPENEYE_Name ~{N}-(1-isopropylpiperidin-1-ium-4-yl)-1-[[5-(5-methyl-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)C)C(=O)NC5CC[NH+](CC5)C(C)C

Canonical_SMILES Cc1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)/p+1/fC26H31N4O2S/h27,29H/q+1

InChI_3D 1S/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)/p+1

AuxInfo 1/1/N:23,24,22,1,2,3,4,6,5,17,18,19,20,7,8,25,26,15,9,21,14,10,13,11,12,16,30,27,29,28,31,32,33/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;s15;;;s14;s23s24;d14;s10s13s25;s19s20s26;s16s21;d16;s11s27;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.0718,6.1137,0;6.0246,6.4221,0;2.6938,-.3125,0;4.2647,3.5274,0;1.736,-.0012,0;1.736,1.0058,0;4.2632,4.5273,0;5.0732,5.1138,0;3.2858,.5023,0;3.3118,3.219,0;6.6143,5.6125,0;4.2858,.5024,0;7.4742,-.0178,0;6.3603,-1.348,0;8.2449,-.6632,0;7.131,-1.9934,0;6.5358,-.3635,0;7.6143,5.6127,0;10.8272,-1.646,0;9.8302,-2.649,0;3.0028,2.268,0;9.8272,-1.649,0;2.7221,4.0286,0;2.6938,1.3169,0;8.0772,-1.6542,0;4.7858,-.3636,0;4.7857,1.3684,0;3.3133,4.8408,0;6.0232,4.8002,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6672,6.4076,0;6.1791,6.8976,0;2.8483,-.788,0;4.6692,3.2335,0;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;7.6144,5.1127,0;7.6142,6.1127,0;8.1143,5.6128,0;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;4.5359,-.7967,0;8.1636,-2.1467,0;

Duplicates CHEMBL5185736_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p7.sdf

Formula	C₂₆H₃₁N₄O₂S
MW	463.62
InChIKey	KMIXZGJLWLQPME-ZAPRMQACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.8601
PSA	92.74
MR	138.332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.34875
PM7_Total_Energy_ev	-5115.85415
PM7_Electronic_Energy_ev	-49872.60054
PM7_Dipole_Debye	19.8039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	452.75
PM7_COSMO_Volue_cubic_ang	572.89
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-6.9715
PM7_Electronigativity_ev	6.9715
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	7.148376562729813
OPENEYE_Name	~{N}-(1-isopropylpiperidin-1-ium-4-yl)-1-[[5-(5-methyl-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)C)C(=O)NC5CC[NH+](CC5)C(C)C
Canonical_SMILES	Cc1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)/p+1/fC26H31N4O2S/h27,29H/q+1
InChI_3D	1S/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)/p+1
AuxInfo	1/1/N:23,24,22,1,2,3,4,6,5,17,18,19,20,7,8,25,26,15,9,21,14,10,13,11,12,16,30,27,29,28,31,32,33/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;s15;;;s14;s23s24;d14;s10s13s25;s19s20s26;s16s21;d16;s11s27;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.0718,6.1137,0;6.0246,6.4221,0;2.6938,-.3125,0;4.2647,3.5274,0;1.736,-.0012,0;1.736,1.0058,0;4.2632,4.5273,0;5.0732,5.1138,0;3.2858,.5023,0;3.3118,3.219,0;6.6143,5.6125,0;4.2858,.5024,0;7.4742,-.0178,0;6.3603,-1.348,0;8.2449,-.6632,0;7.131,-1.9934,0;6.5358,-.3635,0;7.6143,5.6127,0;10.8272,-1.646,0;9.8302,-2.649,0;3.0028,2.268,0;9.8272,-1.649,0;2.7221,4.0286,0;2.6938,1.3169,0;8.0772,-1.6542,0;4.7858,-.3636,0;4.7857,1.3684,0;3.3133,4.8408,0;6.0232,4.8002,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6672,6.4076,0;6.1791,6.8976,0;2.8483,-.788,0;4.6692,3.2335,0;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;7.6144,5.1127,0;7.6142,6.1127,0;8.1143,5.6128,0;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;4.5359,-.7967,0;8.1636,-2.1467,0;
Duplicates	CHEMBL5185736_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p7.sdf