CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185283_s0_p7 (2527055)

Formula C₂₂H₃₀N₅O₃S

MW 444.57

InChIKey IQGVZIAITATWJA-TXSVGNBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.4579

PSA 147.06

MR 129.805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.38318

PM7_Total_Energy_ev -5096.2871

PM7_Electronic_Energy_ev -50354.84491

PM7_Dipole_Debye 14.11024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -3.333

PM7_COSMO_Area_square_ang 403.37

PM7_COSMO_Volue_cubic_ang 523.93

PM7_Electron_Affinity_ev 3.333

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -7.3555

PM7_Electronigativity_ev 7.3555

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 6.725093878185208

OPENEYE_Name [amino-[3-[(3~{S})-1-(cyclohexanecarbonyl)-5-methyl-2,4'-dioxo-spiro[indoline-3,2'-thiazolidine]-3'-yl]propylamino]methylene]ammonium

SMILES c1cc2c(cc1C)C3(C(=O)N2C(=O)C4CCCCC4)N(C(=O)CS3)CCCNC(=[NH2+])N

Canonical_SMILES O=C(N1C(=O)[C@]2(c3c1ccc(c3)C)SCC(=O)N2CCCNC(=[NH2])N)C1CCCCC1

InChI 1/C22H29N5O3S/c1-14-8-9-17-16(12-14)22(20(30)27(17)19(29)15-6-3-2-4-7-15)26(18(28)13-31-22)11-5-10-25-21(23)24/h8-9,12,15H,2-7,10-11,13H2,1H3,(H4,23,24,25)/p+1/fC22H30N5O3S/h25H,23-24H2/q+1

InChI_3D 1S/C22H30N5O3S/c1-14-8-9-17-16(12-14)22(20(30)27(17)19(29)15-6-3-2-4-7-15)26(18(28)13-31-22)11-5-10-25-21(23)24/h8-9,12,15,25H,2-7,10-11,13,23-24H2,1H3/t22-/m0/s1

AuxInfo 1/1/N:19,12,13,14,20,15,16,1,2,22,21,3,11,5,17,4,6,7,9,8,10,18,23,26,27,25,24,28,30,29,31/E:(3,4)(6,7)(23,24)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s7;;s12;s12;s13;s14;s9s15s16;s4s8;s5;;s20;s20;d10;s6s8s9;s7s18s21;s10;s10s22;d7;d8;d9;s11s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s23;/rC:1.9045,4.5096,0;1.0225,4.0384,0;1.0883,6.0373,0;.2063,5.5661,0;1.9374,5.5091,0;.1734,4.5667,0;-1.6415,7.2459,0;-1.3482,5.1171,0;-1.1275,3.3488,0;-6.5068,4.0191,0;-.6808,7.5234,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7341,5.9063,0;2.8194,5.9803,0;-3.9512,4.7042,0;-3.1233,5.265,0;-4.7792,4.1434,0;-7.3347,3.4583,0;-.7873,4.2891,0;-1.6744,6.2465,0;-6.5785,5.0166,0;-5.6071,3.5825,0;-2.4307,7.86,0;-2.3476,5.15,0;-2.112,3.1732,0;-.1199,6.6955,0;2.329,4.2455,0;1.006,3.5387,0;1.1048,6.537,0;-.2398,7.759,0;-.869,7.9867,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;3.055,5.5393,0;2.5838,6.4213,0;3.2605,6.2159,0;-4.2317,5.1182,0;-3.6708,4.2902,0;-2.8429,4.851,0;-3.4037,5.679,0;-5.0596,4.5573,0;-4.4988,3.7294,0;-7.2988,2.9596,0;-7.0283,5.2349,0;-6.1645,5.297,0;-5.5713,3.0838,0;-7.7845,3.6766,0;

Duplicates CHEMBL5185283_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185283_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185283_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185283_s0_p7.sdf

Formula	C₂₂H₃₀N₅O₃S
MW	444.57
InChIKey	IQGVZIAITATWJA-TXSVGNBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.4579
PSA	147.06
MR	129.805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.38318
PM7_Total_Energy_ev	-5096.2871
PM7_Electronic_Energy_ev	-50354.84491
PM7_Dipole_Debye	14.11024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-3.333
PM7_COSMO_Area_square_ang	403.37
PM7_COSMO_Volue_cubic_ang	523.93
PM7_Electron_Affinity_ev	3.333
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-7.3555
PM7_Electronigativity_ev	7.3555
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	6.725093878185208
OPENEYE_Name	[amino-[3-[(3~{S})-1-(cyclohexanecarbonyl)-5-methyl-2,4'-dioxo-spiro[indoline-3,2'-thiazolidine]-3'-yl]propylamino]methylene]ammonium
SMILES	c1cc2c(cc1C)C3(C(=O)N2C(=O)C4CCCCC4)N(C(=O)CS3)CCCNC(=[NH2+])N
Canonical_SMILES	O=C(N1C(=O)[C@]2(c3c1ccc(c3)C)SCC(=O)N2CCCNC(=[NH2])N)C1CCCCC1
InChI	1/C22H29N5O3S/c1-14-8-9-17-16(12-14)22(20(30)27(17)19(29)15-6-3-2-4-7-15)26(18(28)13-31-22)11-5-10-25-21(23)24/h8-9,12,15H,2-7,10-11,13H2,1H3,(H4,23,24,25)/p+1/fC22H30N5O3S/h25H,23-24H2/q+1
InChI_3D	1S/C22H30N5O3S/c1-14-8-9-17-16(12-14)22(20(30)27(17)19(29)15-6-3-2-4-7-15)26(18(28)13-31-22)11-5-10-25-21(23)24/h8-9,12,15,25H,2-7,10-11,13,23-24H2,1H3/t22-/m0/s1
AuxInfo	1/1/N:19,12,13,14,20,15,16,1,2,22,21,3,11,5,17,4,6,7,9,8,10,18,23,26,27,25,24,28,30,29,31/E:(3,4)(6,7)(23,24)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s7;;s12;s12;s13;s14;s9s15s16;s4s8;s5;;s20;s20;d10;s6s8s9;s7s18s21;s10;s10s22;d7;d8;d9;s11s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s23;/rC:1.9045,4.5096,0;1.0225,4.0384,0;1.0883,6.0373,0;.2063,5.5661,0;1.9374,5.5091,0;.1734,4.5667,0;-1.6415,7.2459,0;-1.3482,5.1171,0;-1.1275,3.3488,0;-6.5068,4.0191,0;-.6808,7.5234,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7341,5.9063,0;2.8194,5.9803,0;-3.9512,4.7042,0;-3.1233,5.265,0;-4.7792,4.1434,0;-7.3347,3.4583,0;-.7873,4.2891,0;-1.6744,6.2465,0;-6.5785,5.0166,0;-5.6071,3.5825,0;-2.4307,7.86,0;-2.3476,5.15,0;-2.112,3.1732,0;-.1199,6.6955,0;2.329,4.2455,0;1.006,3.5387,0;1.1048,6.537,0;-.2398,7.759,0;-.869,7.9867,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;3.055,5.5393,0;2.5838,6.4213,0;3.2605,6.2159,0;-4.2317,5.1182,0;-3.6708,4.2902,0;-2.8429,4.851,0;-3.4037,5.679,0;-5.0596,4.5573,0;-4.4988,3.7294,0;-7.2988,2.9596,0;-7.0283,5.2349,0;-6.1645,5.297,0;-5.5713,3.0838,0;-7.7845,3.6766,0;
Duplicates	CHEMBL5185283_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185283_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185283_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185283_s0_p7.sdf