CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107256_s0_p0 (7730)

Formula C₂₇H₃₂N₄O₃S

MW 492.63

InChIKey BMBUOWWYVODQOG-MHZNMDLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 6.0158

PSA 124.73

MR 143.755

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.14441

PM7_Total_Energy_ev -5555.30577

PM7_Electronic_Energy_ev -57401.92188

PM7_Dipole_Debye 10.77185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 436.87

PM7_COSMO_Volue_cubic_ang 598.47

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.191025930936735

OPENEYE_Name 3-[(2~{R})-3-(azocan-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCCCC3)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCCCCC1

InChI 1/C27H32N4O3S/c28-26(29)23-12-8-9-20(17-23)18-25(27(32)31-15-6-2-1-3-7-16-31)30-35(33,34)24-14-13-21-10-4-5-11-22(21)19-24/h4-5,8-14,17,19,25,30H,1-3,6-7,15-16,18H2,(H3,28,29)/f/h28H,29H2

InChI_3D 1S/C27H32N4O3S/c28-26(29)23-12-8-9-20(17-23)18-25(27(32)31-15-6-2-1-3-7-16-31)30-35(33,34)24-14-13-21-10-4-5-11-22(21)19-24/h4-5,8-14,17,19,25,30H,1-3,6-7,15-16,18H2,(H3,28,29)/t25-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,22,23,3,8,4,5,7,6,9,24,25,11,26,10,15,12,13,14,16,27,17,18,28,30,31,29,32,33,34,35/E:(2,3)(6,7)(15,16)(28,29)(33,34)/F:m/E:(2,3)(6,7)(15,16)(33,34)/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s22;s23;s15;s18s26;w17;s18s24s25;s17;s27;d18;;;s16s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s30;s31;/rC:-2.216,8.073,0;-1.418,8.6851,0;6.2722,3.7723,0;-2.0828,7.0814,0;-.4869,8.3055,0;-1.0272,5.7033,0;6.6522,4.6974,0;5.2756,3.6411,0;-.0995,5.3172,0;.5671,6.9295,0;5.049,5.3612,0;-1.1588,6.6947,0;-.3616,7.3078,0;6.0456,5.4925,0;4.659,4.4348,0;.6977,5.9303,0;6.4296,6.4158,0;1.6847,4.043,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;3.6676,4.3042,0;2.6761,4.1736,0;5.8219,7.21,0;1.0151,2.4262,0;7.4212,6.545,0;2.5455,5.1651,0;1.0759,4.8363,0;2.0042,6.4716,0;1.239,4.6238,0;1.6216,5.5477,0;-2.6782,8.2638,0;-1.4846,9.1806,0;6.5772,3.3761,0;-2.4796,6.7772,0;-.0901,8.6098,0;-1.424,5.3991,0;7.1479,4.7627,0;5.0857,3.1785,0;-.0344,4.8215,0;.9631,7.2349,0;4.7458,5.7587,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;3.7329,3.8085,0;3.6023,4.7999,0;2.7414,3.6779,0;6.0139,7.6717,0;7.7251,6.1479,0;7.6132,7.0067,0;2.9422,5.4695,0;

Duplicates CHEMBL107256_s0_p0;CHEMBL145206_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p0.sdf

Formula	C₂₇H₃₂N₄O₃S
MW	492.63
InChIKey	BMBUOWWYVODQOG-MHZNMDLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	6.0158
PSA	124.73
MR	143.755
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.14441
PM7_Total_Energy_ev	-5555.30577
PM7_Electronic_Energy_ev	-57401.92188
PM7_Dipole_Debye	10.77185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	436.87
PM7_COSMO_Volue_cubic_ang	598.47
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.191025930936735
OPENEYE_Name	3-[(2~{R})-3-(azocan-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCCCC3)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCCCCC1
InChI	1/C27H32N4O3S/c28-26(29)23-12-8-9-20(17-23)18-25(27(32)31-15-6-2-1-3-7-16-31)30-35(33,34)24-14-13-21-10-4-5-11-22(21)19-24/h4-5,8-14,17,19,25,30H,1-3,6-7,15-16,18H2,(H3,28,29)/f/h28H,29H2
InChI_3D	1S/C27H32N4O3S/c28-26(29)23-12-8-9-20(17-23)18-25(27(32)31-15-6-2-1-3-7-16-31)30-35(33,34)24-14-13-21-10-4-5-11-22(21)19-24/h4-5,8-14,17,19,25,30H,1-3,6-7,15-16,18H2,(H3,28,29)/t25-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,22,23,3,8,4,5,7,6,9,24,25,11,26,10,15,12,13,14,16,27,17,18,28,30,31,29,32,33,34,35/E:(2,3)(6,7)(15,16)(28,29)(33,34)/F:m/E:(2,3)(6,7)(15,16)(33,34)/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s22;s23;s15;s18s26;w17;s18s24s25;s17;s27;d18;;;s16s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s30;s31;/rC:-2.216,8.073,0;-1.418,8.6851,0;6.2722,3.7723,0;-2.0828,7.0814,0;-.4869,8.3055,0;-1.0272,5.7033,0;6.6522,4.6974,0;5.2756,3.6411,0;-.0995,5.3172,0;.5671,6.9295,0;5.049,5.3612,0;-1.1588,6.6947,0;-.3616,7.3078,0;6.0456,5.4925,0;4.659,4.4348,0;.6977,5.9303,0;6.4296,6.4158,0;1.6847,4.043,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;3.6676,4.3042,0;2.6761,4.1736,0;5.8219,7.21,0;1.0151,2.4262,0;7.4212,6.545,0;2.5455,5.1651,0;1.0759,4.8363,0;2.0042,6.4716,0;1.239,4.6238,0;1.6216,5.5477,0;-2.6782,8.2638,0;-1.4846,9.1806,0;6.5772,3.3761,0;-2.4796,6.7772,0;-.0901,8.6098,0;-1.424,5.3991,0;7.1479,4.7627,0;5.0857,3.1785,0;-.0344,4.8215,0;.9631,7.2349,0;4.7458,5.7587,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;3.7329,3.8085,0;3.6023,4.7999,0;2.7414,3.6779,0;6.0139,7.6717,0;7.7251,6.1479,0;7.6132,7.0067,0;2.9422,5.4695,0;
Duplicates	CHEMBL107256_s0_p0;CHEMBL145206_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p0.sdf