CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107256_s0_p7 (7731)

Formula C₂₇H₃₃N₄O₃S

MW 493.64

InChIKey BMBUOWWYVODQOG-IOGHYXEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 6.23

PSA 126.9

MR 144.718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.1348

PM7_Total_Energy_ev -5563.57912

PM7_Electronic_Energy_ev -58112.35384

PM7_Dipole_Debye 15.23279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.999

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 434.68

PM7_COSMO_Volue_cubic_ang 598.08

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 10.999

PM7_Energy_Gap_ev 6.941

PM7_Global_Hardness_ev 3.4705

PM7_Global_Softness_ev 0.28814291888776833

PM7_Chemical_Potential_ev -7.5285

PM7_Electronigativity_ev 7.5285

PM7_Back_Donation_Energy_ev -0.867625

PM7_Electrophilicity_ev 8.165727164673678

OPENEYE_Name [amino-[3-[(2~{R})-3-(azocan-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCCCC3)Cc4cccc(c4)C(=[NH2+])N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC27H33N4O3S/h28-29H2/q+1

InChI_3D 1S/C27H33N4O3S/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,1-3,6-7,15-16,18,28-29H2/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:m/CRV:35.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s22;s23;s15;s18s26;d17;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;s28;/rC:7.2925,4.1352,0;7.1609,5.1323,0;-1.751,7.095,0;6.4972,3.5282,0;6.234,5.5222,0;4.7764,3.2999,0;-1.3657,8.0178,0;-1.1391,6.2976,0;3.8473,3.6827,0;4.5158,5.2942,0;.2373,7.3539,0;5.5704,3.9079,0;5.44,4.9051,0;-.3747,8.1513,0;-.1418,6.423,0;3.717,4.6799,0;.0066,9.0758,0;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;.467,5.6297,0;1.0759,4.8363,0;-.6033,9.8682,0;1.0151,2.4262,0;.9979,9.2078,0;1.8692,5.4452,0;2.6761,4.1736,0;3.1757,5.9865,0;2.4105,4.1386,0;2.7931,5.0625,0;7.7542,3.9434,0;7.5584,5.4357,0;-2.2469,7.0304,0;6.5628,3.0325,0;6.1686,6.0179,0;4.8419,2.8042,0;-1.6701,8.4145,0;-1.3317,5.8362,0;3.4508,3.3781,0;4.4517,5.7901,0;.7329,7.4206,0;.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;.0704,5.3252,0;.8637,5.9341,0;.6792,4.5319,0;-.4127,10.3304,0;1.3029,8.8116,0;1.1885,9.67,0;1.8039,5.9409,0;-1.099,9.8022,0;

Duplicates CHEMBL107256_s0_p7;CHEMBL145206_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p7.sdf

Formula	C₂₇H₃₃N₄O₃S
MW	493.64
InChIKey	BMBUOWWYVODQOG-IOGHYXEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	6.23
PSA	126.9
MR	144.718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.1348
PM7_Total_Energy_ev	-5563.57912
PM7_Electronic_Energy_ev	-58112.35384
PM7_Dipole_Debye	15.23279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.999
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	434.68
PM7_COSMO_Volue_cubic_ang	598.08
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	10.999
PM7_Energy_Gap_ev	6.941
PM7_Global_Hardness_ev	3.4705
PM7_Global_Softness_ev	0.28814291888776833
PM7_Chemical_Potential_ev	-7.5285
PM7_Electronigativity_ev	7.5285
PM7_Back_Donation_Energy_ev	-0.867625
PM7_Electrophilicity_ev	8.165727164673678
OPENEYE_Name	[amino-[3-[(2~{R})-3-(azocan-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCCCC3)Cc4cccc(c4)C(=[NH2+])N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC27H33N4O3S/h28-29H2/q+1
InChI_3D	1S/C27H33N4O3S/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,1-3,6-7,15-16,18,28-29H2/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:m/CRV:35.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s22;s23;s15;s18s26;d17;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;s28;/rC:7.2925,4.1352,0;7.1609,5.1323,0;-1.751,7.095,0;6.4972,3.5282,0;6.234,5.5222,0;4.7764,3.2999,0;-1.3657,8.0178,0;-1.1391,6.2976,0;3.8473,3.6827,0;4.5158,5.2942,0;.2373,7.3539,0;5.5704,3.9079,0;5.44,4.9051,0;-.3747,8.1513,0;-.1418,6.423,0;3.717,4.6799,0;.0066,9.0758,0;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;.467,5.6297,0;1.0759,4.8363,0;-.6033,9.8682,0;1.0151,2.4262,0;.9979,9.2078,0;1.8692,5.4452,0;2.6761,4.1736,0;3.1757,5.9865,0;2.4105,4.1386,0;2.7931,5.0625,0;7.7542,3.9434,0;7.5584,5.4357,0;-2.2469,7.0304,0;6.5628,3.0325,0;6.1686,6.0179,0;4.8419,2.8042,0;-1.6701,8.4145,0;-1.3317,5.8362,0;3.4508,3.3781,0;4.4517,5.7901,0;.7329,7.4206,0;.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;.0704,5.3252,0;.8637,5.9341,0;.6792,4.5319,0;-.4127,10.3304,0;1.3029,8.8116,0;1.1885,9.67,0;1.8039,5.9409,0;-1.099,9.8022,0;
Duplicates	CHEMBL107256_s0_p7;CHEMBL145206_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107256_s0_p7.sdf