CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101579_p0 (1674)

Formula C₂₉H₃₀N₄O₄S

MW 530.64

InChIKey QYNFZZOONQJAIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 5.5083

PSA 101.91

MR 150.745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.58861

PM7_Total_Energy_ev -6068.54524

PM7_Electronic_Energy_ev -57614.54207

PM7_Dipole_Debye 10.52308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 517.91

PM7_COSMO_Volue_cubic_ang 615.7

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.828886577010911

OPENEYE_Name 1-methyl-~{N}-[1'-[2-(1-naphthyl)ethyl]-4-oxo-spiro[chromane-2,4'-piperidine]-6-yl]imidazole-4-sulfonamide

SMILES c1ccc2c(c1)cccc2CCN3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6cn(cn6)C)CC3

Canonical_SMILES Cn1cnc(c1)S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(O2)CCN(CC1)CCc1cccc2c1cccc2

InChI 1/C29H30N4O4S/c1-32-19-28(30-20-32)38(35,36)31-23-9-10-27-25(17-23)26(34)18-29(37-27)12-15-33(16-13-29)14-11-22-7-4-6-21-5-2-3-8-24(21)22/h2-10,17,19-20,31H,11-16,18H2,1H3

InChI_3D 1S/C29H30N4O4S/c1-32-19-28(30-20-32)38(35,36)31-23-9-10-27-25(17-23)26(34)18-29(37-27)12-15-33(16-13-29)14-11-22-7-4-6-21-5-2-3-8-24(21)22/h2-10,17,19-20,31H,11-16,18H2,1H3

AuxInfo 1/0/N:27,1,2,3,4,6,7,5,8,9,28,22,23,29,24,25,10,21,11,12,13,16,17,14,15,20,18,19,26,30,33,31,32,34,35,36,37,38/E:(12,13)(15,16)(35,36)/CRV:38.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;;d4s6;d5s13;s10;d7s14;s8d10;s9d15;d11;s15;s20;;;s22;s23;s21s22s23;;s16;s28;d12s19;s11s12s27;s24s25s29;s17;d20;;;s18s26;s19s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s33;/rC:-12.3765,.4054,0;-11.3768,.2962,0;-12.7514,-3.0492,0;-12.9656,-.4034,0;-10.9661,-.6216,0;-13.155,-2.1289,0;-11.7515,-3.157,0;-3.0169,-1.4691,0;-4.0113,-1.3632,0;-3.2002,-3.1914,0;;1.6196,0,0;-12.565,-1.3215,0;-11.5651,-1.4293,0;-4.1946,-3.0855,0;-11.1553,-2.3446,0;-2.6114,-2.3831,0;-4.6002,-2.1714,0;.3065,-.9519,0;-4.7835,-3.8938,0;-5.7779,-3.7879,0;-6.5889,-1.9597,0;-6.7723,-3.6821,0;-7.5833,-1.8539,0;-7.7666,-3.5762,0;-6.1834,-2.8738,0;.8057,1.5907,0;-10.1609,-2.4504,0;-9.1665,-2.5563,0;1.3079,-.9519,0;.8072,.5907,0;-8.1722,-2.6621,0;-.8712,-2.5684,0;-4.378,-4.8078,0;.5259,-2.349,0;-1.0906,-1.1713,0;-5.5945,-2.0656,0;-.2824,-1.7601,0;-12.5787,.8627,0;-11.0824,.7004,0;-13.0469,-3.4525,0;-13.4626,-.349,0;-10.4691,-.6759,0;-13.6521,-2.0746,0;-11.5498,-3.6145,0;-2.7225,-1.0649,0;-4.2141,-.9062,0;-2.9975,-3.6484,0;-.4756,.1543,0;2.0953,.1539,0;-5.7437,-4.2867,0;-6.2632,-3.9082,0;-6.6231,-1.4609,0;-6.1036,-1.8394,0;-6.3231,-3.9018,0;-6.9107,-4.1625,0;-8.0324,-1.6341,0;-7.4448,-1.3734,0;-7.7324,-4.075,0;-8.2519,-3.6965,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-10.108,-1.9532,0;-10.2138,-2.9476,0;-9.1136,-2.0591,0;-9.2195,-3.0535,0;-.6685,-3.0254,0;

Duplicates CHEMBL101579_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p0.sdf

Formula	C₂₉H₃₀N₄O₄S
MW	530.64
InChIKey	QYNFZZOONQJAIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	5.5083
PSA	101.91
MR	150.745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.58861
PM7_Total_Energy_ev	-6068.54524
PM7_Electronic_Energy_ev	-57614.54207
PM7_Dipole_Debye	10.52308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	517.91
PM7_COSMO_Volue_cubic_ang	615.7
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.828886577010911
OPENEYE_Name	1-methyl-~{N}-[1'-[2-(1-naphthyl)ethyl]-4-oxo-spiro[chromane-2,4'-piperidine]-6-yl]imidazole-4-sulfonamide
SMILES	c1ccc2c(c1)cccc2CCN3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6cn(cn6)C)CC3
Canonical_SMILES	Cn1cnc(c1)S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(O2)CCN(CC1)CCc1cccc2c1cccc2
InChI	1/C29H30N4O4S/c1-32-19-28(30-20-32)38(35,36)31-23-9-10-27-25(17-23)26(34)18-29(37-27)12-15-33(16-13-29)14-11-22-7-4-6-21-5-2-3-8-24(21)22/h2-10,17,19-20,31H,11-16,18H2,1H3
InChI_3D	1S/C29H30N4O4S/c1-32-19-28(30-20-32)38(35,36)31-23-9-10-27-25(17-23)26(34)18-29(37-27)12-15-33(16-13-29)14-11-22-7-4-6-21-5-2-3-8-24(21)22/h2-10,17,19-20,31H,11-16,18H2,1H3
AuxInfo	1/0/N:27,1,2,3,4,6,7,5,8,9,28,22,23,29,24,25,10,21,11,12,13,16,17,14,15,20,18,19,26,30,33,31,32,34,35,36,37,38/E:(12,13)(15,16)(35,36)/CRV:38.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;;d4s6;d5s13;s10;d7s14;s8d10;s9d15;d11;s15;s20;;;s22;s23;s21s22s23;;s16;s28;d12s19;s11s12s27;s24s25s29;s17;d20;;;s18s26;s19s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s33;/rC:-12.3765,.4054,0;-11.3768,.2962,0;-12.7514,-3.0492,0;-12.9656,-.4034,0;-10.9661,-.6216,0;-13.155,-2.1289,0;-11.7515,-3.157,0;-3.0169,-1.4691,0;-4.0113,-1.3632,0;-3.2002,-3.1914,0;;1.6196,0,0;-12.565,-1.3215,0;-11.5651,-1.4293,0;-4.1946,-3.0855,0;-11.1553,-2.3446,0;-2.6114,-2.3831,0;-4.6002,-2.1714,0;.3065,-.9519,0;-4.7835,-3.8938,0;-5.7779,-3.7879,0;-6.5889,-1.9597,0;-6.7723,-3.6821,0;-7.5833,-1.8539,0;-7.7666,-3.5762,0;-6.1834,-2.8738,0;.8057,1.5907,0;-10.1609,-2.4504,0;-9.1665,-2.5563,0;1.3079,-.9519,0;.8072,.5907,0;-8.1722,-2.6621,0;-.8712,-2.5684,0;-4.378,-4.8078,0;.5259,-2.349,0;-1.0906,-1.1713,0;-5.5945,-2.0656,0;-.2824,-1.7601,0;-12.5787,.8627,0;-11.0824,.7004,0;-13.0469,-3.4525,0;-13.4626,-.349,0;-10.4691,-.6759,0;-13.6521,-2.0746,0;-11.5498,-3.6145,0;-2.7225,-1.0649,0;-4.2141,-.9062,0;-2.9975,-3.6484,0;-.4756,.1543,0;2.0953,.1539,0;-5.7437,-4.2867,0;-6.2632,-3.9082,0;-6.6231,-1.4609,0;-6.1036,-1.8394,0;-6.3231,-3.9018,0;-6.9107,-4.1625,0;-8.0324,-1.6341,0;-7.4448,-1.3734,0;-7.7324,-4.075,0;-8.2519,-3.6965,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-10.108,-1.9532,0;-10.2138,-2.9476,0;-9.1136,-2.0591,0;-9.2195,-3.0535,0;-.6685,-3.0254,0;
Duplicates	CHEMBL101579_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p0.sdf