CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101610_p0 (1714)

Formula C₃₀H₃₁N₃O₅S

MW 545.65

InChIKey KVIRFFFBTUTUIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

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 4.21

logP 6.3796

PSA 110.12

MR 153.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.48238

PM7_Total_Energy_ev -6313.26091

PM7_Electronic_Energy_ev -61750.69261

PM7_Dipole_Debye 6.58907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 504.66

PM7_COSMO_Volue_cubic_ang 639.98

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.0755977101223

OPENEYE_Name 3,5-dimethyl-~{N}-[1'-[2-(1-naphthyl)ethyl]-4-oxo-spiro[chromane-2,4'-piperidine]-6-yl]isoxazole-4-sulfonamide

SMILES c1ccc2c(c1)cccc2CCN3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6c(noc6C)C)CC3

Canonical_SMILES O=C1CC2(CCN(CC2)CCc2cccc3c2cccc3)Oc2c1cc(cc2)NS(=O)(=O)c1c(C)noc1C

InChI 1/C30H31N3O5S/c1-20-29(21(2)38-31-20)39(35,36)32-24-10-11-28-26(18-24)27(34)19-30(37-28)13-16-33(17-14-30)15-12-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,18,32H,12-17,19H2,1-2H3

InChI_3D 1S/C30H31N3O5S/c1-20-29(21(2)38-31-20)39(35,36)32-24-10-11-28-26(18-24)27(34)19-30(37-28)13-16-33(17-14-30)15-12-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,18,32H,12-17,19H2,1-2H3

AuxInfo 1/0/N:27,28,1,2,3,4,6,7,5,8,9,29,22,23,30,24,25,10,21,18,19,11,14,15,12,13,20,16,17,26,31,33,32,34,35,36,38,37,39/E:(13,14)(16,17)(35,36)/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d10;s9d13;;s17;d17;s13;s20;;;s22;s23;s21s22s23;s18;s19;s14;s29;d18;s24s25s30;s15;d20;;;s19s31;s16s26;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;/rC:-12.6831,1.3571,0;-11.6833,1.248,0;-13.0578,-2.0975,0;-13.2721,.5483,0;-11.2726,.3301,0;-13.4615,-1.1772,0;-12.0579,-2.2053,0;-3.3234,-.5172,0;-4.3178,-.4114,0;-3.5067,-2.2395,0;-12.8715,-.3698,0;-11.8716,-.4776,0;-4.5011,-2.1337,0;-11.4618,-1.3929,0;-2.9179,-1.4313,0;-4.9066,-1.2196,0;;1.0015,0,0;-.3065,.9518,0;-5.0899,-2.9419,0;-6.0843,-2.8361,0;-6.8954,-1.0079,0;-7.0787,-2.7303,0;-7.8898,-.9021,0;-8.0731,-2.6244,0;-6.4899,-1.922,0;1.5883,-.8097,0;-1.2577,1.2604,0;-10.4674,-1.4987,0;-9.473,-1.6045,0;1.3133,.9518,0;-8.4786,-1.7104,0;-1.1777,-1.6165,0;-4.6844,-3.856,0;.2194,-1.3971,0;-1.3971,-.2194,0;.5008,1.5426,0;-5.901,-1.1138,0;-.5888,-.8082,0;-12.8852,1.8144,0;-11.389,1.6521,0;-13.3534,-2.5008,0;-13.7691,.6027,0;-10.7756,.2758,0;-13.9585,-1.1229,0;-11.8563,-2.6628,0;-3.029,-.1131,0;-4.5206,.0457,0;-3.3039,-2.6966,0;-6.0501,-3.3349,0;-6.5696,-2.9564,0;-6.9296,-.5091,0;-6.4101,-.8876,0;-6.6296,-2.95,0;-7.2172,-3.2107,0;-8.3389,-.6823,0;-7.7513,-.4217,0;-8.0389,-3.1233,0;-8.5584,-2.7448,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-10.4145,-1.0015,0;-10.5203,-1.9959,0;-9.4201,-1.1073,0;-9.5259,-2.1017,0;-.9749,-2.0735,0;

Duplicates CHEMBL101610_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p0.sdf

Formula	C₃₀H₃₁N₃O₅S
MW	545.65
InChIKey	KVIRFFFBTUTUIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
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	4.21
logP	6.3796
PSA	110.12
MR	153.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.48238
PM7_Total_Energy_ev	-6313.26091
PM7_Electronic_Energy_ev	-61750.69261
PM7_Dipole_Debye	6.58907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	504.66
PM7_COSMO_Volue_cubic_ang	639.98
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.0755977101223
OPENEYE_Name	3,5-dimethyl-~{N}-[1'-[2-(1-naphthyl)ethyl]-4-oxo-spiro[chromane-2,4'-piperidine]-6-yl]isoxazole-4-sulfonamide
SMILES	c1ccc2c(c1)cccc2CCN3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6c(noc6C)C)CC3
Canonical_SMILES	O=C1CC2(CCN(CC2)CCc2cccc3c2cccc3)Oc2c1cc(cc2)NS(=O)(=O)c1c(C)noc1C
InChI	1/C30H31N3O5S/c1-20-29(21(2)38-31-20)39(35,36)32-24-10-11-28-26(18-24)27(34)19-30(37-28)13-16-33(17-14-30)15-12-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,18,32H,12-17,19H2,1-2H3
InChI_3D	1S/C30H31N3O5S/c1-20-29(21(2)38-31-20)39(35,36)32-24-10-11-28-26(18-24)27(34)19-30(37-28)13-16-33(17-14-30)15-12-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,18,32H,12-17,19H2,1-2H3
AuxInfo	1/0/N:27,28,1,2,3,4,6,7,5,8,9,29,22,23,30,24,25,10,21,18,19,11,14,15,12,13,20,16,17,26,31,33,32,34,35,36,38,37,39/E:(13,14)(16,17)(35,36)/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d4s6;d5s11;s10;d7s12;s8d10;s9d13;;s17;d17;s13;s20;;;s22;s23;s21s22s23;s18;s19;s14;s29;d18;s24s25s30;s15;d20;;;s19s31;s16s26;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;/rC:-12.6831,1.3571,0;-11.6833,1.248,0;-13.0578,-2.0975,0;-13.2721,.5483,0;-11.2726,.3301,0;-13.4615,-1.1772,0;-12.0579,-2.2053,0;-3.3234,-.5172,0;-4.3178,-.4114,0;-3.5067,-2.2395,0;-12.8715,-.3698,0;-11.8716,-.4776,0;-4.5011,-2.1337,0;-11.4618,-1.3929,0;-2.9179,-1.4313,0;-4.9066,-1.2196,0;;1.0015,0,0;-.3065,.9518,0;-5.0899,-2.9419,0;-6.0843,-2.8361,0;-6.8954,-1.0079,0;-7.0787,-2.7303,0;-7.8898,-.9021,0;-8.0731,-2.6244,0;-6.4899,-1.922,0;1.5883,-.8097,0;-1.2577,1.2604,0;-10.4674,-1.4987,0;-9.473,-1.6045,0;1.3133,.9518,0;-8.4786,-1.7104,0;-1.1777,-1.6165,0;-4.6844,-3.856,0;.2194,-1.3971,0;-1.3971,-.2194,0;.5008,1.5426,0;-5.901,-1.1138,0;-.5888,-.8082,0;-12.8852,1.8144,0;-11.389,1.6521,0;-13.3534,-2.5008,0;-13.7691,.6027,0;-10.7756,.2758,0;-13.9585,-1.1229,0;-11.8563,-2.6628,0;-3.029,-.1131,0;-4.5206,.0457,0;-3.3039,-2.6966,0;-6.0501,-3.3349,0;-6.5696,-2.9564,0;-6.9296,-.5091,0;-6.4101,-.8876,0;-6.6296,-2.95,0;-7.2172,-3.2107,0;-8.3389,-.6823,0;-7.7513,-.4217,0;-8.0389,-3.1233,0;-8.5584,-2.7448,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-10.4145,-1.0015,0;-10.5203,-1.9959,0;-9.4201,-1.1073,0;-9.5259,-2.1017,0;-.9749,-2.0735,0;
Duplicates	CHEMBL101610_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p0.sdf