CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101610_p7 (1715)

Formula C₃₀H₃₂N₃O₅S

MW 546.66

InChIKey KVIRFFFBTUTUIZ-BRMPHRJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.21

logP 6.5938

PSA 111.32

MR 154.654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.14178

PM7_Total_Energy_ev -6320.48761

PM7_Electronic_Energy_ev -64518.40294

PM7_Dipole_Debye 15.60862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.245

PM7_LUMO_Energy_ev -3.652

PM7_COSMO_Area_square_ang 486.1

PM7_COSMO_Volue_cubic_ang 643.21

PM7_Electron_Affinity_ev 3.652

PM7_Ionization_Energy_ev 11.245

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -7.4485

PM7_Electronigativity_ev 7.4485

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 7.306749934149875

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

SMILES c1ccc2c(c1)cccc2CC[NH+]3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6c(noc6C)C)CC3

Canonical_SMILES O=C1C[C@@]2(CC[N@H+](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/p+1/fC30H32N3O5S/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:39.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-14.2934,-2.4817,0;-13.4574,-1.9227,0;-12.36,-5.3689,0;-14.2248,-3.4799,0;-12.5529,-2.3618,0;-13.2607,-4.9235,0;-11.5247,-4.8088,0;-3.3234,-.5172,0;-4.3178,-.4114,0;-3.5067,-2.2395,0;-13.3278,-3.9257,0;-12.4925,-3.3655,0;-4.5011,-2.1337,0;-11.5903,-3.8033,0;-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;-10.7605,-3.2451,0;-9.9307,-2.687,0;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;-14.7423,-2.2614,0;-13.4918,-1.4238,0;-12.3272,-5.8679,0;-14.6405,-3.7577,0;-12.1372,-2.0839,0;-13.6764,-5.2014,0;-11.0762,-5.0297,0;-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;-11.0396,-2.8303,0;-10.4814,-3.66,0;-10.2098,-2.2722,0;-9.6517,-3.1019,0;-.9749,-2.0735,0;-8.8255,-1.3502,0;

Duplicates CHEMBL101610_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p7.sdf

Formula	C₃₀H₃₂N₃O₅S
MW	546.66
InChIKey	KVIRFFFBTUTUIZ-BRMPHRJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.21
logP	6.5938
PSA	111.32
MR	154.654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.14178
PM7_Total_Energy_ev	-6320.48761
PM7_Electronic_Energy_ev	-64518.40294
PM7_Dipole_Debye	15.60862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.245
PM7_LUMO_Energy_ev	-3.652
PM7_COSMO_Area_square_ang	486.1
PM7_COSMO_Volue_cubic_ang	643.21
PM7_Electron_Affinity_ev	3.652
PM7_Ionization_Energy_ev	11.245
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-7.4485
PM7_Electronigativity_ev	7.4485
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	7.306749934149875
OPENEYE_Name	3,5-dimethyl-~{N}-[1'-[2-(1-naphthyl)ethyl]-4-oxo-spiro[chromane-2,4'-piperidin-1-ium]-6-yl]isoxazole-4-sulfonamide
SMILES	c1ccc2c(c1)cccc2CC[NH+]3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6c(noc6C)C)CC3
Canonical_SMILES	O=C1C[C@@]2(CC[N@H+](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/p+1/fC30H32N3O5S/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:39.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-14.2934,-2.4817,0;-13.4574,-1.9227,0;-12.36,-5.3689,0;-14.2248,-3.4799,0;-12.5529,-2.3618,0;-13.2607,-4.9235,0;-11.5247,-4.8088,0;-3.3234,-.5172,0;-4.3178,-.4114,0;-3.5067,-2.2395,0;-13.3278,-3.9257,0;-12.4925,-3.3655,0;-4.5011,-2.1337,0;-11.5903,-3.8033,0;-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;-10.7605,-3.2451,0;-9.9307,-2.687,0;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;-14.7423,-2.2614,0;-13.4918,-1.4238,0;-12.3272,-5.8679,0;-14.6405,-3.7577,0;-12.1372,-2.0839,0;-13.6764,-5.2014,0;-11.0762,-5.0297,0;-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;-11.0396,-2.8303,0;-10.4814,-3.66,0;-10.2098,-2.2722,0;-9.6517,-3.1019,0;-.9749,-2.0735,0;-8.8255,-1.3502,0;
Duplicates	CHEMBL101610_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101610_p7.sdf