CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101579_p7 (1675)

Formula C₂₉H₃₁N₄O₄S

MW 531.65

InChIKey QYNFZZOONQJAIB-RKRYSHTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 74

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 3.41

logP 5.7225

PSA 103.11

MR 151.708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.52145

PM7_Total_Energy_ev -6075.92462

PM7_Electronic_Energy_ev -57787.90751

PM7_Dipole_Debye 15.75518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.208

PM7_LUMO_Energy_ev -3.547

PM7_COSMO_Area_square_ang 518.68

PM7_COSMO_Volue_cubic_ang 621.42

PM7_Electron_Affinity_ev 3.547

PM7_Ionization_Energy_ev 11.208

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -7.3775

PM7_Electronigativity_ev 7.3775

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 7.104491091241353

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

SMILES c1ccc2c(c1)cccc2CC[NH+]3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6cn(cn6)C)CC3

Canonical_SMILES Cn1cnc(c1)S(=O)(=O)Nc1ccc2c(c1)C(=O)C[C@@]1(O2)CC[N@@H+](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/p+1/fC29H31N4O4S/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:38.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-13.987,-3.4334,0;-13.151,-2.8743,0;-12.0536,-6.3207,0;-13.9183,-4.4316,0;-12.2464,-3.3135,0;-12.9543,-5.8752,0;-11.2183,-5.7605,0;-3.0169,-1.4691,0;-4.0113,-1.3632,0;-3.2002,-3.1914,0;;1.6196,0,0;-13.0214,-4.8774,0;-12.1861,-4.3173,0;-4.1946,-3.0855,0;-11.2838,-4.755,0;-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;-10.4541,-4.1969,0;-9.6243,-3.6388,0;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;-14.4358,-3.213,0;-13.1853,-2.3755,0;-12.0208,-6.8196,0;-14.3341,-4.7094,0;-11.8308,-3.0356,0;-13.37,-6.1531,0;-10.7697,-5.9814,0;-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;-10.7331,-3.782,0;-10.175,-4.6118,0;-9.9033,-3.2239,0;-9.3452,-4.0537,0;-.6685,-3.0254,0;-8.519,-2.302,0;

Duplicates CHEMBL101579_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p7.sdf

Formula	C₂₉H₃₁N₄O₄S
MW	531.65
InChIKey	QYNFZZOONQJAIB-RKRYSHTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	74
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	3.41
logP	5.7225
PSA	103.11
MR	151.708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.52145
PM7_Total_Energy_ev	-6075.92462
PM7_Electronic_Energy_ev	-57787.90751
PM7_Dipole_Debye	15.75518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.208
PM7_LUMO_Energy_ev	-3.547
PM7_COSMO_Area_square_ang	518.68
PM7_COSMO_Volue_cubic_ang	621.42
PM7_Electron_Affinity_ev	3.547
PM7_Ionization_Energy_ev	11.208
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-7.3775
PM7_Electronigativity_ev	7.3775
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	7.104491091241353
OPENEYE_Name	1-methyl-~{N}-[1'-[2-(1-naphthyl)ethyl]-4-oxo-spiro[chromane-2,4'-piperidin-1-ium]-6-yl]imidazole-4-sulfonamide
SMILES	c1ccc2c(c1)cccc2CC[NH+]3CCC4(CC(=O)c5cc(ccc5O4)NS(=O)(=O)c6cn(cn6)C)CC3
Canonical_SMILES	Cn1cnc(c1)S(=O)(=O)Nc1ccc2c(c1)C(=O)C[C@@]1(O2)CC[N@@H+](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/p+1/fC29H31N4O4S/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:38.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-13.987,-3.4334,0;-13.151,-2.8743,0;-12.0536,-6.3207,0;-13.9183,-4.4316,0;-12.2464,-3.3135,0;-12.9543,-5.8752,0;-11.2183,-5.7605,0;-3.0169,-1.4691,0;-4.0113,-1.3632,0;-3.2002,-3.1914,0;;1.6196,0,0;-13.0214,-4.8774,0;-12.1861,-4.3173,0;-4.1946,-3.0855,0;-11.2838,-4.755,0;-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;-10.4541,-4.1969,0;-9.6243,-3.6388,0;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;-14.4358,-3.213,0;-13.1853,-2.3755,0;-12.0208,-6.8196,0;-14.3341,-4.7094,0;-11.8308,-3.0356,0;-13.37,-6.1531,0;-10.7697,-5.9814,0;-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;-10.7331,-3.782,0;-10.175,-4.6118,0;-9.9033,-3.2239,0;-9.3452,-4.0537,0;-.6685,-3.0254,0;-8.519,-2.302,0;
Duplicates	CHEMBL101579_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101579_p7.sdf