CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186971_s0 (2528855)

Formula C₂₉H₂₈N₂O₅S

MW 516.61

InChIKey IKNVJIANAZPOOC-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.4

logP 6.2709

PSA 102.97

MR 141.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.65232

PM7_Total_Energy_ev -5963.68719

PM7_Electronic_Energy_ev -60919.87961

PM7_Dipole_Debye 3.98443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 447.62

PM7_COSMO_Volue_cubic_ang 613.25

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.356739111898203

OPENEYE_Name (1~{S},2~{S})-1-(2-methoxy-5-methyl-phenyl)-2-(3-methoxyphenyl)-~{N}-[(2-methyl-5-quinolyl)sulfonyl]cyclopropanecarboxamide

SMILES c1cc(cc(c1)OC)C2CC2(c3cc(ccc3OC)C)C(=O)NS(=O)(=O)c4cccc5c4ccc(n5)C

Canonical_SMILES COc1cccc(c1)[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1cccc2c1ccc(n2)C)c1cc(C)ccc1OC

InChI 1/C29H28N2O5S/c1-18-11-14-26(36-4)23(15-18)29(17-24(29)20-7-5-8-21(16-20)35-3)28(32)31-37(33,34)27-10-6-9-25-22(27)13-12-19(2)30-25/h5-16,24H,17H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H28N2O5S/c1-18-11-14-26(36-4)23(15-18)29(17-24(29)20-7-5-8-21(16-20)35-3)28(32)31-37(33,34)27-10-6-9-25-22(27)13-12-19(2)30-25/h5-16,24H,17H2,1-4H3,(H,31,32)/t24-,29+/m0/s1

AuxInfo 1/1/N:26,27,28,29,1,2,4,7,6,9,5,10,3,8,11,12,23,16,21,14,18,13,15,24,17,19,20,22,25,30,31,32,33,34,35,36,37/E:(33,34)/F:m/E:m/CRV:37.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s1;d5;s2;d3;;;s3;s4d12;s11;s5d11;s6d13;d7s12;s8d15;d9s13;s10;;;s14s23;s15s22s23s24;s16;s21;;;s17d21;s22;d22;;;s18s28;s19s29;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;/rC:-2.4947,-5.8001,0;0,1.0089,0;2.6039,-.5053,0;-1.627,-5.3029,0;4.7025,-5.2604,0;.8707,1.5185,0;-2.4951,-6.8053,0;4.0589,-6.0325,0;;3.4805,-.0073,0;3.3697,-4.1495,0;-.7601,-6.8059,0;1.7371,0,0;-.7597,-5.8007,0;2.7261,-4.9217,0;4.3546,-4.3228,0;1.7414,1.0089,0;-1.6278,-7.3133,0;3.0675,-5.8671,0;.8707,-.4993,0;3.4848,1.0014,0;1.7394,-2.9984,0;1.3983,-5.6897,0;.7549,-4.9241,0;1.7413,-4.7484,0;4.9949,-3.5546,0;4.3535,1.4968,0;-.7623,-8.8136,0;2.2921,-8.1499,0;2.6125,1.5125,0;.8728,-2.4993,0;2.6049,-2.4974,0;1.8718,-1.4982,0;-.1282,-1.5004,0;-1.6281,-8.3133,0;1.947,-7.2114,0;.8718,-1.4993,0;-2.9272,-5.5493,0;-.4338,1.2576,0;2.6011,-1.0053,0;-1.6268,-4.8029,0;5.1953,-5.3449,0;.8707,2.0185,0;-2.9289,-7.0538,0;4.2328,-6.5013,0;-.4326,-.2506,0;3.9121,-.2597,0;3.1978,-3.68,0;-.3264,-7.0548,0;1.077,-6.0728,0;1.8313,-5.9397,0;.5832,-4.4545,0;4.6108,-3.2345,0;5.379,-3.8748,0;5.315,-3.1705,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.5121,-8.3807,0;-1.0125,-9.2466,0;-.3294,-9.0638,0;2.7614,-7.9774,0;1.8228,-8.3225,0;2.4647,-8.6192,0;.4401,-2.7498,0;

Duplicates CHEMBL5186971_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186971_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186971_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186971_s0.sdf

Formula	C₂₉H₂₈N₂O₅S
MW	516.61
InChIKey	IKNVJIANAZPOOC-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.4
logP	6.2709
PSA	102.97
MR	141.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.65232
PM7_Total_Energy_ev	-5963.68719
PM7_Electronic_Energy_ev	-60919.87961
PM7_Dipole_Debye	3.98443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	447.62
PM7_COSMO_Volue_cubic_ang	613.25
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.356739111898203
OPENEYE_Name	(1~{S},2~{S})-1-(2-methoxy-5-methyl-phenyl)-2-(3-methoxyphenyl)-~{N}-[(2-methyl-5-quinolyl)sulfonyl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)OC)C2CC2(c3cc(ccc3OC)C)C(=O)NS(=O)(=O)c4cccc5c4ccc(n5)C
Canonical_SMILES	COc1cccc(c1)[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1cccc2c1ccc(n2)C)c1cc(C)ccc1OC
InChI	1/C29H28N2O5S/c1-18-11-14-26(36-4)23(15-18)29(17-24(29)20-7-5-8-21(16-20)35-3)28(32)31-37(33,34)27-10-6-9-25-22(27)13-12-19(2)30-25/h5-16,24H,17H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H28N2O5S/c1-18-11-14-26(36-4)23(15-18)29(17-24(29)20-7-5-8-21(16-20)35-3)28(32)31-37(33,34)27-10-6-9-25-22(27)13-12-19(2)30-25/h5-16,24H,17H2,1-4H3,(H,31,32)/t24-,29+/m0/s1
AuxInfo	1/1/N:26,27,28,29,1,2,4,7,6,9,5,10,3,8,11,12,23,16,21,14,18,13,15,24,17,19,20,22,25,30,31,32,33,34,35,36,37/E:(33,34)/F:m/E:m/CRV:37.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s1;d5;s2;d3;;;s3;s4d12;s11;s5d11;s6d13;d7s12;s8d15;d9s13;s10;;;s14s23;s15s22s23s24;s16;s21;;;s17d21;s22;d22;;;s18s28;s19s29;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;/rC:-2.4947,-5.8001,0;0,1.0089,0;2.6039,-.5053,0;-1.627,-5.3029,0;4.7025,-5.2604,0;.8707,1.5185,0;-2.4951,-6.8053,0;4.0589,-6.0325,0;;3.4805,-.0073,0;3.3697,-4.1495,0;-.7601,-6.8059,0;1.7371,0,0;-.7597,-5.8007,0;2.7261,-4.9217,0;4.3546,-4.3228,0;1.7414,1.0089,0;-1.6278,-7.3133,0;3.0675,-5.8671,0;.8707,-.4993,0;3.4848,1.0014,0;1.7394,-2.9984,0;1.3983,-5.6897,0;.7549,-4.9241,0;1.7413,-4.7484,0;4.9949,-3.5546,0;4.3535,1.4968,0;-.7623,-8.8136,0;2.2921,-8.1499,0;2.6125,1.5125,0;.8728,-2.4993,0;2.6049,-2.4974,0;1.8718,-1.4982,0;-.1282,-1.5004,0;-1.6281,-8.3133,0;1.947,-7.2114,0;.8718,-1.4993,0;-2.9272,-5.5493,0;-.4338,1.2576,0;2.6011,-1.0053,0;-1.6268,-4.8029,0;5.1953,-5.3449,0;.8707,2.0185,0;-2.9289,-7.0538,0;4.2328,-6.5013,0;-.4326,-.2506,0;3.9121,-.2597,0;3.1978,-3.68,0;-.3264,-7.0548,0;1.077,-6.0728,0;1.8313,-5.9397,0;.5832,-4.4545,0;4.6108,-3.2345,0;5.379,-3.8748,0;5.315,-3.1705,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.5121,-8.3807,0;-1.0125,-9.2466,0;-.3294,-9.0638,0;2.7614,-7.9774,0;1.8228,-8.3225,0;2.4647,-8.6192,0;.4401,-2.7498,0;
Duplicates	CHEMBL5186971_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186971_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186971_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186971_s0.sdf