CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189087 (2531120)

Formula C₃₀H₃₅NO₅S

MW 521.67

InChIKey OAINKIUSZHUWMY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.32

logP 7.6204

PSA 92.29

MR 153.225

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.15154

PM7_Total_Energy_ev -5997.43801

PM7_Electronic_Energy_ev -63172.42862

PM7_Dipole_Debye 4.5841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 474.19

PM7_COSMO_Volue_cubic_ang 636.2

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.748680594727161

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[(5~{R})-1,4,8-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]acetic acid

SMILES c1cc(ccc1c2c(c-3c(c(c2C(C(=O)O)OC(C)(C)C)C)N(Cc4c3ccc(c4)C)S(=O)(=O)C)C)C

Canonical_SMILES Cc1ccc(cc1)c1c([C@@H](C(=O)O)OC(C)(C)C)c(C)c2c(c1C)c1ccc(cc1CN2S(=O)(=O)C)C

InChI 1/C30H35NO5S/c1-17-9-12-21(13-10-17)24-19(3)25-23-14-11-18(2)15-22(23)16-31(37(8,34)35)27(25)20(4)26(24)28(29(32)33)36-30(5,6)7/h9-15,28H,16H2,1-8H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H35NO5S/c1-17-9-12-21(13-10-17)24-19(3)25-23-14-11-18(2)15-22(23)16-31(37(8,34)35)27(25)20(4)26(24)28(29(32)33)36-30(5,6)7/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,28,4,5,6,1,2,3,7,20,13,14,15,17,8,12,9,10,11,16,18,29,19,30,31,32,35,33,34,36,37/E:(5,6,7)(9,10)(12,13)(32,33)(34,35)/F:21,22,23,24,25,26,27,28,4,5,6,1,2,3,7,20,13,14,15,17,8,12,9,10,11,16,18,29,19,30,31,35,32,33,34,36,37/E:(5,6,7)(9,10)(12,13)(34,35)/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s9;s7d9;s4d5;s6d7;d10s11;s10;d16;d11s17;;s12;s13;s14;s15;s17;;;;;s16s19;s25s26s27;s18s20;d19;;;s19;s29s30;s28s31d33d34;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s35;/rC:-4.9313,-3.2239,0;-6.4282,-2.3465,0;-1.5202,-.8698,0;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-.5086,-.8754,0;-.5031,.8809,0;-5.4282,-2.356,0;-2.0212,.0035,0;-4.5433,-.8462,0;-3.0336,.0142,0;-1.5126,.8788,0;-6.4448,-4.0904,0;;-3.5356,-.8539,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5316,.888,0;-6.0344,1.0344,0;-2.0126,1.7601,0;-6.9504,-4.9532,0;1,-.0037,0;-2.6669,-2.3731,0;-5.396,2.4151,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-4.0155,3.4963,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-5.1649,1.5284,0;-2.6507,3.1258,0;-4.3859,2.1314,0;-6.8969,1.5404,0;-7.0414,.0414,0;-3.5183,2.6286,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;-1.772,-1.3018,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-.2604,-1.3094,0;-.2525,1.3136,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-6.5191,-5.206,0;-7.3818,-4.7003,0;-7.2033,-5.3845,0;1.0018,.4963,0;.9981,-.5037,0;1.5,-.0056,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;-5.8307,2.1681,0;-4.9613,2.6621,0;-5.643,2.8499,0;-9.0378,.5553,0;-9.0448,-.4447,0;-9.5413,.0588,0;-8.5483,-.9481,0;-7.5483,-.9551,0;-8.0518,-1.4516,0;-7.5344,1.0449,0;-8.5344,1.0518,0;-8.0309,1.5483,0;-4.4493,3.2477,0;-3.5817,3.7449,0;-4.2641,3.9301,0;-6.0449,-.4655,0;-6.8935,2.0404,0;

Duplicates CHEMBL5189087

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189087.sdf

Formula	C₃₀H₃₅NO₅S
MW	521.67
InChIKey	OAINKIUSZHUWMY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.32
logP	7.6204
PSA	92.29
MR	153.225
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.15154
PM7_Total_Energy_ev	-5997.43801
PM7_Electronic_Energy_ev	-63172.42862
PM7_Dipole_Debye	4.5841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	474.19
PM7_COSMO_Volue_cubic_ang	636.2
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.748680594727161
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[(5~{R})-1,4,8-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]acetic acid
SMILES	c1cc(ccc1c2c(c-3c(c(c2C(C(=O)O)OC(C)(C)C)C)N(Cc4c3ccc(c4)C)S(=O)(=O)C)C)C
Canonical_SMILES	Cc1ccc(cc1)c1c([C@@H](C(=O)O)OC(C)(C)C)c(C)c2c(c1C)c1ccc(cc1CN2S(=O)(=O)C)C
InChI	1/C30H35NO5S/c1-17-9-12-21(13-10-17)24-19(3)25-23-14-11-18(2)15-22(23)16-31(37(8,34)35)27(25)20(4)26(24)28(29(32)33)36-30(5,6)7/h9-15,28H,16H2,1-8H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H35NO5S/c1-17-9-12-21(13-10-17)24-19(3)25-23-14-11-18(2)15-22(23)16-31(37(8,34)35)27(25)20(4)26(24)28(29(32)33)36-30(5,6)7/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,28,4,5,6,1,2,3,7,20,13,14,15,17,8,12,9,10,11,16,18,29,19,30,31,32,35,33,34,36,37/E:(5,6,7)(9,10)(12,13)(32,33)(34,35)/F:21,22,23,24,25,26,27,28,4,5,6,1,2,3,7,20,13,14,15,17,8,12,9,10,11,16,18,29,19,30,31,35,32,33,34,36,37/E:(5,6,7)(9,10)(12,13)(34,35)/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s9;s7d9;s4d5;s6d7;d10s11;s10;d16;d11s17;;s12;s13;s14;s15;s17;;;;;s16s19;s25s26s27;s18s20;d19;;;s19;s29s30;s28s31d33d34;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s35;/rC:-4.9313,-3.2239,0;-6.4282,-2.3465,0;-1.5202,-.8698,0;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-.5086,-.8754,0;-.5031,.8809,0;-5.4282,-2.356,0;-2.0212,.0035,0;-4.5433,-.8462,0;-3.0336,.0142,0;-1.5126,.8788,0;-6.4448,-4.0904,0;;-3.5356,-.8539,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5316,.888,0;-6.0344,1.0344,0;-2.0126,1.7601,0;-6.9504,-4.9532,0;1,-.0037,0;-2.6669,-2.3731,0;-5.396,2.4151,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-4.0155,3.4963,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-5.1649,1.5284,0;-2.6507,3.1258,0;-4.3859,2.1314,0;-6.8969,1.5404,0;-7.0414,.0414,0;-3.5183,2.6286,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;-1.772,-1.3018,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-.2604,-1.3094,0;-.2525,1.3136,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-6.5191,-5.206,0;-7.3818,-4.7003,0;-7.2033,-5.3845,0;1.0018,.4963,0;.9981,-.5037,0;1.5,-.0056,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;-5.8307,2.1681,0;-4.9613,2.6621,0;-5.643,2.8499,0;-9.0378,.5553,0;-9.0448,-.4447,0;-9.5413,.0588,0;-8.5483,-.9481,0;-7.5483,-.9551,0;-8.0518,-1.4516,0;-7.5344,1.0449,0;-8.5344,1.0518,0;-8.0309,1.5483,0;-4.4493,3.2477,0;-3.5817,3.7449,0;-4.2641,3.9301,0;-6.0449,-.4655,0;-6.8935,2.0404,0;
Duplicates	CHEMBL5189087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189087.sdf