CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197916 (2540821)

Formula C₃₀H₃₅NO₅S

MW 521.67

InChIKey VEQNGUYIHRYPRU-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 -179.71209

PM7_Total_Energy_ev -5997.39857

PM7_Electronic_Energy_ev -63445.0033

PM7_Dipole_Debye 4.11182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 469.34

PM7_COSMO_Volue_cubic_ang 637.23

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.7835337323511355

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[(5~{R})-1,4,7-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]acetic acid

SMILES c1cc-2c(c(c1)C)CN(c3c2c(c(c(c3C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)C)C)S(=O)(=O)C

Canonical_SMILES Cc1ccc(cc1)c1c([C@@H](C(=O)O)OC(C)(C)C)c(C)c2c(c1C)c1cccc(c1CN2S(=O)(=O)C)C

InChI 1/C30H35NO5S/c1-17-12-14-21(15-13-17)24-19(3)25-22-11-9-10-18(2)23(22)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/c1-17-12-14-21(15-13-17)24-19(3)25-22-11-9-10-18(2)23(22)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:21,22,23,24,25,26,27,28,1,5,2,6,7,3,4,20,13,14,15,17,8,9,12,10,11,16,18,29,19,30,31,32,35,33,34,36,37/E:(5,6,7)(12,13)(14,15)(32,33)(34,35)/F:21,22,23,24,25,26,27,28,1,5,2,6,7,3,4,20,13,14,15,17,8,9,12,10,11,16,18,29,19,30,31,35,32,33,34,36,37/E:(5,6,7)(12,13)(14,15)(34,35)/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;s8;s9;d9;s6d7;d5s12;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:-.5086,-.8754,0;-1.5202,-.8698,0;-4.9313,-3.2239,0;-6.4282,-2.3465,0;;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-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;-.5031,.8809,0;-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;-.002,1.7463,0;-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;-.2604,-1.3094,0;-1.772,-1.3018,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;.5,-.0019,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-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;-.4347,1.9968,0;.2486,2.179,0;.4307,1.4957,0;-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 CHEMBL5197916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197916.sdf

Formula	C₃₀H₃₅NO₅S
MW	521.67
InChIKey	VEQNGUYIHRYPRU-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	-179.71209
PM7_Total_Energy_ev	-5997.39857
PM7_Electronic_Energy_ev	-63445.0033
PM7_Dipole_Debye	4.11182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	469.34
PM7_COSMO_Volue_cubic_ang	637.23
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.7835337323511355
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[(5~{R})-1,4,7-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6~{H}-phenanthridin-3-yl]acetic acid
SMILES	c1cc-2c(c(c1)C)CN(c3c2c(c(c(c3C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)C)C)S(=O)(=O)C
Canonical_SMILES	Cc1ccc(cc1)c1c([C@@H](C(=O)O)OC(C)(C)C)c(C)c2c(c1C)c1cccc(c1CN2S(=O)(=O)C)C
InChI	1/C30H35NO5S/c1-17-12-14-21(15-13-17)24-19(3)25-22-11-9-10-18(2)23(22)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/c1-17-12-14-21(15-13-17)24-19(3)25-22-11-9-10-18(2)23(22)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:21,22,23,24,25,26,27,28,1,5,2,6,7,3,4,20,13,14,15,17,8,9,12,10,11,16,18,29,19,30,31,32,35,33,34,36,37/E:(5,6,7)(12,13)(14,15)(32,33)(34,35)/F:21,22,23,24,25,26,27,28,1,5,2,6,7,3,4,20,13,14,15,17,8,9,12,10,11,16,18,29,19,30,31,35,32,33,34,36,37/E:(5,6,7)(12,13)(14,15)(34,35)/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;s8;s9;d9;s6d7;d5s12;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:-.5086,-.8754,0;-1.5202,-.8698,0;-4.9313,-3.2239,0;-6.4282,-2.3465,0;;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-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;-.5031,.8809,0;-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;-.002,1.7463,0;-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;-.2604,-1.3094,0;-1.772,-1.3018,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;.5,-.0019,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-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;-.4347,1.9968,0;.2486,2.179,0;.4307,1.4957,0;-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	CHEMBL5197916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197916.sdf