CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192410 (2534786)

Formula C₂₉H₃₂ClNO₅S

MW 542.09

InChIKey GLCJUIDCVLYWRI-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

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 6.64

logP 7.9654

PSA 92.29

MR 153.269

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.40055

PM7_Total_Energy_ev -6100.81625

PM7_Electronic_Energy_ev -63116.02376

PM7_Dipole_Debye 3.71921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 474.27

PM7_COSMO_Volue_cubic_ang 637.26

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.131180654650144

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[(5~{R})-8-chloro-1,4-dimethyl-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)Cl)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)Cl

InChI 1/C29H32ClNO5S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(30)14-20(22)15-31(37(7,34)35)26(24)18(3)25(23)27(28(32)33)36-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H32ClNO5S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(30)14-20(22)15-31(37(7,34)35)26(24)18(3)25(23)27(28(32)33)36-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,32,33)/t27-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,28,19,29,37,30,31,34,32,33,35,36/E:(4,5,6)(8,9)(10,11)(32,33)(34,35)/F:21,22,23,24,25,26,27,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,28,19,29,37,30,34,31,32,33,35,36/E:(4,5,6)(8,9)(10,11)(34,35)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s9;s7d9;s4d5;d10s11;s10;d15;d11s16;s6d7;;s12;s13;s14;s16;;;;;s15s19;s24s25s26;s17s20;d19;;;s19;s28s29;s27s30d32d33;s18;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;s34;/rC:-1.3868,-2.374,0;.1101,-3.2514,0;3.5212,-.8973,0;-1.8951,-3.2413,0;-.3982,-4.1186,0;4.5328,-.9029,0;4.5383,.8534,0;-.3868,-2.3835,0;3.0202,-.024,0;.4981,-.8737,0;2.0078,-.0133,0;3.5288,.8513,0;-1.4034,-4.1179,0;1.5058,-.8814,0;;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;-1.743,1.0121,0;3.0288,1.7326,0;-1.909,-4.9807,0;2.0022,-1.7495,0;.0159,1.7355,0;-3.7569,-.9739,0;-3.743,1.0261,0;-4.7499,.033,0;.653,4.1195,0;-1.75,.0122,0;-3.7499,.0261,0;2.0203,1.7335,0;-.8735,1.5061,0;.2826,2.7546,0;2.0178,3.7491,0;-2.6055,1.5182,0;-2.7499,.0191,0;1.1502,3.2519,0;6.0414,-.0312,0;-1.6333,-1.939,0;.61,-3.2539,0;3.2694,-1.3293,0;-2.3951,-3.2365,0;-.1498,-4.5525,0;4.781,-1.3369,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-2.3404,-4.7278,0;-1.4777,-5.2335,0;-2.1619,-5.412,0;1.5681,-1.9977,0;2.2504,-2.1836,0;2.4362,-1.5013,0;-.4189,1.4885,0;.4506,1.9825,0;-.2311,2.1702,0;-4.2569,-.9704,0;-3.2569,-.9774,0;-3.7603,-1.4739,0;-3.243,1.0226,0;-4.2429,1.0295,0;-3.7395,1.526,0;-4.7534,-.467,0;-4.7464,.533,0;-5.2499,.0365,0;1.0868,4.3681,0;.2192,3.8709,0;.4044,4.5533,0;-1.7534,-.4878,0;-2.6021,2.0181,0;

Duplicates CHEMBL5192410

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192410.sdf

Formula	C₂₉H₃₂ClNO₅S
MW	542.09
InChIKey	GLCJUIDCVLYWRI-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
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	6.64
logP	7.9654
PSA	92.29
MR	153.269
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.40055
PM7_Total_Energy_ev	-6100.81625
PM7_Electronic_Energy_ev	-63116.02376
PM7_Dipole_Debye	3.71921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	474.27
PM7_COSMO_Volue_cubic_ang	637.26
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.131180654650144
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[(5~{R})-8-chloro-1,4-dimethyl-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)Cl)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)Cl
InChI	1/C29H32ClNO5S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(30)14-20(22)15-31(37(7,34)35)26(24)18(3)25(23)27(28(32)33)36-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H32ClNO5S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(30)14-20(22)15-31(37(7,34)35)26(24)18(3)25(23)27(28(32)33)36-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,32,33)/t27-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,28,19,29,37,30,31,34,32,33,35,36/E:(4,5,6)(8,9)(10,11)(32,33)(34,35)/F:21,22,23,24,25,26,27,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,28,19,29,37,30,34,31,32,33,35,36/E:(4,5,6)(8,9)(10,11)(34,35)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s9;s7d9;s4d5;d10s11;s10;d15;d11s16;s6d7;;s12;s13;s14;s16;;;;;s15s19;s24s25s26;s17s20;d19;;;s19;s28s29;s27s30d32d33;s18;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;s34;/rC:-1.3868,-2.374,0;.1101,-3.2514,0;3.5212,-.8973,0;-1.8951,-3.2413,0;-.3982,-4.1186,0;4.5328,-.9029,0;4.5383,.8534,0;-.3868,-2.3835,0;3.0202,-.024,0;.4981,-.8737,0;2.0078,-.0133,0;3.5288,.8513,0;-1.4034,-4.1179,0;1.5058,-.8814,0;;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;-1.743,1.0121,0;3.0288,1.7326,0;-1.909,-4.9807,0;2.0022,-1.7495,0;.0159,1.7355,0;-3.7569,-.9739,0;-3.743,1.0261,0;-4.7499,.033,0;.653,4.1195,0;-1.75,.0122,0;-3.7499,.0261,0;2.0203,1.7335,0;-.8735,1.5061,0;.2826,2.7546,0;2.0178,3.7491,0;-2.6055,1.5182,0;-2.7499,.0191,0;1.1502,3.2519,0;6.0414,-.0312,0;-1.6333,-1.939,0;.61,-3.2539,0;3.2694,-1.3293,0;-2.3951,-3.2365,0;-.1498,-4.5525,0;4.781,-1.3369,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-2.3404,-4.7278,0;-1.4777,-5.2335,0;-2.1619,-5.412,0;1.5681,-1.9977,0;2.2504,-2.1836,0;2.4362,-1.5013,0;-.4189,1.4885,0;.4506,1.9825,0;-.2311,2.1702,0;-4.2569,-.9704,0;-3.2569,-.9774,0;-3.7603,-1.4739,0;-3.243,1.0226,0;-4.2429,1.0295,0;-3.7395,1.526,0;-4.7534,-.467,0;-4.7464,.533,0;-5.2499,.0365,0;1.0868,4.3681,0;.2192,3.8709,0;.4044,4.5533,0;-1.7534,-.4878,0;-2.6021,2.0181,0;
Duplicates	CHEMBL5192410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192410.sdf