CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197674 (2540566)

Formula C₃₀H₃₅NO₆S

MW 537.67

InChIKey NXVSLBZTLMZAGY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 2

XLogP3 0

XLogP 5.88

logP 7.3206

PSA 101.52

MR 154.751

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.19586

PM7_Total_Energy_ev -6292.19872

PM7_Electronic_Energy_ev -65954.44068

PM7_Dipole_Debye 5.58719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 483.81

PM7_COSMO_Volue_cubic_ang 646.64

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 2.685336412909584

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[(5~{R})-8-methoxy-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)OC)S(=O)(=O)C)C)C

Canonical_SMILES COc1ccc2c(c1)CN(c1c2c(C)c(c2ccc(cc2)C)c(c1C)[C@@H](C(=O)O)OC(C)(C)C)S(=O)(=O)C

InChI 1/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,28,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,29,19,30,31,32,35,33,34,36,37,38/E:(4,5,6)(9,10)(11,12)(32,33)(34,35)/F:21,22,23,24,25,26,27,28,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,29,19,30,31,35,32,33,34,36,37,38/E:(4,5,6)(9,10)(11,12)(34,35)/CRV:38.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s9;s7d9;s4d5;d10s11;s10;d15;d11s16;s6d7;;s12;s13;s14;s16;;;;;;s15s19;s24s25s26;s17s20;d19;;;s19;s18s27;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:-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;6.5446,.833,0;.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;6.0414,-.0312,0;-2.7499,.0191,0;1.1502,3.2519,0;-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;6.9767,.5814,0;6.1125,1.0846,0;6.7962,1.265,0;1.0868,4.3681,0;.2192,3.8709,0;.4044,4.5533,0;-1.7534,-.4878,0;-2.6021,2.0181,0;

Duplicates CHEMBL5197674

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197674.sdf

Formula	C₃₀H₃₅NO₆S
MW	537.67
InChIKey	NXVSLBZTLMZAGY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	2
XLogP3	0
XLogP	5.88
logP	7.3206
PSA	101.52
MR	154.751
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.19586
PM7_Total_Energy_ev	-6292.19872
PM7_Electronic_Energy_ev	-65954.44068
PM7_Dipole_Debye	5.58719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	483.81
PM7_COSMO_Volue_cubic_ang	646.64
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	2.685336412909584
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[(5~{R})-8-methoxy-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)OC)S(=O)(=O)C)C)C
Canonical_SMILES	COc1ccc2c(c1)CN(c1c2c(C)c(c2ccc(cc2)C)c(c1C)[C@@H](C(=O)O)OC(C)(C)C)S(=O)(=O)C
InChI	1/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H35NO6S/c1-17-9-11-20(12-10-17)24-18(2)25-23-14-13-22(36-7)15-21(23)16-31(38(8,34)35)27(25)19(3)26(24)28(29(32)33)37-30(4,5)6/h9-15,28H,16H2,1-8H3,(H,32,33)/t28-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,28,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,29,19,30,31,32,35,33,34,36,37,38/E:(4,5,6)(9,10)(11,12)(32,33)(34,35)/F:21,22,23,24,25,26,27,28,4,5,1,2,6,3,7,20,13,14,16,8,12,18,9,10,11,15,17,29,19,30,31,35,32,33,34,36,37,38/E:(4,5,6)(9,10)(11,12)(34,35)/CRV:38.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s9;s7d9;s4d5;d10s11;s10;d15;d11s16;s6d7;;s12;s13;s14;s16;;;;;;s15s19;s24s25s26;s17s20;d19;;;s19;s18s27;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:-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;6.5446,.833,0;.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;6.0414,-.0312,0;-2.7499,.0191,0;1.1502,3.2519,0;-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;6.9767,.5814,0;6.1125,1.0846,0;6.7962,1.265,0;1.0868,4.3681,0;.2192,3.8709,0;.4044,4.5533,0;-1.7534,-.4878,0;-2.6021,2.0181,0;
Duplicates	CHEMBL5197674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197674.sdf