CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110367_s0 (11205)

Formula C₃₀H₂₃NO₄

MW 461.52

InChIKey OYHQQAYTUQYLLR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 6.9508

PSA 77.84

MR 136.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.48126

PM7_Total_Energy_ev -5360.73491

PM7_Electronic_Energy_ev -51987.50056

PM7_Dipole_Debye 4.81503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 407.99

PM7_COSMO_Volue_cubic_ang 554.32

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.028908060777749

OPENEYE_Name 2-[2-[hydroxy-[(1~{R})-1-(2-phenanthryl)ethyl]carbamoyl]phenyl]benzoic acid

SMILES c1ccc2c(c1)ccc3c2ccc(c3)C(C)N(C(=O)c4ccccc4c5ccccc5C(=O)O)O

Canonical_SMILES C[C@@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)c1ccc2c(c1)ccc1c2cccc1

InChI 1/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34)/t19-/m1/s1

AuxInfo 1/1/N:29,1,2,3,4,5,6,7,8,12,13,14,15,9,10,16,11,17,30,18,26,19,20,21,22,23,24,25,27,28,31,32,33,34,35/E:(33,34)/F:29,1,2,3,4,5,6,7,8,12,13,14,15,9,10,16,11,17,30,18,26,19,20,21,22,23,24,25,27,28,31,32,34,33,35/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;d9;;s3;s4;s5;s6;d11;;d7s9;s10s17;d8s18;s11d19s20;d12;d13s22;d14s22;d15s23;s16d17;s24;s25;;s26s29;s27s30;d27;d28;s28;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s34;s35;/rC:;.4981,-.8737,0;12.0485,-.9195,0;8.1606,-4.1582,0;11.5543,-.0502,0;8.6549,-5.0276,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;11.5478,-1.7852,0;8.6613,-3.2926,0;10.5491,-.0464,0;9.6601,-5.0313,0;4.5328,-.9029,0;4.5383,.8534,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;10.5426,-1.7814,0;9.6665,-3.2963,0;10.0382,-.9121,0;10.171,-4.1657,0;5.0414,-.0275,0;8.2882,-.9056,0;11.171,-4.1694,0;6.7951,.966,0;6.7914,-.034,0;7.7914,-.0377,0;7.785,-1.7697,0;11.6742,-3.3052,0;11.6678,-5.0373,0;8.2946,.8265,0;-.5,.0035,0;.2453,-1.3051,0;12.5485,-.9214,0;7.6606,-4.1564,0;11.8065,.3816,0;8.4026,-5.4593,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;3.2694,-1.3293,0;11.7969,-2.2187,0;8.4123,-2.859,0;10.302,.3882,0;9.9072,-5.466,0;4.781,-1.3369,0;4.7889,1.2861,0;6.2951,.9679,0;7.2951,.9642,0;6.7969,1.466,0;6.7895,-.534,0;12.1678,-5.0391,0;8.7946,.8246,0;

Duplicates CHEMBL110367_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110367_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110367_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110367_s0.sdf

Formula	C₃₀H₂₃NO₄
MW	461.52
InChIKey	OYHQQAYTUQYLLR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	6.9508
PSA	77.84
MR	136.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.48126
PM7_Total_Energy_ev	-5360.73491
PM7_Electronic_Energy_ev	-51987.50056
PM7_Dipole_Debye	4.81503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	407.99
PM7_COSMO_Volue_cubic_ang	554.32
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.028908060777749
OPENEYE_Name	2-[2-[hydroxy-[(1~{R})-1-(2-phenanthryl)ethyl]carbamoyl]phenyl]benzoic acid
SMILES	c1ccc2c(c1)ccc3c2ccc(c3)C(C)N(C(=O)c4ccccc4c5ccccc5C(=O)O)O
Canonical_SMILES	C[C@@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)c1ccc2c(c1)ccc1c2cccc1
InChI	1/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H23NO4/c1-19(21-16-17-24-22(18-21)15-14-20-8-2-3-9-23(20)24)31(35)29(32)27-12-6-4-10-25(27)26-11-5-7-13-28(26)30(33)34/h2-19,35H,1H3,(H,33,34)/t19-/m1/s1
AuxInfo	1/1/N:29,1,2,3,4,5,6,7,8,12,13,14,15,9,10,16,11,17,30,18,26,19,20,21,22,23,24,25,27,28,31,32,33,34,35/E:(33,34)/F:29,1,2,3,4,5,6,7,8,12,13,14,15,9,10,16,11,17,30,18,26,19,20,21,22,23,24,25,27,28,31,32,34,33,35/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;d9;;s3;s4;s5;s6;d11;;d7s9;s10s17;d8s18;s11d19s20;d12;d13s22;d14s22;d15s23;s16d17;s24;s25;;s26s29;s27s30;d27;d28;s28;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s34;s35;/rC:;.4981,-.8737,0;12.0485,-.9195,0;8.1606,-4.1582,0;11.5543,-.0502,0;8.6549,-5.0276,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;11.5478,-1.7852,0;8.6613,-3.2926,0;10.5491,-.0464,0;9.6601,-5.0313,0;4.5328,-.9029,0;4.5383,.8534,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;10.5426,-1.7814,0;9.6665,-3.2963,0;10.0382,-.9121,0;10.171,-4.1657,0;5.0414,-.0275,0;8.2882,-.9056,0;11.171,-4.1694,0;6.7951,.966,0;6.7914,-.034,0;7.7914,-.0377,0;7.785,-1.7697,0;11.6742,-3.3052,0;11.6678,-5.0373,0;8.2946,.8265,0;-.5,.0035,0;.2453,-1.3051,0;12.5485,-.9214,0;7.6606,-4.1564,0;11.8065,.3816,0;8.4026,-5.4593,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;3.2694,-1.3293,0;11.7969,-2.2187,0;8.4123,-2.859,0;10.302,.3882,0;9.9072,-5.466,0;4.781,-1.3369,0;4.7889,1.2861,0;6.2951,.9679,0;7.2951,.9642,0;6.7969,1.466,0;6.7895,-.534,0;12.1678,-5.0391,0;8.7946,.8246,0;
Duplicates	CHEMBL110367_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110367_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110367_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110367_s0.sdf