CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191235_s0_p0 (2533532)

Formula C₃₂H₂₉BrN₂O₄

MW 585.5

InChIKey VGSCATXEZZHUBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.6551

PSA 71.89

MR 159.519

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.12347

PM7_Total_Energy_ev -6097.3406

PM7_Electronic_Energy_ev -62153.27535

PM7_Dipole_Debye 1.01506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 495.57

PM7_COSMO_Volue_cubic_ang 647.45

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.5868042464408445

OPENEYE_Name [(9~{R})-8-(4-bromophenyl)-5-hydroxy-1-(4-morpholino-2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES c1cc-2c(c(c1)c3cc(ccn3)N4CCOCC4)CC(c5c2c(ccc5c6ccc(cc6)Br)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(ccc2O)c1ccc(cc1)Br)c1nccc(c1)N1CCOCC1

InChI 1/C32H29BrN2O4/c1-20(36)39-19-22-17-28-26(29-18-24(11-12-34-29)35-13-15-38-16-14-35)3-2-4-27(28)32-30(37)10-9-25(31(22)32)21-5-7-23(33)8-6-21/h2-12,18,22,37H,13-17,19H2,1H3

InChI_3D 1S/C32H29BrN2O4/c1-20(36)39-19-22-17-28-26(29-18-24(11-12-34-29)35-13-15-38-16-14-35)3-2-4-27(28)32-30(37)10-9-25(31(22)32)21-5-7-23(33)8-6-21/h2-12,18,22,37H,13-17,19H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:31,1,3,2,5,6,8,9,4,7,10,12,26,27,28,29,25,11,32,24,13,30,22,20,15,16,14,18,23,21,19,17,39,33,34,35,37,36,38/E:(5,6)(7,8)(13,14)(15,16)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;;;d10;s5d6;s2;s4s13;d3;s14;d14s16;d15s17;s10d11;s7d17;s8d9;s11s16;;s18;;;s26;s27;s19s25;s24;s30;s12d23;s20s26s27;d24;s28s29;s21;s24s32;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s37;/rC:3.4747,1.9955,0;3.4784,3.0032,0;2.603,1.4938,0;2.6102,6.5353,0;.0008,6.0214,0;.8642,7.5263,0;3.4877,6.0302,0;-.8711,6.5216,0;-.0077,8.0266,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.864,6.5263,0;2.6083,3.5017,0;1.7314,6.0287,0;1.735,2.0001,0;2.6149,4.5141,0;1.7365,3.0002,0;1.7375,5.0192,0;;3.4862,5.0186,0;-.8798,7.5267,0;.8675,1.5027,0;-2.493,4.8011,0;.8614,3.5071,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;.8583,4.5156,0;-3.4777,4.6265,0;-.8649,4.2102,0;0,2.0104,0;0,-1,0;-2.1519,5.7411,0;0,-3.0104,0;4.3521,4.5185,0;-1.8495,4.0356,0;-1.7472,8.0244,0;3.9071,1.7444,0;3.9114,3.2531,0;2.6016,.9938,0;2.6101,7.0353,0;.0028,5.5214,0;1.2969,7.7769,0;3.9207,6.2802,0;-1.3027,6.2692,0;-.0076,8.5266,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.6904,3.0373,0;.3689,3.5932,0;1.0376,-1.0273,0;1.36,-1.5838,0;-1.36,-1.5838,0;-1.0376,-1.0273,0;1.3597,-2.4149,0;1.0404,-2.9719,0;-1.0404,-2.9719,0;-1.3597,-2.4149,0;.6879,4.9857,0;-3.5649,5.1188,0;-3.3904,4.1342,0;-3.97,4.5392,0;-.9522,4.7025,0;-.7776,3.7178,0;4.7852,4.7685,0;

Duplicates CHEMBL5191235_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p0.sdf

Formula	C₃₂H₂₉BrN₂O₄
MW	585.5
InChIKey	VGSCATXEZZHUBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.6551
PSA	71.89
MR	159.519
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.12347
PM7_Total_Energy_ev	-6097.3406
PM7_Electronic_Energy_ev	-62153.27535
PM7_Dipole_Debye	1.01506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	495.57
PM7_COSMO_Volue_cubic_ang	647.45
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.5868042464408445
OPENEYE_Name	[(9~{R})-8-(4-bromophenyl)-5-hydroxy-1-(4-morpholino-2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3cc(ccn3)N4CCOCC4)CC(c5c2c(ccc5c6ccc(cc6)Br)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(ccc2O)c1ccc(cc1)Br)c1nccc(c1)N1CCOCC1
InChI	1/C32H29BrN2O4/c1-20(36)39-19-22-17-28-26(29-18-24(11-12-34-29)35-13-15-38-16-14-35)3-2-4-27(28)32-30(37)10-9-25(31(22)32)21-5-7-23(33)8-6-21/h2-12,18,22,37H,13-17,19H2,1H3
InChI_3D	1S/C32H29BrN2O4/c1-20(36)39-19-22-17-28-26(29-18-24(11-12-34-29)35-13-15-38-16-14-35)3-2-4-27(28)32-30(37)10-9-25(31(22)32)21-5-7-23(33)8-6-21/h2-12,18,22,37H,13-17,19H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:31,1,3,2,5,6,8,9,4,7,10,12,26,27,28,29,25,11,32,24,13,30,22,20,15,16,14,18,23,21,19,17,39,33,34,35,37,36,38/E:(5,6)(7,8)(13,14)(15,16)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;;;d10;s5d6;s2;s4s13;d3;s14;d14s16;d15s17;s10d11;s7d17;s8d9;s11s16;;s18;;;s26;s27;s19s25;s24;s30;s12d23;s20s26s27;d24;s28s29;s21;s24s32;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s37;/rC:3.4747,1.9955,0;3.4784,3.0032,0;2.603,1.4938,0;2.6102,6.5353,0;.0008,6.0214,0;.8642,7.5263,0;3.4877,6.0302,0;-.8711,6.5216,0;-.0077,8.0266,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.864,6.5263,0;2.6083,3.5017,0;1.7314,6.0287,0;1.735,2.0001,0;2.6149,4.5141,0;1.7365,3.0002,0;1.7375,5.0192,0;;3.4862,5.0186,0;-.8798,7.5267,0;.8675,1.5027,0;-2.493,4.8011,0;.8614,3.5071,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;.8583,4.5156,0;-3.4777,4.6265,0;-.8649,4.2102,0;0,2.0104,0;0,-1,0;-2.1519,5.7411,0;0,-3.0104,0;4.3521,4.5185,0;-1.8495,4.0356,0;-1.7472,8.0244,0;3.9071,1.7444,0;3.9114,3.2531,0;2.6016,.9938,0;2.6101,7.0353,0;.0028,5.5214,0;1.2969,7.7769,0;3.9207,6.2802,0;-1.3027,6.2692,0;-.0076,8.5266,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.6904,3.0373,0;.3689,3.5932,0;1.0376,-1.0273,0;1.36,-1.5838,0;-1.36,-1.5838,0;-1.0376,-1.0273,0;1.3597,-2.4149,0;1.0404,-2.9719,0;-1.0404,-2.9719,0;-1.3597,-2.4149,0;.6879,4.9857,0;-3.5649,5.1188,0;-3.3904,4.1342,0;-3.97,4.5392,0;-.9522,4.7025,0;-.7776,3.7178,0;4.7852,4.7685,0;
Duplicates	CHEMBL5191235_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p0.sdf