CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191235_s0_p7 (2533533)

Formula C₃₂H₃₀BrN₂O₄

MW 586.5

InChIKey VGSCATXEZZHUBR-NDTRFZPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 6.0742

PSA 73.14

MR 160.414

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.53958

PM7_Total_Energy_ev -6104.96645

PM7_Electronic_Energy_ev -62039.82322

PM7_Dipole_Debye 15.06593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.143

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 509.81

PM7_COSMO_Volue_cubic_ang 650.6

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 11.143

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -7.6635

PM7_Electronigativity_ev 7.6635

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 8.439320627963788

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

SMILES c1cc-2c(c(c1)c3cc(cc[nH+]3)N4CCOCC4)CC(c5c2c(ccc5c6ccc(cc6)Br)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(c3c1c(ccc3O)c1ccc(cc1)Br)cccc2c1[nH+]ccc(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/p+1/fC32H30BrN2O4/h34H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.1254,2.3685,0;4.129,3.3763,0;3.2537,1.8669,0;3.2609,6.9084,0;.6514,6.3945,0;1.5148,7.8994,0;4.1383,6.4033,0;-.2205,6.8947,0;.6429,8.3996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5146,6.8994,0;3.2589,3.8748,0;2.382,6.4017,0;2.3856,2.3732,0;3.2655,4.8872,0;2.3871,3.3732,0;2.3882,5.3923,0;;4.1368,5.3917,0;-.2292,7.8998,0;.8675,1.5027,0;-1.8424,5.1741,0;1.512,3.8802,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;1.5089,4.8887,0;-2.827,4.9996,0;-.2143,4.5832,0;0,2.0104,0;0,-1,0;-1.5012,6.1141,0;0,-3.0104,0;5.0027,4.8916,0;-1.1989,4.4087,0;-1.0966,8.3975,0;4.5577,2.1174,0;4.562,3.6262,0;3.2522,1.3669,0;3.2607,7.4084,0;.6535,5.8945,0;1.9475,8.15,0;4.5713,6.6533,0;-.6521,6.6423,0;.643,8.8996,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.341,3.4104,0;1.0195,3.9663,0;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;1.3385,5.3588,0;-2.9143,5.4919,0;-2.7398,4.5073,0;-3.3194,4.9123,0;-.3015,5.0756,0;-.127,4.0909,0;5.4358,5.1416,0;0,2.5104,0;

Duplicates CHEMBL5191235_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p7.sdf

Formula	C₃₂H₃₀BrN₂O₄
MW	586.5
InChIKey	VGSCATXEZZHUBR-NDTRFZPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	6.0742
PSA	73.14
MR	160.414
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.53958
PM7_Total_Energy_ev	-6104.96645
PM7_Electronic_Energy_ev	-62039.82322
PM7_Dipole_Debye	15.06593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.143
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	509.81
PM7_COSMO_Volue_cubic_ang	650.6
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	11.143
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-7.6635
PM7_Electronigativity_ev	7.6635
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	8.439320627963788
OPENEYE_Name	[(9~{R})-8-(4-bromophenyl)-5-hydroxy-1-(4-morpholinopyridin-1-ium-2-yl)-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3cc(cc[nH+]3)N4CCOCC4)CC(c5c2c(ccc5c6ccc(cc6)Br)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(c3c1c(ccc3O)c1ccc(cc1)Br)cccc2c1[nH+]ccc(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/p+1/fC32H30BrN2O4/h34H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.1254,2.3685,0;4.129,3.3763,0;3.2537,1.8669,0;3.2609,6.9084,0;.6514,6.3945,0;1.5148,7.8994,0;4.1383,6.4033,0;-.2205,6.8947,0;.6429,8.3996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5146,6.8994,0;3.2589,3.8748,0;2.382,6.4017,0;2.3856,2.3732,0;3.2655,4.8872,0;2.3871,3.3732,0;2.3882,5.3923,0;;4.1368,5.3917,0;-.2292,7.8998,0;.8675,1.5027,0;-1.8424,5.1741,0;1.512,3.8802,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;1.5089,4.8887,0;-2.827,4.9996,0;-.2143,4.5832,0;0,2.0104,0;0,-1,0;-1.5012,6.1141,0;0,-3.0104,0;5.0027,4.8916,0;-1.1989,4.4087,0;-1.0966,8.3975,0;4.5577,2.1174,0;4.562,3.6262,0;3.2522,1.3669,0;3.2607,7.4084,0;.6535,5.8945,0;1.9475,8.15,0;4.5713,6.6533,0;-.6521,6.6423,0;.643,8.8996,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.341,3.4104,0;1.0195,3.9663,0;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;1.3385,5.3588,0;-2.9143,5.4919,0;-2.7398,4.5073,0;-3.3194,4.9123,0;-.3015,5.0756,0;-.127,4.0909,0;5.4358,5.1416,0;0,2.5104,0;
Duplicates	CHEMBL5191235_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191235_s0_p7.sdf