CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195241_p7 (2537934)

Formula C₂₇H₂₉BrNO₄

MW 511.43

InChIKey RWKDELNCCMATRB-OLRRIYINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 5.9581

PSA 41.36

MR 138.091

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.80175

PM7_Total_Energy_ev -5289.51827

PM7_Electronic_Energy_ev -49563.1531

PM7_Dipole_Debye 26.14171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.96

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 463.23

PM7_COSMO_Volue_cubic_ang 558.36

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 10.96

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -7.314

PM7_Electronigativity_ev 7.314

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 7.336066374108612

OPENEYE_Name (6~{S},6~{a}~{S})-2-[(4-bromophenyl)methoxy]-1,9,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium

SMILES c1cc(ccc1COc2cc3c4c(c2OC)-c5cc(c(cc5CC4[NH+](CC3)C)OC)OC)Br

Canonical_SMILES COc1c(OCc2ccc(cc2)Br)cc2c3c1c1cc(OC)c(cc1C[C@@H]3[N@H+](CC2)C)OC

InChI 1/C27H28BrNO4/c1-29-10-9-17-12-24(33-15-16-5-7-19(28)8-6-16)27(32-4)26-20-14-23(31-3)22(30-2)13-18(20)11-21(29)25(17)26/h5-8,12-14,21H,9-11,15H2,1-4H3/p+1/fC27H29BrNO4/h29H/q+1

InChI_3D 1S/C27H28BrNO4/c1-29-10-9-17-12-24(33-15-16-5-7-19(28)8-6-16)27(32-4)26-20-14-23(31-3)22(30-2)13-18(20)11-21(29)25(17)26/h5-8,12-14,21H,9-11,15H2,1-4H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:23,25,24,26,1,2,3,4,20,21,19,7,6,5,27,13,11,10,18,8,22,15,14,16,12,9,17,33,28,30,29,31,32/E:(5,6)(7,8)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s8;d6s8;d7;d9s11;s1d2;s5;s6d14;s7;s9d16;s3d4;s10;s11;s20;s12s19;;;;;s13;s21s22s23;s14s24;s15s25;s17s26;s16s27;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:6.0574,4.5553,0;5.1777,6.0508,0;6.9238,5.065,0;6.0441,6.5604,0;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;5.1887,5.0508,0;.0014,1.0126,0;;3.473,3.0368,0;2.604,2.5267,0;6.9216,6.0701,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;3.4649,4.0368,0;7.7835,6.5772,0;6.0607,4.0553,0;4.7423,6.2966,0;7.3581,4.8172,0;6.0386,7.0604,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.0733,4.9748,0;4.5803,4.1128,0;4.0595,-.8763,0;

Duplicates CHEMBL5195241_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195241_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195241_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195241_p7.sdf

Formula	C₂₇H₂₉BrNO₄
MW	511.43
InChIKey	RWKDELNCCMATRB-OLRRIYINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	5.9581
PSA	41.36
MR	138.091
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.80175
PM7_Total_Energy_ev	-5289.51827
PM7_Electronic_Energy_ev	-49563.1531
PM7_Dipole_Debye	26.14171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.96
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	463.23
PM7_COSMO_Volue_cubic_ang	558.36
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	10.96
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-7.314
PM7_Electronigativity_ev	7.314
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	7.336066374108612
OPENEYE_Name	(6~{S},6~{a}~{S})-2-[(4-bromophenyl)methoxy]-1,9,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium
SMILES	c1cc(ccc1COc2cc3c4c(c2OC)-c5cc(c(cc5CC4[NH+](CC3)C)OC)OC)Br
Canonical_SMILES	COc1c(OCc2ccc(cc2)Br)cc2c3c1c1cc(OC)c(cc1C[C@@H]3[N@H+](CC2)C)OC
InChI	1/C27H28BrNO4/c1-29-10-9-17-12-24(33-15-16-5-7-19(28)8-6-16)27(32-4)26-20-14-23(31-3)22(30-2)13-18(20)11-21(29)25(17)26/h5-8,12-14,21H,9-11,15H2,1-4H3/p+1/fC27H29BrNO4/h29H/q+1
InChI_3D	1S/C27H28BrNO4/c1-29-10-9-17-12-24(33-15-16-5-7-19(28)8-6-16)27(32-4)26-20-14-23(31-3)22(30-2)13-18(20)11-21(29)25(17)26/h5-8,12-14,21H,9-11,15H2,1-4H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:23,25,24,26,1,2,3,4,20,21,19,7,6,5,27,13,11,10,18,8,22,15,14,16,12,9,17,33,28,30,29,31,32/E:(5,6)(7,8)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s8;d6s8;d7;d9s11;s1d2;s5;s6d14;s7;s9d16;s3d4;s10;s11;s20;s12s19;;;;;s13;s21s22s23;s14s24;s15s25;s17s26;s16s27;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:6.0574,4.5553,0;5.1777,6.0508,0;6.9238,5.065,0;6.0441,6.5604,0;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;5.1887,5.0508,0;.0014,1.0126,0;;3.473,3.0368,0;2.604,2.5267,0;6.9216,6.0701,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;3.4649,4.0368,0;7.7835,6.5772,0;6.0607,4.0553,0;4.7423,6.2966,0;7.3581,4.8172,0;6.0386,7.0604,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.0733,4.9748,0;4.5803,4.1128,0;4.0595,-.8763,0;
Duplicates	CHEMBL5195241_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195241_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195241_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195241_p7.sdf