CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194887_s0_p7_t0 (2537538)

Formula C₂₃H₂₀BrN₂O₄

MW 468.33

InChIKey VOWZRRTXLHYEEN-FDIZDJOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.12948

PSA 88.35

MR 117.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.83635

PM7_Total_Energy_ev -4860.54873

PM7_Electronic_Energy_ev -41994.06891

PM7_Dipole_Debye 15.47163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.276

PM7_LUMO_Energy_ev -5.016

PM7_COSMO_Area_square_ang 405.29

PM7_COSMO_Volue_cubic_ang 486.7

PM7_Electron_Affinity_ev 5.016

PM7_Ionization_Energy_ev 11.276

PM7_Energy_Gap_ev 6.26

PM7_Global_Hardness_ev 3.13

PM7_Global_Softness_ev 0.3194888178913738

PM7_Chemical_Potential_ev -8.146

PM7_Electronigativity_ev 8.146

PM7_Back_Donation_Energy_ev -0.7825

PM7_Electrophilicity_ev 10.600210223642172

OPENEYE_Name [(4~{R})-4-(2-bromo-3,4,5-trimethoxy-phenyl)-3-cyano-4~{H}-benzo[h]chromen-2-yl]ammonium

SMILES C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4Br)OC)OC)OC)[NH3+]

Canonical_SMILES COc1cc(c(c(c1OC)OC)Br)[C@@H]1c2ccc3c(c2OC(=C1C#N)[NH3+])cccc3

InChI 1/C23H19BrN2O4/c1-27-17-10-15(19(24)22(29-3)21(17)28-2)18-14-9-8-12-6-4-5-7-13(12)20(14)30-23(26)16(18)11-25/h4-10,18H,26H2,1-3H3/p+1/fC23H20BrN2O4/h26H/q+1

InChI_3D 1S/C23H19BrN2O4/c1-27-17-10-15(19(24)22(29-3)21(17)28-2)18-14-9-8-12-6-4-5-7-13(12)20(14)30-23(26)16(18)11-25/h4-10,18H,26H2,1-3H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:21,22,23,2,3,4,5,6,7,8,1,9,10,11,12,18,14,20,17,13,15,16,19,30,24,25,27,28,29,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d4s6;d5s9;s7;d8;s10d11;s8;d14;s15;s12d16;s1;d18;s11s12s18;;;;t1;s19;s13s19;s14s21;s15s22;s16s23;s17;s2;s3;s4;s5;s6;s7;s8;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:6.7914,-.034,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.9508,.7977,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.8913,1.1374,0;8.0731,2.1207,0;7.3066,2.771,0;6.3582,2.4379,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;9.5954,.8274,0;9.1955,3.4399,0;6.7278,4.4035,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6539,.4905,0;9.0151,2.4563,0;7.4884,3.7543,0;5.5957,3.0848,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;6.862,.3056,0;4.4516,1.3458,0;9.4269,1.2982,0;9.7639,.3567,0;10.0662,.9959,0;8.7037,3.5301,0;9.6873,3.3497,0;9.2857,3.9317,0;6.4032,4.0231,0;7.0523,4.7838,0;6.3474,4.7281,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;

Duplicates CHEMBL5194887_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194887_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194887_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194887_s0_p7_t0.sdf

Formula	C₂₃H₂₀BrN₂O₄
MW	468.33
InChIKey	VOWZRRTXLHYEEN-FDIZDJOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.12948
PSA	88.35
MR	117.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.83635
PM7_Total_Energy_ev	-4860.54873
PM7_Electronic_Energy_ev	-41994.06891
PM7_Dipole_Debye	15.47163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.276
PM7_LUMO_Energy_ev	-5.016
PM7_COSMO_Area_square_ang	405.29
PM7_COSMO_Volue_cubic_ang	486.7
PM7_Electron_Affinity_ev	5.016
PM7_Ionization_Energy_ev	11.276
PM7_Energy_Gap_ev	6.26
PM7_Global_Hardness_ev	3.13
PM7_Global_Softness_ev	0.3194888178913738
PM7_Chemical_Potential_ev	-8.146
PM7_Electronigativity_ev	8.146
PM7_Back_Donation_Energy_ev	-0.7825
PM7_Electrophilicity_ev	10.600210223642172
OPENEYE_Name	[(4~{R})-4-(2-bromo-3,4,5-trimethoxy-phenyl)-3-cyano-4~{H}-benzo[h]chromen-2-yl]ammonium
SMILES	C(#N)C1=C(Oc2c3ccccc3ccc2C1c4cc(c(c(c4Br)OC)OC)OC)[NH3+]
Canonical_SMILES	COc1cc(c(c(c1OC)OC)Br)[C@@H]1c2ccc3c(c2OC(=C1C#N)[NH3+])cccc3
InChI	1/C23H19BrN2O4/c1-27-17-10-15(19(24)22(29-3)21(17)28-2)18-14-9-8-12-6-4-5-7-13(12)20(14)30-23(26)16(18)11-25/h4-10,18H,26H2,1-3H3/p+1/fC23H20BrN2O4/h26H/q+1
InChI_3D	1S/C23H19BrN2O4/c1-27-17-10-15(19(24)22(29-3)21(17)28-2)18-14-9-8-12-6-4-5-7-13(12)20(14)30-23(26)16(18)11-25/h4-10,18H,26H2,1-3H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:21,22,23,2,3,4,5,6,7,8,1,9,10,11,12,18,14,20,17,13,15,16,19,30,24,25,27,28,29,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d4s6;d5s9;s7;d8;s10d11;s8;d14;s15;s12d16;s1;d18;s11s12s18;;;;t1;s19;s13s19;s14s21;s15s22;s16s23;s17;s2;s3;s4;s5;s6;s7;s8;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:6.7914,-.034,0;;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;6.9508,.7977,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;6.1842,1.4479,0;3.0202,-.024,0;7.8913,1.1374,0;8.0731,2.1207,0;7.3066,2.771,0;6.3582,2.4379,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;9.5954,.8274,0;9.1955,3.4399,0;6.7278,4.4035,0;7.7914,-.0377,0;5.0292,-1.771,0;3.5212,-.8973,0;8.6539,.4905,0;9.0151,2.4563,0;7.4884,3.7543,0;5.5957,3.0848,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;6.862,.3056,0;4.4516,1.3458,0;9.4269,1.2982,0;9.7639,.3567,0;10.0662,.9959,0;8.7037,3.5301,0;9.6873,3.3497,0;9.2857,3.9317,0;6.4032,4.0231,0;7.0523,4.7838,0;6.3474,4.7281,0;5.4633,-1.5228,0;4.5952,-2.0192,0;5.2774,-2.205,0;
Duplicates	CHEMBL5194887_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194887_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194887_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194887_s0_p7_t0.sdf