CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103232_s0 (3337)

Formula C₂₅H₂₂BrNO

MW 432.36

InChIKey POYMYRFGHYKMSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.95

logP 7.3433

PSA 21.26

MR 123.279

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.26287

PM7_Total_Energy_ev -4070.83227

PM7_Electronic_Energy_ev -36306.8922

PM7_Dipole_Debye 3.66296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.901

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 387.27

PM7_COSMO_Volue_cubic_ang 471.59

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 7.901

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.143

PM7_Electronigativity_ev 4.143

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 2.283721261309207

OPENEYE_Name (5~{S})-5-(4-bromophenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

SMILES c1ccc2c(c1)-c3ccc4c(c3C(O2)c5ccc(cc5)Br)C(=CC(N4)(C)C)C

Canonical_SMILES Brc1ccc(cc1)[C@@H]1Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C

InChI 1/C25H22BrNO/c1-15-14-25(2,3)27-20-13-12-19-18-6-4-5-7-21(18)28-24(23(19)22(15)20)16-8-10-17(26)11-9-16/h4-14,24,27H,1-3H3

InChI_3D 1S/C25H22BrNO/c1-15-14-25(2,3)27-20-13-12-19-18-6-4-5-7-21(18)28-24(23(19)22(15)20)16-8-10-17(26)11-9-16/h4-14,24,27H,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,3,8,5,6,9,10,4,7,19,20,14,18,12,11,16,17,13,15,21,22,28,26,27/E:(2,3)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d5;s6;s4;d3s11;;s5d6;d11s13;s7d13;d8s12;s9d10;;s13d19;s14s15;s19;s20;s22;s22;s16s22;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.0014,1.016,0;;.8755,1.5228,0;2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;5.4522,-2.7409,0;3.8247,-3.342,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;4.8144,-3.5177,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;5.1609,-4.4557,0;-.4317,1.2659,0;-.4332,-.2496,0;.874,2.0228,0;2.182,2.776,0;5.423,-1.4129,0;2.9837,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;5.9453,-2.8239,0;3.504,-3.7256,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0;

Duplicates CHEMBL103232_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103232_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103232_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103232_s0.sdf

Formula	C₂₅H₂₂BrNO
MW	432.36
InChIKey	POYMYRFGHYKMSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.95
logP	7.3433
PSA	21.26
MR	123.279
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.26287
PM7_Total_Energy_ev	-4070.83227
PM7_Electronic_Energy_ev	-36306.8922
PM7_Dipole_Debye	3.66296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.901
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	387.27
PM7_COSMO_Volue_cubic_ang	471.59
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	7.901
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.143
PM7_Electronigativity_ev	4.143
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	2.283721261309207
OPENEYE_Name	(5~{S})-5-(4-bromophenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1ccc2c(c1)-c3ccc4c(c3C(O2)c5ccc(cc5)Br)C(=CC(N4)(C)C)C
Canonical_SMILES	Brc1ccc(cc1)[C@@H]1Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C
InChI	1/C25H22BrNO/c1-15-14-25(2,3)27-20-13-12-19-18-6-4-5-7-21(18)28-24(23(19)22(15)20)16-8-10-17(26)11-9-16/h4-14,24,27H,1-3H3
InChI_3D	1S/C25H22BrNO/c1-15-14-25(2,3)27-20-13-12-19-18-6-4-5-7-21(18)28-24(23(19)22(15)20)16-8-10-17(26)11-9-16/h4-14,24,27H,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,3,8,5,6,9,10,4,7,19,20,14,18,12,11,16,17,13,15,21,22,28,26,27/E:(2,3)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d5;s6;s4;d3s11;;s5d6;d11s13;s7d13;d8s12;s9d10;;s13d19;s14s15;s19;s20;s22;s22;s16s22;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.0014,1.016,0;;.8755,1.5228,0;2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;5.4522,-2.7409,0;3.8247,-3.342,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;4.8144,-3.5177,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;5.1609,-4.4557,0;-.4317,1.2659,0;-.4332,-.2496,0;.874,2.0228,0;2.182,2.776,0;5.423,-1.4129,0;2.9837,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;5.9453,-2.8239,0;3.504,-3.7256,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0;
Duplicates	CHEMBL103232_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103232_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103232_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103232_s0.sdf