CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191007 (2533276)

Formula C₂₇H₃₂ClNO₃

MW 454.01

InChIKey WQRSQCIJKHVMOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.47

logP 6.8904

PSA 48.42

MR 127.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.4117

PM7_Total_Energy_ev -5087.80355

PM7_Electronic_Energy_ev -47918.34722

PM7_Dipole_Debye 2.71244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 439.6

PM7_COSMO_Volue_cubic_ang 547.81

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.161347966366836

OPENEYE_Name [(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl] 2-chloropyridine-3-carboxylate

SMILES c1cc(c(nc1)Cl)C(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C

Canonical_SMILES O=C(c1cccnc1Cl)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C27H32ClNO3/c1-25(2)11-6-12-26(3)21(25)10-13-27(4)22(26)16-17-15-18(8-9-20(17)32-27)31-24(30)19-7-5-14-29-23(19)28/h5,7-9,14-15,21-22H,6,10-13,16H2,1-4H3

InChI_3D 1S/C27H32ClNO3/c1-25(2)11-6-12-26(3)21(25)10-13-27(4)22(26)16-17-15-18(8-9-20(17)32-27)31-24(30)19-7-5-14-29-23(19)28/h5,7-9,14-15,21-22H,6,10-13,16H2,1-4H3/t21-,22+,26-,27+/m0/s1

AuxInfo 1/0/N:25,26,24,27,1,14,2,4,3,15,17,16,18,6,5,13,8,10,7,9,20,19,11,12,22,21,23,32,28,29,31,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d8;s4d5;d7;s7;s8;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;d6s11;d12;s9s23;s10s12;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.8675,.4975,0;;4.3289,-1.5183,0;3.4604,-1.0151,0;4.3378,.4995,0;-.8675,1.5027,0;.8675,.4975,0;5.2062,-.014,0;5.1975,-1.0227,0;3.4648,-.0063,0;.8675,1.5027,0;1.7328,-.0038,0;6.0795,.4858,0;8.7152,1.9756,0;8.6795,-1.0511,0;7.8282,1.4802,0;9.587,1.4581,0;7.8027,-1.5436,0;6.9496,-.029,0;8.6926,-.0485,0;7.8209,.4691,0;9.5719,.445,0;6.9404,-1.0353,0;8.6918,.9606,0;11.2994,.7248,0;9.9016,-.4991,0;6.079,-.5275,0;0,2.0104,0;1.7313,-1.0038,0;6.062,-1.5319,0;2.5995,.495,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;4.3272,-2.0183,0;3.0266,-1.2638,0;4.34,.9995,0;-1.3012,1.7514,0;5.7605,.8708,0;6.4042,.8661,0;8.3991,2.3629,0;9.0415,2.3545,0;9.173,-.9705,0;8.8447,-1.523,0;7.335,1.3981,0;7.6629,1.952,0;9.7641,1.9257,0;10.0781,1.3644,0;8.1199,-1.9301,0;7.4775,-1.9234,0;7.3809,-.2819,0;8.2565,-.293,0;8.446,1.3961,0;8.9375,.5252,0;9.1272,1.2064,0;11.2194,1.2184,0;11.3793,.2312,0;11.793,.8047,0;10.3737,-.3342,0;9.4296,-.664,0;10.0665,-.9711,0;5.8251,-.9582,0;5.6482,-.2736,0;6.3329,-.0968,0;

Duplicates CHEMBL5191007

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191007.sdf

Formula	C₂₇H₃₂ClNO₃
MW	454.01
InChIKey	WQRSQCIJKHVMOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.47
logP	6.8904
PSA	48.42
MR	127.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.4117
PM7_Total_Energy_ev	-5087.80355
PM7_Electronic_Energy_ev	-47918.34722
PM7_Dipole_Debye	2.71244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	439.6
PM7_COSMO_Volue_cubic_ang	547.81
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.161347966366836
OPENEYE_Name	[(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl] 2-chloropyridine-3-carboxylate
SMILES	c1cc(c(nc1)Cl)C(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C
Canonical_SMILES	O=C(c1cccnc1Cl)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C27H32ClNO3/c1-25(2)11-6-12-26(3)21(25)10-13-27(4)22(26)16-17-15-18(8-9-20(17)32-27)31-24(30)19-7-5-14-29-23(19)28/h5,7-9,14-15,21-22H,6,10-13,16H2,1-4H3
InChI_3D	1S/C27H32ClNO3/c1-25(2)11-6-12-26(3)21(25)10-13-27(4)22(26)16-17-15-18(8-9-20(17)32-27)31-24(30)19-7-5-14-29-23(19)28/h5,7-9,14-15,21-22H,6,10-13,16H2,1-4H3/t21-,22+,26-,27+/m0/s1
AuxInfo	1/0/N:25,26,24,27,1,14,2,4,3,15,17,16,18,6,5,13,8,10,7,9,20,19,11,12,22,21,23,32,28,29,31,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d8;s4d5;d7;s7;s8;;;s14;s14;s15;s13;s15;s16s19s20;s17s20;s18s19;s21;s22;s22;s23;d6s11;d12;s9s23;s10s12;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.8675,.4975,0;;4.3289,-1.5183,0;3.4604,-1.0151,0;4.3378,.4995,0;-.8675,1.5027,0;.8675,.4975,0;5.2062,-.014,0;5.1975,-1.0227,0;3.4648,-.0063,0;.8675,1.5027,0;1.7328,-.0038,0;6.0795,.4858,0;8.7152,1.9756,0;8.6795,-1.0511,0;7.8282,1.4802,0;9.587,1.4581,0;7.8027,-1.5436,0;6.9496,-.029,0;8.6926,-.0485,0;7.8209,.4691,0;9.5719,.445,0;6.9404,-1.0353,0;8.6918,.9606,0;11.2994,.7248,0;9.9016,-.4991,0;6.079,-.5275,0;0,2.0104,0;1.7313,-1.0038,0;6.062,-1.5319,0;2.5995,.495,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;4.3272,-2.0183,0;3.0266,-1.2638,0;4.34,.9995,0;-1.3012,1.7514,0;5.7605,.8708,0;6.4042,.8661,0;8.3991,2.3629,0;9.0415,2.3545,0;9.173,-.9705,0;8.8447,-1.523,0;7.335,1.3981,0;7.6629,1.952,0;9.7641,1.9257,0;10.0781,1.3644,0;8.1199,-1.9301,0;7.4775,-1.9234,0;7.3809,-.2819,0;8.2565,-.293,0;8.446,1.3961,0;8.9375,.5252,0;9.1272,1.2064,0;11.2194,1.2184,0;11.3793,.2312,0;11.793,.8047,0;10.3737,-.3342,0;9.4296,-.664,0;10.0665,-.9711,0;5.8251,-.9582,0;5.6482,-.2736,0;6.3329,-.0968,0;
Duplicates	CHEMBL5191007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191007.sdf