CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101016_s0 (1072)

Formula C₃₀H₄₅ClNO₄P

MW 550.12

InChIKey BZACSDGWJPJFEX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.38

logP 9.8401

PSA 74.44

MR 157.695

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.18062

PM7_Total_Energy_ev -6106.41303

PM7_Electronic_Energy_ev -64693.53812

PM7_Dipole_Debye 5.18923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 546

PM7_COSMO_Volue_cubic_ang 712.64

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.2106233850129198

OPENEYE_Name ~{N}-[(4-chloro-2,6-diisopropyl-phenoxy)-methoxy-phosphoryl]-2-(2,4,6-triisopropylphenyl)acetamide

SMILES c1c(cc(c(c1C(C)C)CC(=O)NP(=O)(Oc2c(cc(cc2C(C)C)Cl)C(C)C)OC)C(C)C)C(C)C

Canonical_SMILES CO[P@](=O)(Oc1c(cc(cc1C(C)C)Cl)C(C)C)NC(=O)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI 1/C30H45ClNO4P/c1-17(2)22-12-24(18(3)4)28(25(13-22)19(5)6)16-29(33)32-37(34,35-11)36-30-26(20(7)8)14-23(31)15-27(30)21(9)10/h12-15,17-21H,16H2,1-11H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C30H45ClNO4P/c1-17(2)22-12-24(18(3)4)28(25(13-22)19(5)6)16-29(33)32-37(34,35-11)36-30-26(20(7)8)14-23(31)15-27(30)21(9)10/h12-15,17-21H,16H2,1-11H3,(H,32,33,34)/t37-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,25,26,27,28,29,30,5,12,6,7,8,9,10,13,11,37,31,32,33,35,34,36/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)(20,21)(24,25)(26,27)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3;s4;d6s7;s8d9;s3d4;;;;;;;;;;;;;s10s13;s5s14s15;s6s16s17;s7s18s19;s8s20s21;s9s22s23;s13;d13;;s11;s24;s31d33s34s35;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;4.2436,7.8936,0;2.7411,8.7611,0;;-.8675,1.5027,0;.8675,1.5027,0;3.7411,7.023,0;2.2385,7.8905,0;0,2.0104,0;2.741,7.0259,0;3.7462,8.767,0;0,4.0104,0;1,-1,0;-1,-1,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;5.4806,6.005,0;3.7471,5.0075,0;1.237,8.8891,0;.2385,7.8876,0;-1.134,5.5104,0;0,3.0104,0;0,-1,0;-2.3856,2.3732,0;2.3856,2.3732,0;4.6139,5.5062,0;1.2385,7.8891,0;.866,4.5104,0;-.866,4.5104,0;.866,6.5104,0;1.866,5.5104,0;-.134,5.5104,0;.866,5.5104,0;4.2462,9.633,0;-1.3001,.2469,0;1.3001,.2469,0;4.7436,7.8921,0;2.4898,9.1933,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;5.2312,6.4383,0;5.73,5.5716,0;5.914,6.2543,0;3.9965,4.5741,0;3.4977,5.4409,0;3.3137,4.7581,0;1.737,8.8898,0;.737,8.8884,0;1.2363,9.3891,0;.2378,8.3876,0;.2392,7.3876,0;-.2615,7.8869,0;-1.134,5.0104,0;-1.134,6.0104,0;-1.634,5.5104,0;.5,3.0104,0;-.5,3.0104,0;0,-1.5,0;-2.1369,2.807,0;2.1369,2.807,0;4.8632,5.0729,0;1.2392,7.3891,0;1.299,4.2604,0;

Duplicates CHEMBL101016_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101016_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101016_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101016_s0.sdf

Formula	C₃₀H₄₅ClNO₄P
MW	550.12
InChIKey	BZACSDGWJPJFEX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.38
logP	9.8401
PSA	74.44
MR	157.695
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.18062
PM7_Total_Energy_ev	-6106.41303
PM7_Electronic_Energy_ev	-64693.53812
PM7_Dipole_Debye	5.18923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	546
PM7_COSMO_Volue_cubic_ang	712.64
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.2106233850129198
OPENEYE_Name	~{N}-[(4-chloro-2,6-diisopropyl-phenoxy)-methoxy-phosphoryl]-2-(2,4,6-triisopropylphenyl)acetamide
SMILES	c1c(cc(c(c1C(C)C)CC(=O)NP(=O)(Oc2c(cc(cc2C(C)C)Cl)C(C)C)OC)C(C)C)C(C)C
Canonical_SMILES	CO[P@](=O)(Oc1c(cc(cc1C(C)C)Cl)C(C)C)NC(=O)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI	1/C30H45ClNO4P/c1-17(2)22-12-24(18(3)4)28(25(13-22)19(5)6)16-29(33)32-37(34,35-11)36-30-26(20(7)8)14-23(31)15-27(30)21(9)10/h12-15,17-21H,16H2,1-11H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C30H45ClNO4P/c1-17(2)22-12-24(18(3)4)28(25(13-22)19(5)6)16-29(33)32-37(34,35-11)36-30-26(20(7)8)14-23(31)15-27(30)21(9)10/h12-15,17-21H,16H2,1-11H3,(H,32,33,34)/t37-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,25,26,27,28,29,30,5,12,6,7,8,9,10,13,11,37,31,32,33,35,34,36/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)(20,21)(24,25)(26,27)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3;s4;d6s7;s8d9;s3d4;;;;;;;;;;;;;s10s13;s5s14s15;s6s16s17;s7s18s19;s8s20s21;s9s22s23;s13;d13;;s11;s24;s31d33s34s35;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;4.2436,7.8936,0;2.7411,8.7611,0;;-.8675,1.5027,0;.8675,1.5027,0;3.7411,7.023,0;2.2385,7.8905,0;0,2.0104,0;2.741,7.0259,0;3.7462,8.767,0;0,4.0104,0;1,-1,0;-1,-1,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;5.4806,6.005,0;3.7471,5.0075,0;1.237,8.8891,0;.2385,7.8876,0;-1.134,5.5104,0;0,3.0104,0;0,-1,0;-2.3856,2.3732,0;2.3856,2.3732,0;4.6139,5.5062,0;1.2385,7.8891,0;.866,4.5104,0;-.866,4.5104,0;.866,6.5104,0;1.866,5.5104,0;-.134,5.5104,0;.866,5.5104,0;4.2462,9.633,0;-1.3001,.2469,0;1.3001,.2469,0;4.7436,7.8921,0;2.4898,9.1933,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;5.2312,6.4383,0;5.73,5.5716,0;5.914,6.2543,0;3.9965,4.5741,0;3.4977,5.4409,0;3.3137,4.7581,0;1.737,8.8898,0;.737,8.8884,0;1.2363,9.3891,0;.2378,8.3876,0;.2392,7.3876,0;-.2615,7.8869,0;-1.134,5.0104,0;-1.134,6.0104,0;-1.634,5.5104,0;.5,3.0104,0;-.5,3.0104,0;0,-1.5,0;-2.1369,2.807,0;2.1369,2.807,0;4.8632,5.0729,0;1.2392,7.3891,0;1.299,4.2604,0;
Duplicates	CHEMBL101016_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101016_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101016_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101016_s0.sdf