CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100996_s0 (1052)

Formula C₃₁H₄₈NO₃P

MW 513.7

InChIKey KMWGEPFAEYOCPZ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.07

logP 9.3929

PSA 65.21

MR 155.966

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.06602

PM7_Total_Energy_ev -5706.6972

PM7_Electronic_Energy_ev -61950.34756

PM7_Dipole_Debye 4.74857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 531

PM7_COSMO_Volue_cubic_ang 709.32

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.188000114311843

OPENEYE_Name ~{N}-[(2,6-diisopropylphenyl)methyl-methoxy-phosphoryl]-2-(2,4,6-triisopropylphenyl)acetamide

SMILES c1cc(c(c(c1)C(C)C)CP(=O)(NC(=O)Cc2c(cc(cc2C(C)C)C(C)C)C(C)C)OC)C(C)C

Canonical_SMILES CO[P@](=O)(Cc1c(cccc1C(C)C)C(C)C)NC(=O)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI 1/C31H48NO3P/c1-19(2)24-15-27(22(7)8)29(28(16-24)23(9)10)17-31(33)32-36(34,35-11)18-30-25(20(3)4)13-12-14-26(30)21(5)6/h12-16,19-23H,17-18H2,1-11H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C31H48NO3P/c1-19(2)24-15-27(22(7)8)29(28(16-24)23(9)10)17-31(33)32-36(34,35-11)18-30-25(20(3)4)13-12-14-26(30)21(5)6/h12-16,19-23H,17-18H2,1-11H3,(H,32,33,34)/t36-/m1/s1

AuxInfo 1/1/N:18,19,14,15,16,17,20,21,22,23,24,1,2,3,4,5,25,26,29,27,28,30,31,8,6,7,9,10,11,12,13,32,33,34,35,36/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(20,21)(22,23)(25,26)(27,28)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4s5;s4;d5;d9s10;d6s7;;;;;;;;;;;;;s11s13;s12;s6s14s15;s7s16s17;s8s18s19;s9s20s21;s10s22s23;s13;d13;;s24;s26s32d34s35;s1;s2;s3;s4;s5;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;s26;s27;s28;s29;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.7629,4.7589,0;-5.7629,6.4939,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2604,5.6264,0;-4.7577,4.7589,0;-4.7577,6.4939,0;-4.25,5.6264,0;0,2.0104,0;-1.5,5.6264,0;-2.2324,1.1326,0;-1.2376,2.8676,0;2.8831,1.5057,0;3.2531,2.8707,0;-8.0104,4.6264,0;-8.0104,6.6264,0;-4.7547,2.7434,0;-3.0197,3.7382,0;-5.1278,7.8589,0;-3.7628,8.2289,0;2,4.7604,0;-2.5,5.6264,0;0,3.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-8.0104,5.6264,0;-3.8872,3.2408,0;-4.2603,7.3614,0;-1,4.7604,0;-1,6.4925,0;0,5.7604,0;1,4.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0135,4.3263,0;-6.0135,6.9266,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-1.6713,3.1164,0;-.8038,2.6189,0;-.9888,3.3014,0;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;-8.5104,4.6264,0;-7.5104,4.6264,0;-8.0104,4.1264,0;-8.5104,6.6264,0;-7.5104,6.6264,0;-8.0104,7.1264,0;-4.506,2.3096,0;-5.0034,3.1771,0;-5.1884,2.4946,0;-2.771,3.3045,0;-3.2684,4.172,0;-2.5859,3.987,0;-4.879,8.2926,0;-5.3765,7.4251,0;-5.5615,8.1076,0;-4.1966,8.4776,0;-3.3291,7.9802,0;-3.5141,8.6627,0;2,5.2604,0;2,4.2604,0;2.5,4.7604,0;-2.5,6.1264,0;-2.5,5.1264,0;-.5,3.7604,0;.5,3.7604,0;-2.1687,2.2489,0;2.1369,2.807,0;-8.5104,5.6264,0;-3.6385,2.8071,0;-3.8265,7.1127,0;-1.25,4.3274,0;

Duplicates CHEMBL100996_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100996_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100996_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100996_s0.sdf

Formula	C₃₁H₄₈NO₃P
MW	513.7
InChIKey	KMWGEPFAEYOCPZ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.07
logP	9.3929
PSA	65.21
MR	155.966
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.06602
PM7_Total_Energy_ev	-5706.6972
PM7_Electronic_Energy_ev	-61950.34756
PM7_Dipole_Debye	4.74857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	531
PM7_COSMO_Volue_cubic_ang	709.32
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.188000114311843
OPENEYE_Name	~{N}-[(2,6-diisopropylphenyl)methyl-methoxy-phosphoryl]-2-(2,4,6-triisopropylphenyl)acetamide
SMILES	c1cc(c(c(c1)C(C)C)CP(=O)(NC(=O)Cc2c(cc(cc2C(C)C)C(C)C)C(C)C)OC)C(C)C
Canonical_SMILES	CO[P@](=O)(Cc1c(cccc1C(C)C)C(C)C)NC(=O)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI	1/C31H48NO3P/c1-19(2)24-15-27(22(7)8)29(28(16-24)23(9)10)17-31(33)32-36(34,35-11)18-30-25(20(3)4)13-12-14-26(30)21(5)6/h12-16,19-23H,17-18H2,1-11H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C31H48NO3P/c1-19(2)24-15-27(22(7)8)29(28(16-24)23(9)10)17-31(33)32-36(34,35-11)18-30-25(20(3)4)13-12-14-26(30)21(5)6/h12-16,19-23H,17-18H2,1-11H3,(H,32,33,34)/t36-/m1/s1
AuxInfo	1/1/N:18,19,14,15,16,17,20,21,22,23,24,1,2,3,4,5,25,26,29,27,28,30,31,8,6,7,9,10,11,12,13,32,33,34,35,36/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(20,21)(22,23)(25,26)(27,28)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4s5;s4;d5;d9s10;d6s7;;;;;;;;;;;;;s11s13;s12;s6s14s15;s7s16s17;s8s18s19;s9s20s21;s10s22s23;s13;d13;;s24;s26s32d34s35;s1;s2;s3;s4;s5;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;s26;s27;s28;s29;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.7629,4.7589,0;-5.7629,6.4939,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2604,5.6264,0;-4.7577,4.7589,0;-4.7577,6.4939,0;-4.25,5.6264,0;0,2.0104,0;-1.5,5.6264,0;-2.2324,1.1326,0;-1.2376,2.8676,0;2.8831,1.5057,0;3.2531,2.8707,0;-8.0104,4.6264,0;-8.0104,6.6264,0;-4.7547,2.7434,0;-3.0197,3.7382,0;-5.1278,7.8589,0;-3.7628,8.2289,0;2,4.7604,0;-2.5,5.6264,0;0,3.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-8.0104,5.6264,0;-3.8872,3.2408,0;-4.2603,7.3614,0;-1,4.7604,0;-1,6.4925,0;0,5.7604,0;1,4.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0135,4.3263,0;-6.0135,6.9266,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-1.6713,3.1164,0;-.8038,2.6189,0;-.9888,3.3014,0;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;-8.5104,4.6264,0;-7.5104,4.6264,0;-8.0104,4.1264,0;-8.5104,6.6264,0;-7.5104,6.6264,0;-8.0104,7.1264,0;-4.506,2.3096,0;-5.0034,3.1771,0;-5.1884,2.4946,0;-2.771,3.3045,0;-3.2684,4.172,0;-2.5859,3.987,0;-4.879,8.2926,0;-5.3765,7.4251,0;-5.5615,8.1076,0;-4.1966,8.4776,0;-3.3291,7.9802,0;-3.5141,8.6627,0;2,5.2604,0;2,4.2604,0;2.5,4.7604,0;-2.5,6.1264,0;-2.5,5.1264,0;-.5,3.7604,0;.5,3.7604,0;-2.1687,2.2489,0;2.1369,2.807,0;-8.5104,5.6264,0;-3.6385,2.8071,0;-3.8265,7.1127,0;-1.25,4.3274,0;
Duplicates	CHEMBL100996_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100996_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100996_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100996_s0.sdf