CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15137_s0 (12262)

Formula C₂₈H₃₂ClO₅P

MW 514.98

InChIKey LGGPZDRLTDGYSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.87

logP 8.0842

PSA 74.8

MR 141.559

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.08511

PM7_Total_Energy_ev -5792.19117

PM7_Electronic_Energy_ev -52548.53846

PM7_Dipole_Debye 1.99731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 512.67

PM7_COSMO_Volue_cubic_ang 620.85

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.488167864845435

OPENEYE_Name 4-[[4-[[(2~{R},4~{S})-4-(3-chlorophenyl)-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl]methoxy]-2,6-dimethyl-phenyl]methyl]-2-isopropyl-phenol

SMILES c1cc(cc(c1)Cl)C2CCOP(=O)(O2)COc3cc(c(c(c3)C)Cc4ccc(c(c4)C(C)C)O)C

Canonical_SMILES Clc1cccc(c1)[C@@H]1CCO[P@@](=O)(O1)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O

InChI 1/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3

InChI_3D 1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1

AuxInfo 1/0/N:24,25,22,23,1,2,5,3,4,19,20,8,9,7,26,6,27,28,13,14,11,10,18,17,12,15,16,21,35,32,29,33,30,31,34/E:(1,2)(3,4)(12,13)(19,20)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;s2d6;s3d7;s7;d8;s9;s13d14;s4d12;s8d9;d5s6;;s19;s10s19;s13;s14;;;s11s15;;s12s24s25;;s20;s21;s16;s17s27;s27d29s30s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:3.1402,-1.8568,0;2.4947,-1.0929,0;7.9658,5.376,0;8.9564,5.5468,0;2.7969,-2.8015,0;1.1662,-2.209,0;8.2605,3.6662,0;4.3184,2.9868,0;4.0238,4.6966,0;1.5095,-1.2642,0;7.6229,4.4366,0;9.2511,3.837,0;5.309,3.1575,0;5.0143,4.8673,0;5.652,4.0969,0;9.6041,4.7781,0;3.6708,3.7555,0;1.8081,-2.9824,0;;0,1.0051,0;.8674,-.4976,0;5.95,2.39,0;5.3613,5.8052,0;11.1372,3.1263,0;9.5964,1.8512,0;6.6374,4.2668,0;2.3397,2.6472,0;10.3668,2.4888,0;2.7193,.8296,0;.8674,1.5126,0;1.7348,0,0;10.5896,4.948,0;2.6853,3.5856,0;1.7348,1.0051,0;1.4666,-3.9223,0;3.6324,-1.769,0;2.6655,-.623,0;7.6454,5.7598,0;9.1279,6.0165,0;3.1196,-3.1834,0;.6736,-2.2946,0;8.087,3.1973,0;4.147,2.5171,0;3.705,5.0818,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;5.5662,2.0695,0;6.3338,2.7104,0;6.2705,2.0062,0;4.8924,5.9787,0;5.8303,5.6317,0;5.5348,6.2741,0;10.8185,3.5115,0;11.456,2.7411,0;11.5224,3.4451,0;9.9152,1.466,0;9.2777,2.2364,0;9.2112,1.5324,0;6.7224,3.7741,0;6.5525,4.7595,0;1.8705,2.8201,0;2.8089,2.4744,0;10.6856,2.1036,0;10.7624,5.4171,0;

Duplicates DB15137_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15137_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15137_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15137_s0.sdf

Formula	C₂₈H₃₂ClO₅P
MW	514.98
InChIKey	LGGPZDRLTDGYSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.87
logP	8.0842
PSA	74.8
MR	141.559
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.08511
PM7_Total_Energy_ev	-5792.19117
PM7_Electronic_Energy_ev	-52548.53846
PM7_Dipole_Debye	1.99731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	512.67
PM7_COSMO_Volue_cubic_ang	620.85
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.488167864845435
OPENEYE_Name	4-[[4-[[(2~{R},4~{S})-4-(3-chlorophenyl)-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl]methoxy]-2,6-dimethyl-phenyl]methyl]-2-isopropyl-phenol
SMILES	c1cc(cc(c1)Cl)C2CCOP(=O)(O2)COc3cc(c(c(c3)C)Cc4ccc(c(c4)C(C)C)O)C
Canonical_SMILES	Clc1cccc(c1)[C@@H]1CCO[P@@](=O)(O1)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
InChI	1/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3
InChI_3D	1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1
AuxInfo	1/0/N:24,25,22,23,1,2,5,3,4,19,20,8,9,7,26,6,27,28,13,14,11,10,18,17,12,15,16,21,35,32,29,33,30,31,34/E:(1,2)(3,4)(12,13)(19,20)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;s2d6;s3d7;s7;d8;s9;s13d14;s4d12;s8d9;d5s6;;s19;s10s19;s13;s14;;;s11s15;;s12s24s25;;s20;s21;s16;s17s27;s27d29s30s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:3.1402,-1.8568,0;2.4947,-1.0929,0;7.9658,5.376,0;8.9564,5.5468,0;2.7969,-2.8015,0;1.1662,-2.209,0;8.2605,3.6662,0;4.3184,2.9868,0;4.0238,4.6966,0;1.5095,-1.2642,0;7.6229,4.4366,0;9.2511,3.837,0;5.309,3.1575,0;5.0143,4.8673,0;5.652,4.0969,0;9.6041,4.7781,0;3.6708,3.7555,0;1.8081,-2.9824,0;;0,1.0051,0;.8674,-.4976,0;5.95,2.39,0;5.3613,5.8052,0;11.1372,3.1263,0;9.5964,1.8512,0;6.6374,4.2668,0;2.3397,2.6472,0;10.3668,2.4888,0;2.7193,.8296,0;.8674,1.5126,0;1.7348,0,0;10.5896,4.948,0;2.6853,3.5856,0;1.7348,1.0051,0;1.4666,-3.9223,0;3.6324,-1.769,0;2.6655,-.623,0;7.6454,5.7598,0;9.1279,6.0165,0;3.1196,-3.1834,0;.6736,-2.2946,0;8.087,3.1973,0;4.147,2.5171,0;3.705,5.0818,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;5.5662,2.0695,0;6.3338,2.7104,0;6.2705,2.0062,0;4.8924,5.9787,0;5.8303,5.6317,0;5.5348,6.2741,0;10.8185,3.5115,0;11.456,2.7411,0;11.5224,3.4451,0;9.9152,1.466,0;9.2777,2.2364,0;9.2112,1.5324,0;6.7224,3.7741,0;6.5525,4.7595,0;1.8705,2.8201,0;2.8089,2.4744,0;10.6856,2.1036,0;10.7624,5.4171,0;
Duplicates	DB15137_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15137_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15137_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15137_s0.sdf