CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187316 (101746)

Formula C₁₇H₁₉O₃P

MW 302.31

InChIKey KIGXMYYGQYMICF-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.2554

PSA 64.18

MR 86.6223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.17068

PM7_Total_Energy_ev -3406.84245

PM7_Electronic_Energy_ev -23007.0275

PM7_Dipole_Debye 3.90582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 331.02

PM7_COSMO_Volue_cubic_ang 369.84

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.6194258808202107

OPENEYE_Name 5-diphenylphosphorylpentanoic acid

SMILES c1ccc(cc1)P(=O)(c2ccccc2)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCP(=O)(c1ccccc1)c1ccccc1

InChI 1/C17H19O3P/c18-17(19)13-7-8-14-21(20,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H19O3P/c18-17(19)13-7-8-14-21(20,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,15,16,7,8,9,10,14,17,11,12,13,18,20,19,21/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(18,19)/F:1,2,3,4,5,6,15,16,7,8,9,10,14,17,11,12,13,20,18,19,21/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/rA:40nCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s14;s15;s16;d13;;s13;s11s12s17d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-5,3.7604,0;-4,3.7604,0;-3,3.7604,0;-2,3.7604,0;-1,3.7604,0;-5.5,4.6264,0;1,3.7604,0;-5.5,2.8944,0;0,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-4,4.2604,0;-4,3.2604,0;-3,4.2604,0;-3,3.2604,0;-2,4.2604,0;-2,3.2604,0;-1,4.2604,0;-1,3.2604,0;-6,2.8944,0;

Duplicates ChEBI187316

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187316.sdf

Formula	C₁₇H₁₉O₃P
MW	302.31
InChIKey	KIGXMYYGQYMICF-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.2554
PSA	64.18
MR	86.6223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.17068
PM7_Total_Energy_ev	-3406.84245
PM7_Electronic_Energy_ev	-23007.0275
PM7_Dipole_Debye	3.90582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	331.02
PM7_COSMO_Volue_cubic_ang	369.84
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.6194258808202107
OPENEYE_Name	5-diphenylphosphorylpentanoic acid
SMILES	c1ccc(cc1)P(=O)(c2ccccc2)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCP(=O)(c1ccccc1)c1ccccc1
InChI	1/C17H19O3P/c18-17(19)13-7-8-14-21(20,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H19O3P/c18-17(19)13-7-8-14-21(20,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,15,16,7,8,9,10,14,17,11,12,13,18,20,19,21/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(18,19)/F:1,2,3,4,5,6,15,16,7,8,9,10,14,17,11,12,13,20,18,19,21/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/rA:40nCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s14;s15;s16;d13;;s13;s11s12s17d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-5,3.7604,0;-4,3.7604,0;-3,3.7604,0;-2,3.7604,0;-1,3.7604,0;-5.5,4.6264,0;1,3.7604,0;-5.5,2.8944,0;0,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-4,4.2604,0;-4,3.2604,0;-3,4.2604,0;-3,3.2604,0;-2,4.2604,0;-2,3.2604,0;-1,4.2604,0;-1,3.2604,0;-6,2.8944,0;
Duplicates	ChEBI187316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187316.sdf