CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188817 (103101)

Formula C₂₃H₂₀NOP

MW 357.39

InChIKey WABMTHJXFBTUJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 4.2441

PSA 27.75

MR 110.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.56656

PM7_Total_Energy_ev -3750.09667

PM7_Electronic_Energy_ev -30987.99117

PM7_Dipole_Debye 4.54746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 354.97

PM7_COSMO_Volue_cubic_ang 444.4

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 2.426086650394292

OPENEYE_Name [1-(2-methoxyphenyl)pyrrol-2-yl]-diphenyl-phosphane

SMILES c1ccc(cc1)P(c2ccccc2)c3cccn3c4ccccc4OC

Canonical_SMILES COc1ccccc1n1cccc1P(c1ccccc1)c1ccccc1

InChI 1/C23H20NOP/c1-25-22-16-9-8-15-21(22)24-18-10-17-23(24)26(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-18H,1H3

InChI_3D 1S/C23H20NOP/c1-25-22-16-9-8-15-21(22)24-18-10-17-23(24)26(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-18H,1H3

AuxInfo 1/0/N:23,1,2,5,6,7,8,3,4,9,12,13,14,15,10,11,16,17,20,21,18,19,22,24,25,26/E:(2,3)(4,5,6,7)(11,12,13,14)(19,20)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOPHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;;s3;s4;s5;d6;s7;d8;s9;d9;d10;d11s18;d12s13;d14s15;d16;;s17s18s22;s19s23;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;/rC:3.7654,5.1674,0;5.2127,-.5272,0;1.369,4.044,0;.5052,4.5477,0;4.5096,4.4993,0;2.813,4.8624,0;4.2621,-.8377,0;5.4249,.45,0;;1.3705,3.044,0;-.3661,4.0464,0;4.2992,3.5164,0;2.6026,3.8795,0;3.5161,-.164,0;4.6788,1.1237,0;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-.3735,3.0413,0;3.3446,3.2015,0;3.7206,.8201,0;1.3133,.9518,0;-2.1055,3.0437,0;.5008,1.5426,0;-1.2402,2.5425,0;2.9784,1.4902,0;3.87,5.6563,0;5.5838,-.8623,0;1.8024,4.2934,0;.5066,5.0477,0;4.9851,4.6539,0;2.4424,5.1981,0;4.1582,-1.3268,0;5.9008,.6032,0;-.2944,-.4041,0;1.8035,2.794,0;-.798,4.2983,0;4.6713,3.1824,0;2.1264,3.7271,0;3.0408,-.3193,0;4.7849,1.6123,0;1.2949,-.4049,0;-.7821,1.1061,0;-1.8549,3.4764,0;-2.3561,2.6111,0;-2.5382,3.2943,0;

Duplicates ChEBI188817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188817.sdf

Formula	C₂₃H₂₀NOP
MW	357.39
InChIKey	WABMTHJXFBTUJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	4.2441
PSA	27.75
MR	110.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.56656
PM7_Total_Energy_ev	-3750.09667
PM7_Electronic_Energy_ev	-30987.99117
PM7_Dipole_Debye	4.54746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	354.97
PM7_COSMO_Volue_cubic_ang	444.4
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	2.426086650394292
OPENEYE_Name	[1-(2-methoxyphenyl)pyrrol-2-yl]-diphenyl-phosphane
SMILES	c1ccc(cc1)P(c2ccccc2)c3cccn3c4ccccc4OC
Canonical_SMILES	COc1ccccc1n1cccc1P(c1ccccc1)c1ccccc1
InChI	1/C23H20NOP/c1-25-22-16-9-8-15-21(22)24-18-10-17-23(24)26(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-18H,1H3
InChI_3D	1S/C23H20NOP/c1-25-22-16-9-8-15-21(22)24-18-10-17-23(24)26(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-18H,1H3
AuxInfo	1/0/N:23,1,2,5,6,7,8,3,4,9,12,13,14,15,10,11,16,17,20,21,18,19,22,24,25,26/E:(2,3)(4,5,6,7)(11,12,13,14)(19,20)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOPHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;;s3;s4;s5;d6;s7;d8;s9;d9;d10;d11s18;d12s13;d14s15;d16;;s17s18s22;s19s23;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;/rC:3.7654,5.1674,0;5.2127,-.5272,0;1.369,4.044,0;.5052,4.5477,0;4.5096,4.4993,0;2.813,4.8624,0;4.2621,-.8377,0;5.4249,.45,0;;1.3705,3.044,0;-.3661,4.0464,0;4.2992,3.5164,0;2.6026,3.8795,0;3.5161,-.164,0;4.6788,1.1237,0;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-.3735,3.0413,0;3.3446,3.2015,0;3.7206,.8201,0;1.3133,.9518,0;-2.1055,3.0437,0;.5008,1.5426,0;-1.2402,2.5425,0;2.9784,1.4902,0;3.87,5.6563,0;5.5838,-.8623,0;1.8024,4.2934,0;.5066,5.0477,0;4.9851,4.6539,0;2.4424,5.1981,0;4.1582,-1.3268,0;5.9008,.6032,0;-.2944,-.4041,0;1.8035,2.794,0;-.798,4.2983,0;4.6713,3.1824,0;2.1264,3.7271,0;3.0408,-.3193,0;4.7849,1.6123,0;1.2949,-.4049,0;-.7821,1.1061,0;-1.8549,3.4764,0;-2.3561,2.6111,0;-2.5382,3.2943,0;
Duplicates	ChEBI188817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188817.sdf