CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101870 (2011)

Formula C₁₈H₁₉NO₂

MW 281.35

InChIKey ARNDMJXDENKTCS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 5

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 3.24

logP 4.1583

PSA 50.19

MR 84.6218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.24301

PM7_Total_Energy_ev -3243.98578

PM7_Electronic_Energy_ev -23319.15722

PM7_Dipole_Debye 1.83447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 319.62

PM7_COSMO_Volue_cubic_ang 366.88

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.4106932055366364

OPENEYE_Name (~{Z})-7-phenyl-7-(2-pyridyl)hept-6-enoic acid

SMILES c1ccc(cc1)C(=CCCCCC(=O)O)c2ccccn2

Canonical_SMILES OC(=O)CCCC/C=C(c1ccccn1)/c1ccccc1

InChI 1/C18H19NO2/c20-18(21)13-6-2-5-11-16(15-9-3-1-4-10-15)17-12-7-8-14-19-17/h1,3-4,7-12,14H,2,5-6,13H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H19NO2/c20-18(21)13-6-2-5-11-16(15-9-3-1-4-10-15)17-12-7-8-14-19-17/h1,3-4,7-12,14H,2,5-6,13H2,(H,20,21)/b16-11-

AuxInfo 1/1/N:1,17,2,3,15,18,4,5,6,7,12,8,16,9,10,13,11,14,19,20,21/E:(3,4)(9,10)(20,21)/F:1,17,2,3,15,18,4,5,6,7,12,8,16,9,10,13,11,14,19,21,20/E:(3,4)(9,10)/rA:40nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s10s11w12;;s12;s14;s15;s16s17;d9s11;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:4.986,.1103,0;4.12,-.3896,0;4.9919,1.1104,0;;-.8675,.4975,0;3.2509,.1155,0;4.1228,1.6155,0;.8675,.4975,0;-.8675,1.5027,0;3.248,1.1207,0;.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-2.5848,5.5129,0;.8734,3.5027,0;-1.7202,5.0104,0;.0089,4.0052,0;-.8557,4.5078,0;0,2.0104,0;-2.5818,6.5129,0;-3.4523,5.0155,0;5.4183,-.1409,0;4.1192,-.8896,0;5.426,1.3584,0;0,-.5,0;-1.3001,.2469,0;2.8179,-.1345,0;4.1258,2.1155,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;.6221,3.0704,0;1.1247,3.935,0;-1.469,5.4426,0;-1.9715,4.5781,0;-.2424,3.573,0;.2601,4.4375,0;-.6044,4.9401,0;-1.107,4.0755,0;-3.8846,5.2667,0;

Duplicates CHEMBL101870

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101870.sdf

Formula	C₁₈H₁₉NO₂
MW	281.35
InChIKey	ARNDMJXDENKTCS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	5
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	3.24
logP	4.1583
PSA	50.19
MR	84.6218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.24301
PM7_Total_Energy_ev	-3243.98578
PM7_Electronic_Energy_ev	-23319.15722
PM7_Dipole_Debye	1.83447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	319.62
PM7_COSMO_Volue_cubic_ang	366.88
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.4106932055366364
OPENEYE_Name	(~{Z})-7-phenyl-7-(2-pyridyl)hept-6-enoic acid
SMILES	c1ccc(cc1)C(=CCCCCC(=O)O)c2ccccn2
Canonical_SMILES	OC(=O)CCCC/C=C(c1ccccn1)/c1ccccc1
InChI	1/C18H19NO2/c20-18(21)13-6-2-5-11-16(15-9-3-1-4-10-15)17-12-7-8-14-19-17/h1,3-4,7-12,14H,2,5-6,13H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H19NO2/c20-18(21)13-6-2-5-11-16(15-9-3-1-4-10-15)17-12-7-8-14-19-17/h1,3-4,7-12,14H,2,5-6,13H2,(H,20,21)/b16-11-
AuxInfo	1/1/N:1,17,2,3,15,18,4,5,6,7,12,8,16,9,10,13,11,14,19,20,21/E:(3,4)(9,10)(20,21)/F:1,17,2,3,15,18,4,5,6,7,12,8,16,9,10,13,11,14,19,21,20/E:(3,4)(9,10)/rA:40nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s10s11w12;;s12;s14;s15;s16s17;d9s11;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:4.986,.1103,0;4.12,-.3896,0;4.9919,1.1104,0;;-.8675,.4975,0;3.2509,.1155,0;4.1228,1.6155,0;.8675,.4975,0;-.8675,1.5027,0;3.248,1.1207,0;.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-2.5848,5.5129,0;.8734,3.5027,0;-1.7202,5.0104,0;.0089,4.0052,0;-.8557,4.5078,0;0,2.0104,0;-2.5818,6.5129,0;-3.4523,5.0155,0;5.4183,-.1409,0;4.1192,-.8896,0;5.426,1.3584,0;0,-.5,0;-1.3001,.2469,0;2.8179,-.1345,0;4.1258,2.1155,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;.6221,3.0704,0;1.1247,3.935,0;-1.469,5.4426,0;-1.9715,4.5781,0;-.2424,3.573,0;.2601,4.4375,0;-.6044,4.9401,0;-1.107,4.0755,0;-3.8846,5.2667,0;
Duplicates	CHEMBL101870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101870.sdf