CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101812 (1947)

Formula C₂₃H₂₉NO₂

MW 351.49

InChIKey XIYFMEOWONPLQF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 5.77

logP 6.1088

PSA 50.19

MR 108.657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.41955

PM7_Total_Energy_ev -3993.77041

PM7_Electronic_Energy_ev -33241.95038

PM7_Dipole_Debye 3.11821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 394.15

PM7_COSMO_Volue_cubic_ang 483.87

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.6632633480419194

OPENEYE_Name (~{E})-12-phenyl-12-(3-pyridyl)dodec-11-enoic acid

SMILES c1ccc(cc1)C(=CCCCCCCCCCC(=O)O)c2cccnc2

Canonical_SMILES OC(=O)CCCCCCCCC/C=C(/c1cccnc1)c1ccccc1

InChI 1/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/b22-16+

AuxInfo 1/1/N:21,23,19,22,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,24,25,26/E:(8,9)(13,14)(25,26)/F:21,23,19,22,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,24,26,25/E:(8,9)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17;s18;s19;s20;s21s22;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.263,10.119,0;3.25,1.119,0;3.2616,9.119,0;3.2514,2.119,0;3.2601,8.119,0;3.2529,3.119,0;3.2587,7.119,0;3.2543,4.119,0;3.2572,6.119,0;3.2558,5.119,0;0,2.0104,0;4.1298,10.6178,0;2.3977,10.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7616,9.1183,0;2.7616,9.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7601,8.1183,0;2.7601,8.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7587,7.1183,0;2.7587,7.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;3.7572,6.1183,0;2.7572,6.1198,0;2.7558,5.1198,0;3.7558,5.1183,0;2.3985,11.1203,0;

Duplicates CHEMBL101812;CHEMBL317605

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101812.sdf

Formula	C₂₃H₂₉NO₂
MW	351.49
InChIKey	XIYFMEOWONPLQF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	5.77
logP	6.1088
PSA	50.19
MR	108.657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.41955
PM7_Total_Energy_ev	-3993.77041
PM7_Electronic_Energy_ev	-33241.95038
PM7_Dipole_Debye	3.11821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	394.15
PM7_COSMO_Volue_cubic_ang	483.87
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.6632633480419194
OPENEYE_Name	(~{E})-12-phenyl-12-(3-pyridyl)dodec-11-enoic acid
SMILES	c1ccc(cc1)C(=CCCCCCCCCCC(=O)O)c2cccnc2
Canonical_SMILES	OC(=O)CCCCCCCCC/C=C(/c1cccnc1)c1ccccc1
InChI	1/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/b22-16+
AuxInfo	1/1/N:21,23,19,22,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,24,25,26/E:(8,9)(13,14)(25,26)/F:21,23,19,22,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,24,26,25/E:(8,9)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17;s18;s19;s20;s21s22;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.263,10.119,0;3.25,1.119,0;3.2616,9.119,0;3.2514,2.119,0;3.2601,8.119,0;3.2529,3.119,0;3.2587,7.119,0;3.2543,4.119,0;3.2572,6.119,0;3.2558,5.119,0;0,2.0104,0;4.1298,10.6178,0;2.3977,10.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7616,9.1183,0;2.7616,9.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7601,8.1183,0;2.7601,8.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7587,7.1183,0;2.7587,7.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;3.7572,6.1183,0;2.7572,6.1198,0;2.7558,5.1198,0;3.7558,5.1183,0;2.3985,11.1203,0;
Duplicates	CHEMBL101812;CHEMBL317605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101812.sdf