CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181802 (97211)

Formula C₁₉H₃₆N₂O₃

MW 340.51

InChIKey HPTJABJPZMULFH-BSJJUNIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.3857

PSA 78.43

MR 99.2972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.14368

PM7_Total_Energy_ev -4080.90398

PM7_Electronic_Energy_ev -30618.45072

PM7_Dipole_Debye 5.36442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 435.02

PM7_COSMO_Volue_cubic_ang 466.47

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 1.7847756257449345

OPENEYE_Name 12-(cyclohexylcarbamoylamino)dodecanoic acid

SMILES C(=O)(CCCCCCCCCCCNC(=O)NC1CCCCC1)O

Canonical_SMILES O=C(NC1CCCCC1)NCCCCCCCCCCCC(=O)O

InChI 1/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)/f/h20-22H

InChI_3D 1S/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)

AuxInfo 1/1/N:14,13,15,12,16,11,17,3,4,5,10,18,6,7,9,19,8,1,2,21,20,22,24,23/E:(9,10)(13,14)(22,23)/F:14,13,15,12,16,11,17,3,4,5,10,18,6,7,9,19,8,1,2,21,20,24,22,23/E:(9,10)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2s8;s2s19;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:2.6504,16.3383,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3102,15.3979,0;1.9701,14.4575,0;1.6299,13.5172,0;1.2897,12.5768,0;.9496,11.6365,0;.6094,10.6961,0;.2692,9.7557,0;-.071,8.8154,0;-.4111,7.875,0;-.7513,6.9346,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;3.6349,16.5139,0;.1971,4.4647,0;2.0061,17.103,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.7804,15.2278,0;1.8401,15.568,0;2.4403,14.2875,0;1.4999,14.6276,0;2.1001,13.3471,0;1.1597,13.6873,0;1.7599,12.4067,0;.8195,12.7469,0;1.4197,11.4664,0;.4794,11.8065,0;1.0796,10.526,0;.1392,10.8662,0;.7394,9.5856,0;-.201,9.9258,0;.3992,8.6453,0;-.5411,8.9854,0;.0591,7.7049,0;-.8813,8.0451,0;-.2811,6.7645,0;-1.2215,7.1047,0;-.6213,5.8242,0;-1.5616,6.1644,0;-1.6197,3.261,0;-1.9239,4.9661,0;2.1762,17.5732,0;

Duplicates ChEBI181802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181802.sdf

Formula	C₁₉H₃₆N₂O₃
MW	340.51
InChIKey	HPTJABJPZMULFH-BSJJUNIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.3857
PSA	78.43
MR	99.2972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.14368
PM7_Total_Energy_ev	-4080.90398
PM7_Electronic_Energy_ev	-30618.45072
PM7_Dipole_Debye	5.36442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	435.02
PM7_COSMO_Volue_cubic_ang	466.47
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	1.7847756257449345
OPENEYE_Name	12-(cyclohexylcarbamoylamino)dodecanoic acid
SMILES	C(=O)(CCCCCCCCCCCNC(=O)NC1CCCCC1)O
Canonical_SMILES	O=C(NC1CCCCC1)NCCCCCCCCCCCC(=O)O
InChI	1/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)/f/h20-22H
InChI_3D	1S/C19H36N2O3/c22-18(23)15-11-6-4-2-1-3-5-7-12-16-20-19(24)21-17-13-9-8-10-14-17/h17H,1-16H2,(H,22,23)(H2,20,21,24)
AuxInfo	1/1/N:14,13,15,12,16,11,17,3,4,5,10,18,6,7,9,19,8,1,2,21,20,22,24,23/E:(9,10)(13,14)(22,23)/F:14,13,15,12,16,11,17,3,4,5,10,18,6,7,9,19,8,1,2,21,20,24,22,23/E:(9,10)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2s8;s2s19;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:2.6504,16.3383,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3102,15.3979,0;1.9701,14.4575,0;1.6299,13.5172,0;1.2897,12.5768,0;.9496,11.6365,0;.6094,10.6961,0;.2692,9.7557,0;-.071,8.8154,0;-.4111,7.875,0;-.7513,6.9346,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;3.6349,16.5139,0;.1971,4.4647,0;2.0061,17.103,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.7804,15.2278,0;1.8401,15.568,0;2.4403,14.2875,0;1.4999,14.6276,0;2.1001,13.3471,0;1.1597,13.6873,0;1.7599,12.4067,0;.8195,12.7469,0;1.4197,11.4664,0;.4794,11.8065,0;1.0796,10.526,0;.1392,10.8662,0;.7394,9.5856,0;-.201,9.9258,0;.3992,8.6453,0;-.5411,8.9854,0;.0591,7.7049,0;-.8813,8.0451,0;-.2811,6.7645,0;-1.2215,7.1047,0;-.6213,5.8242,0;-1.5616,6.1644,0;-1.6197,3.261,0;-1.9239,4.9661,0;2.1762,17.5732,0;
Duplicates	ChEBI181802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181802.sdf