CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43_p7 (77)

Formula C₁₈H₃₆NO₃

MW 314.49

InChIKey KYBOBXNXZQTAKA-VZISAVBZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.4932

PSA 74.14

MR 96.729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.28519

PM7_Total_Energy_ev -3764.44354

PM7_Electronic_Energy_ev -28516.68104

PM7_Dipole_Debye 24.259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.138

PM7_LUMO_Energy_ev -3.548

PM7_COSMO_Area_square_ang 401.66

PM7_COSMO_Volue_cubic_ang 436.94

PM7_Electron_Affinity_ev 3.548

PM7_Ionization_Energy_ev 11.138

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -7.343

PM7_Electronigativity_ev 7.343

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 7.104038076416337

OPENEYE_Name 12-[(2~{R},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)piperidin-1-ium-2-yl]dodecan-3-one

SMILES C(=O)(CC)CCCCCCCCCC1CCC(C([NH2+]1)CO)O

Canonical_SMILES CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H]([NH2+]1)CO)O

InChI 1/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/fC18H36NO3/h19H/q+1

InChI_3D 1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/t15-,17-,18+/m1/s1

AuxInfo 1/1/N:7,8,18,17,16,15,14,13,12,10,9,3,2,11,5,1,6,4,19,22,20,21/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1s7;s1;s5;s6;s9;s10;s12;s13;s14;s15;s16s17;s5s6;d1;s4;s11;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s19;/rC:-11.4505,-.3848,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7391,1.1447,0;-12.0948,.3799,0;-10.466,-.2093,0;-2.5903,1.1954,0;1.4725,3.1448,0;-9.4816,-.0337,0;-3.5748,1.0198,0;-8.4971,.1419,0;-4.5592,.8443,0;-7.5126,.3175,0;-5.5437,.6687,0;-6.5282,.4931,0;0,2.0104,0;-11.7907,-1.3252,0;2.5912,.7997,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.1215,.8226,0;-12.3567,1.4669,0;-13.0612,1.5271,0;-12.4772,.0578,0;-11.7124,.7021,0;-10.5538,.283,0;-10.3782,-.7015,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.5694,.4586,0;-9.3938,-.5259,0;-3.487,.5276,0;-3.6626,1.5121,0;-8.5849,.6342,0;-8.4093,-.3503,0;-4.4714,.352,0;-4.647,1.3365,0;-7.6004,.8097,0;-7.4248,-.1747,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.616,.9853,0;-6.4404,.0009,0;-.3221,2.3928,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates ChEBI43_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p7.sdf

Formula	C₁₈H₃₆NO₃
MW	314.49
InChIKey	KYBOBXNXZQTAKA-VZISAVBZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.4932
PSA	74.14
MR	96.729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.28519
PM7_Total_Energy_ev	-3764.44354
PM7_Electronic_Energy_ev	-28516.68104
PM7_Dipole_Debye	24.259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.138
PM7_LUMO_Energy_ev	-3.548
PM7_COSMO_Area_square_ang	401.66
PM7_COSMO_Volue_cubic_ang	436.94
PM7_Electron_Affinity_ev	3.548
PM7_Ionization_Energy_ev	11.138
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-7.343
PM7_Electronigativity_ev	7.343
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	7.104038076416337
OPENEYE_Name	12-[(2~{R},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)piperidin-1-ium-2-yl]dodecan-3-one
SMILES	C(=O)(CC)CCCCCCCCCC1CCC(C([NH2+]1)CO)O
Canonical_SMILES	CCC(=O)CCCCCCCCC[C@@H]1CC[C@@H]([C@H]([NH2+]1)CO)O
InChI	1/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/fC18H36NO3/h19H/q+1
InChI_3D	1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/t15-,17-,18+/m1/s1
AuxInfo	1/1/N:7,8,18,17,16,15,14,13,12,10,9,3,2,11,5,1,6,4,19,22,20,21/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1s7;s1;s5;s6;s9;s10;s12;s13;s14;s15;s16s17;s5s6;d1;s4;s11;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s19;/rC:-11.4505,-.3848,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7391,1.1447,0;-12.0948,.3799,0;-10.466,-.2093,0;-2.5903,1.1954,0;1.4725,3.1448,0;-9.4816,-.0337,0;-3.5748,1.0198,0;-8.4971,.1419,0;-4.5592,.8443,0;-7.5126,.3175,0;-5.5437,.6687,0;-6.5282,.4931,0;0,2.0104,0;-11.7907,-1.3252,0;2.5912,.7997,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.1215,.8226,0;-12.3567,1.4669,0;-13.0612,1.5271,0;-12.4772,.0578,0;-11.7124,.7021,0;-10.5538,.283,0;-10.3782,-.7015,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.5694,.4586,0;-9.3938,-.5259,0;-3.487,.5276,0;-3.6626,1.5121,0;-8.5849,.6342,0;-8.4093,-.3503,0;-4.4714,.352,0;-4.647,1.3365,0;-7.6004,.8097,0;-7.4248,-.1747,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.616,.9853,0;-6.4404,.0009,0;-.3221,2.3928,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	ChEBI43_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI43_p7.sdf