CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6592_p0 (2920)

Formula C₁₈H₂₉NO₄

MW 323.43

InChIKey ZHMNKOPAHVBXQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.2523

PSA 70

MR 90.6796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.28288

PM7_Total_Energy_ev -3970.8026

PM7_Electronic_Energy_ev -35885.96883

PM7_Dipole_Debye 2.15093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev 1.294

PM7_COSMO_Area_square_ang 303.03

PM7_COSMO_Volue_cubic_ang 394.38

PM7_Electron_Affinity_ev -1.294

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -3.5605

PM7_Electronigativity_ev 3.5605

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 1.305712251519209

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{R},14~{R},15~{S})-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl] acetate

SMILES C(=O)(C)OC1CC2C(C(CC34C1CCCN3CCCC42O)C)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCCN4CCC[C@]23O)C

InChI 1/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3

InChI_3D 1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1

AuxInfo 1/0/N:18,17,2,3,4,5,8,9,6,7,12,1,10,11,13,14,15,16,19,20,21,22,23/rA:52cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;s3;s4;s6;s7;s6s10;s11s12;s7s10;s5s11s15;s1;s12;s8s9s15;d1;s14;s16;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s21;s22;/rC:;-4.5744,1.4936,0;-7.5744,3.2257,0;-4.0744,2.3596,0;-7.0744,4.0917,0;-2.0764,1.8508,0;-5.0744,2.3596,0;-5.5744,1.4936,0;-7.0744,2.3596,0;-4.5744,3.2257,0;-2.8424,2.4936,0;-4.2084,2.8596,0;-2.25,.866,0;-3.3424,3.3596,0;-5.5744,3.2257,0;-6.0744,4.0917,0;-.5,-.866,0;-5.0834,4.3752,0;-6.0744,2.3596,0;1,0,0;-2.4764,3.8596,0;-5.1994,5.6072,0;-.5,.866,0;-4.1046,1.3226,0;-4.6613,1.0012,0;-7.9575,2.9043,0;-7.9575,3.5471,0;-3.6914,2.681,0;-3.6914,2.0383,0;-7.5443,4.2627,0;-6.9876,4.5841,0;-1.8264,2.2838,0;-1.6065,1.6798,0;-5.5075,2.1096,0;-4.8244,1.9266,0;-5.4876,1.0012,0;-6.0443,1.3226,0;-6.9876,1.8672,0;-7.5443,2.1886,0;-4.8244,2.7927,0;-2.4594,2.815,0;-3.9584,2.4266,0;-2.1632,.3736,0;-3.5924,3.7927,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5164,4.1252,0;-4.6504,4.6252,0;-5.3334,4.8082,0;-2.4764,4.3596,0;-5.4494,6.0403,0;

Duplicates ChEBI6592_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p0.sdf

Formula	C₁₈H₂₉NO₄
MW	323.43
InChIKey	ZHMNKOPAHVBXQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.2523
PSA	70
MR	90.6796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.28288
PM7_Total_Energy_ev	-3970.8026
PM7_Electronic_Energy_ev	-35885.96883
PM7_Dipole_Debye	2.15093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	1.294
PM7_COSMO_Area_square_ang	303.03
PM7_COSMO_Volue_cubic_ang	394.38
PM7_Electron_Affinity_ev	-1.294
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-3.5605
PM7_Electronigativity_ev	3.5605
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	1.305712251519209
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{R},14~{R},15~{S})-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl] acetate
SMILES	C(=O)(C)OC1CC2C(C(CC34C1CCCN3CCCC42O)C)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCCN4CCC[C@]23O)C
InChI	1/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3
InChI_3D	1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1
AuxInfo	1/0/N:18,17,2,3,4,5,8,9,6,7,12,1,10,11,13,14,15,16,19,20,21,22,23/rA:52cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;s3;s4;s6;s7;s6s10;s11s12;s7s10;s5s11s15;s1;s12;s8s9s15;d1;s14;s16;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s21;s22;/rC:;-4.5744,1.4936,0;-7.5744,3.2257,0;-4.0744,2.3596,0;-7.0744,4.0917,0;-2.0764,1.8508,0;-5.0744,2.3596,0;-5.5744,1.4936,0;-7.0744,2.3596,0;-4.5744,3.2257,0;-2.8424,2.4936,0;-4.2084,2.8596,0;-2.25,.866,0;-3.3424,3.3596,0;-5.5744,3.2257,0;-6.0744,4.0917,0;-.5,-.866,0;-5.0834,4.3752,0;-6.0744,2.3596,0;1,0,0;-2.4764,3.8596,0;-5.1994,5.6072,0;-.5,.866,0;-4.1046,1.3226,0;-4.6613,1.0012,0;-7.9575,2.9043,0;-7.9575,3.5471,0;-3.6914,2.681,0;-3.6914,2.0383,0;-7.5443,4.2627,0;-6.9876,4.5841,0;-1.8264,2.2838,0;-1.6065,1.6798,0;-5.5075,2.1096,0;-4.8244,1.9266,0;-5.4876,1.0012,0;-6.0443,1.3226,0;-6.9876,1.8672,0;-7.5443,2.1886,0;-4.8244,2.7927,0;-2.4594,2.815,0;-3.9584,2.4266,0;-2.1632,.3736,0;-3.5924,3.7927,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5164,4.1252,0;-4.6504,4.6252,0;-5.3334,4.8082,0;-2.4764,4.3596,0;-5.4494,6.0403,0;
Duplicates	ChEBI6592_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p0.sdf