CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6721_p7 (3010)

Formula C₂₀H₃₀NO₃

MW 332.46

InChIKey PONWUQDRLFXKSM-BBVWFUBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.7228

PSA 50.97

MR 97.1705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.29862

PM7_Total_Energy_ev -3927.77496

PM7_Electronic_Energy_ev -36129.1387

PM7_Dipole_Debye 16.68388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.784

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 322.93

PM7_COSMO_Volue_cubic_ang 414.12

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 12.784

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 7.465942388076119

OPENEYE_Name (1~{R},4~{R},6~{R},7~{R},10~{R},11~{S},12~{R},16~{R})-10-[(1~{R})-1-hydroxyethyl]-4-methyl-8-oxa-16-azoniapentacyclo[10.7.0.0^{1,6}.0^{2,16}.0^{7,11}]nonadec-2-en-9-one

SMILES C1=C2C34CCC[NH+]2CCCC3C5C(C(=O)OC5C4CC1C)C(C)O

Canonical_SMILES C[C@@H]1C[C@H]2[C@@H]3OC(=O)[C@H]([C@@H]3[C@@H]3[C@]42C(=C1)[NH+](CCC3)CCC4)[C@H](O)C

InChI 1/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/p+1/fC20H30NO3/h21H/q+1

InChI_3D 1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/p+1/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1

AuxInfo 1/1/N:18,19,4,5,6,7,9,10,8,1,11,20,13,14,2,12,15,16,3,17,21,24,22,23/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s4;s5;s1s8;s3;s6;s8;s12s13;s14s15;s2s7s13s14;s11;;s12s19;s2s9s10;d3;s3s16;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:;-.5,.866,0;2.1484,-2.2335,0;-1.901,-.8907,0;-1.5,2.5981,0;-1,-1.3246,0;-.5,2.5981,0;1.6951,-.6439,0;-2.1235,.0842,0;-2,1.7321,0;1.2747,-1.5512,0;1.1524,-2.3232,0;-.099,-.8907,0;1.1195,.1738,0;.7594,-1.4036,0;1.5125,-.7457,0;0,1.7321,0;1.1265,-3.295,0;1.6839,-5.0213,0;1.4906,-4.0402,0;-1.5,.866,0;2.8064,-2.9866,0;2.3709,-1.2586,0;.5095,-4.2334,0;-.25,-.433,0;-2.0122,-1.3782,0;-2.401,-.8907,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-.6883,-1.7155,0;-1.3117,-1.7155,0;-.5868,3.0905,0;-.0302,2.7691,0;2.0478,-.2894,0;2.1054,-.9296,0;-2.574,-.1327,0;-2.4352,.4751,0;-2.383,1.4107,0;-2.383,2.0534,0;1.758,-1.6794,0;.6747,-2.4705,0;-.4899,-.579,0;1.3296,.6275,0;.3829,-1.7326,0;1.025,-.6344,0;1.6248,-3.3373,0;.6283,-3.2526,0;1.0842,-3.7932,0;1.1933,-5.1179,0;2.1745,-4.9247,0;1.7805,-5.5119,0;1.9812,-3.9435,0;.3479,-4.7066,0;-1.2831,.4155,0;

Duplicates ChEBI6721_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6721_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6721_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6721_p7.sdf

Formula	C₂₀H₃₀NO₃
MW	332.46
InChIKey	PONWUQDRLFXKSM-BBVWFUBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.7228
PSA	50.97
MR	97.1705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.29862
PM7_Total_Energy_ev	-3927.77496
PM7_Electronic_Energy_ev	-36129.1387
PM7_Dipole_Debye	16.68388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.784
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	322.93
PM7_COSMO_Volue_cubic_ang	414.12
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	12.784
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	7.465942388076119
OPENEYE_Name	(1~{R},4~{R},6~{R},7~{R},10~{R},11~{S},12~{R},16~{R})-10-[(1~{R})-1-hydroxyethyl]-4-methyl-8-oxa-16-azoniapentacyclo[10.7.0.0^{1,6}.0^{2,16}.0^{7,11}]nonadec-2-en-9-one
SMILES	C1=C2C34CCC[NH+]2CCCC3C5C(C(=O)OC5C4CC1C)C(C)O
Canonical_SMILES	C[C@@H]1C[C@H]2[C@@H]3OC(=O)[C@H]([C@@H]3[C@@H]3[C@]42C(=C1)[NH+](CCC3)CCC4)[C@H](O)C
InChI	1/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/p+1/fC20H30NO3/h21H/q+1
InChI_3D	1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/p+1/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1
AuxInfo	1/1/N:18,19,4,5,6,7,9,10,8,1,11,20,13,14,2,12,15,16,3,17,21,24,22,23/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s4;s5;s1s8;s3;s6;s8;s12s13;s14s15;s2s7s13s14;s11;;s12s19;s2s9s10;d3;s3s16;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s24;s21;/rC:;-.5,.866,0;2.1484,-2.2335,0;-1.901,-.8907,0;-1.5,2.5981,0;-1,-1.3246,0;-.5,2.5981,0;1.6951,-.6439,0;-2.1235,.0842,0;-2,1.7321,0;1.2747,-1.5512,0;1.1524,-2.3232,0;-.099,-.8907,0;1.1195,.1738,0;.7594,-1.4036,0;1.5125,-.7457,0;0,1.7321,0;1.1265,-3.295,0;1.6839,-5.0213,0;1.4906,-4.0402,0;-1.5,.866,0;2.8064,-2.9866,0;2.3709,-1.2586,0;.5095,-4.2334,0;-.25,-.433,0;-2.0122,-1.3782,0;-2.401,-.8907,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-.6883,-1.7155,0;-1.3117,-1.7155,0;-.5868,3.0905,0;-.0302,2.7691,0;2.0478,-.2894,0;2.1054,-.9296,0;-2.574,-.1327,0;-2.4352,.4751,0;-2.383,1.4107,0;-2.383,2.0534,0;1.758,-1.6794,0;.6747,-2.4705,0;-.4899,-.579,0;1.3296,.6275,0;.3829,-1.7326,0;1.025,-.6344,0;1.6248,-3.3373,0;.6283,-3.2526,0;1.0842,-3.7932,0;1.1933,-5.1179,0;2.1745,-4.9247,0;1.7805,-5.5119,0;1.9812,-3.9435,0;.3479,-4.7066,0;-1.2831,.4155,0;
Duplicates	ChEBI6721_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6721_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6721_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6721_p7.sdf