CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36324_p7 (11790)

Formula C₁₉H₃₂NO₂

MW 306.47

InChIKey HJCSQOSWSRPBOU-QAXQZIQFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.4673

PSA 46.07

MR 92.2832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.19477

PM7_Total_Energy_ev -3537.04498

PM7_Electronic_Energy_ev -32228.93928

PM7_Dipole_Debye 19.80531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.23

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 308.48

PM7_COSMO_Volue_cubic_ang 393.63

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 12.23

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -7.9555

PM7_Electronigativity_ev 7.9555

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 7.403202743010879

OPENEYE_Name (1~{R},2~{S},3~{S},6~{R},8~{S},10~{S},11~{S},14~{R},16~{S})-2,6-dimethyl-19-oxa-17-azoniapentacyclo[14.2.1.0^{2,14}.0^{3,11}.0^{6,10}]nonadecan-8-ol

SMILES C1CC2C(CCC3(C2CC(C3)O)C)C4(C1CC5[NH2+]CC4O5)C

Canonical_SMILES O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@@H]1C[NH2+][C@H](C2)O1

InChI 1/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/p+1/fC19H32NO2/h20H/q+1

InChI_3D 1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/p+1/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,6,5,7,8,9,14,10,11,12,13,15,16,17,20,22,21/F:m/rA:54cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s6;s2;s3s10;s5s10;s8;s5s7;s6;s4s7s12;s9s11s13;s16;s17;s8s15;s13s15;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s22;s20;/rC:;-.5,.866,0;1.5,2.5981,0;1,3.4641,0;-1.4781,2.806,0;1.5,-.866,0;-.6691,4.2072,0;4.3794,-1.5501,0;1,0,0;0,1.7321,0;1,1.7321,0;-.5,2.5981,0;5.3191,-1.8921,0;-1.5827,3.8005,0;2.5,-.866,0;0,3.4641,0;1.5,.866,0;.7118,5.0628,0;2,0,0;3.4397,-1.208,0;6.3191,-1.8921,0;-3.2944,3.4367,0;.0868,-.4924,0;-.4698,-.171,0;-.883,.5446,0;-.883,1.1874,0;1.883,2.9195,0;1.883,2.2767,0;.9132,3.9565,0;1.4698,3.6351,0;-1.5304,2.3087,0;-1.9781,2.806,0;1.5868,-1.3584,0;1.0302,-1.037,0;-.9191,4.6403,0;-.2646,4.5011,0;4.2084,-2.0199,0;4.5504,-1.0802,0;.75,.433,0;.25,2.1651,0;.75,1.299,0;-.7939,2.1936,0;5.4059,-1.3997,0;-1.7372,4.276,0;2.4132,-1.3584,0;.255,5.2662,0;.9152,5.5196,0;1.1686,4.8594,0;2.433,.25,0;1.567,-.25,0;2.25,-.433,0;3.2687,-1.6779,0;-3.629,3.8082,0;3.6107,-.7382,0;

Duplicates ChEBI36324_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36324_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36324_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36324_p7.sdf

Formula	C₁₉H₃₂NO₂
MW	306.47
InChIKey	HJCSQOSWSRPBOU-QAXQZIQFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.4673
PSA	46.07
MR	92.2832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.19477
PM7_Total_Energy_ev	-3537.04498
PM7_Electronic_Energy_ev	-32228.93928
PM7_Dipole_Debye	19.80531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.23
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	308.48
PM7_COSMO_Volue_cubic_ang	393.63
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	12.23
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-7.9555
PM7_Electronigativity_ev	7.9555
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	7.403202743010879
OPENEYE_Name	(1~{R},2~{S},3~{S},6~{R},8~{S},10~{S},11~{S},14~{R},16~{S})-2,6-dimethyl-19-oxa-17-azoniapentacyclo[14.2.1.0^{2,14}.0^{3,11}.0^{6,10}]nonadecan-8-ol
SMILES	C1CC2C(CCC3(C2CC(C3)O)C)C4(C1CC5[NH2+]CC4O5)C
Canonical_SMILES	O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@@H]1C[NH2+][C@H](C2)O1
InChI	1/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/p+1/fC19H32NO2/h20H/q+1
InChI_3D	1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/p+1/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,6,5,7,8,9,14,10,11,12,13,15,16,17,20,22,21/F:m/rA:54cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1s6;s2;s3s10;s5s10;s8;s5s7;s6;s4s7s12;s9s11s13;s16;s17;s8s15;s13s15;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s22;s20;/rC:;-.5,.866,0;1.5,2.5981,0;1,3.4641,0;-1.4781,2.806,0;1.5,-.866,0;-.6691,4.2072,0;4.3794,-1.5501,0;1,0,0;0,1.7321,0;1,1.7321,0;-.5,2.5981,0;5.3191,-1.8921,0;-1.5827,3.8005,0;2.5,-.866,0;0,3.4641,0;1.5,.866,0;.7118,5.0628,0;2,0,0;3.4397,-1.208,0;6.3191,-1.8921,0;-3.2944,3.4367,0;.0868,-.4924,0;-.4698,-.171,0;-.883,.5446,0;-.883,1.1874,0;1.883,2.9195,0;1.883,2.2767,0;.9132,3.9565,0;1.4698,3.6351,0;-1.5304,2.3087,0;-1.9781,2.806,0;1.5868,-1.3584,0;1.0302,-1.037,0;-.9191,4.6403,0;-.2646,4.5011,0;4.2084,-2.0199,0;4.5504,-1.0802,0;.75,.433,0;.25,2.1651,0;.75,1.299,0;-.7939,2.1936,0;5.4059,-1.3997,0;-1.7372,4.276,0;2.4132,-1.3584,0;.255,5.2662,0;.9152,5.5196,0;1.1686,4.8594,0;2.433,.25,0;1.567,-.25,0;2.25,-.433,0;3.2687,-1.6779,0;-3.629,3.8082,0;3.6107,-.7382,0;
Duplicates	ChEBI36324_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36324_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36324_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36324_p7.sdf