CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7982_p7 (3572)

Formula C₁₉H₂₈NO

MW 286.44

InChIKey VOKSWYLNZZRQPF-QICSNVAKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.0347

PSA 24.67

MR 94.2287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.27976

PM7_Total_Energy_ev -3187.6841

PM7_Electronic_Energy_ev -26987.83249

PM7_Dipole_Debye 7.73932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.739

PM7_LUMO_Energy_ev -3.405

PM7_COSMO_Area_square_ang 320.14

PM7_COSMO_Volue_cubic_ang 386.04

PM7_Electron_Affinity_ev 3.405

PM7_Ionization_Energy_ev 11.739

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -7.572

PM7_Electronigativity_ev 7.572

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 6.879671706263499

OPENEYE_Name (1~{R},9~{R},10~{R},13~{R})-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3C(C2(CC[NH+]3CC=C(C)C)C)C)O

Canonical_SMILES CC(=CC[N@H+]1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C

InChI 1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/fC19H28NO/h20H/q+1

InChI_3D 1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,7,10,19,11,9,3,8,12,4,6,5,13,14,20,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;;s9s12;s5s10s12;s8;s8;s12;s14;s7;s11s13s19;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;3.61,4.4741,0;4.3796,5.1125,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.2115,6.0983,0;5.3174,4.7652,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;3.1411,4.6477,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.7044,6.1824,0;3.7186,6.0142,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0;

Duplicates ChEBI7982_p7;ChEBI182080_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p7.sdf

Formula	C₁₉H₂₈NO
MW	286.44
InChIKey	VOKSWYLNZZRQPF-QICSNVAKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.0347
PSA	24.67
MR	94.2287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.27976
PM7_Total_Energy_ev	-3187.6841
PM7_Electronic_Energy_ev	-26987.83249
PM7_Dipole_Debye	7.73932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.739
PM7_LUMO_Energy_ev	-3.405
PM7_COSMO_Area_square_ang	320.14
PM7_COSMO_Volue_cubic_ang	386.04
PM7_Electron_Affinity_ev	3.405
PM7_Ionization_Energy_ev	11.739
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-7.572
PM7_Electronigativity_ev	7.572
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	6.879671706263499
OPENEYE_Name	(1~{R},9~{R},10~{R},13~{R})-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CC[NH+]3CC=C(C)C)C)C)O
Canonical_SMILES	CC(=CC[N@H+]1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C
InChI	1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/fC19H28NO/h20H/q+1
InChI_3D	1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,7,10,19,11,9,3,8,12,4,6,5,13,14,20,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;;s9s12;s5s10s12;s8;s8;s12;s14;s7;s11s13s19;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;3.61,4.4741,0;4.3796,5.1125,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.2115,6.0983,0;5.3174,4.7652,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;3.1411,4.6477,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.7044,6.1824,0;3.7186,6.0142,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0;
Duplicates	ChEBI7982_p7;ChEBI182080_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p7.sdf