CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7982_p0 (3571)

Formula C₁₉H₂₇NO

MW 285.43

InChIKey VOKSWYLNZZRQPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.8205

PSA 23.47

MR 93.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.82162

PM7_Total_Energy_ev -3180.06039

PM7_Electronic_Energy_ev -26455.24438

PM7_Dipole_Debye 1.06878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 380.61

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.1115

PM7_Electronigativity_ev 4.1115

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 1.9414760824623867

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

SMILES c1cc(cc2c1CC3C(C2(CCN3CC=C(C)C)C)C)O

Canonical_SMILES CC(=CCN1CC[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

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/t14-,18+,19+/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;5.456,4.1397,0;4.9592,5.0076,0;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;5.4624,5.8717,0;3.9592,5.0112,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;5.956,4.1379,0;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;5.8945,5.6201,0;5.0303,6.1233,0;5.714,6.3038,0;3.9574,4.5112,0;3.9611,5.5112,0;3.4592,5.0131,0;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;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;

Duplicates ChEBI7982_p0;ChEBI182080_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p0.sdf

Formula	C₁₉H₂₇NO
MW	285.43
InChIKey	VOKSWYLNZZRQPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.8205
PSA	23.47
MR	93.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.82162
PM7_Total_Energy_ev	-3180.06039
PM7_Electronic_Energy_ev	-26455.24438
PM7_Dipole_Debye	1.06878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	380.61
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.1115
PM7_Electronigativity_ev	4.1115
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	1.9414760824623867
OPENEYE_Name	(1~{R},9~{R},10~{R},13~{R})-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CCN3CC=C(C)C)C)C)O
Canonical_SMILES	CC(=CCN1CC[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
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/t14-,18+,19+/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;5.456,4.1397,0;4.9592,5.0076,0;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;5.4624,5.8717,0;3.9592,5.0112,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;5.956,4.1379,0;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;5.8945,5.6201,0;5.0303,6.1233,0;5.714,6.3038,0;3.9574,4.5112,0;3.9611,5.5112,0;3.4592,5.0131,0;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;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;
Duplicates	ChEBI7982_p0;ChEBI182080_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7982_p0.sdf