CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2764_p0 (814)

Formula C₁₉H₂₄N₂O

MW 296.41

InChIKey RYMNVEAAYOFGCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.2095

PSA 39.26

MR 94.7645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.96925

PM7_Total_Energy_ev -3324.34075

PM7_Electronic_Energy_ev -26963.57111

PM7_Dipole_Debye 3.63797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.098

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 323.7

PM7_COSMO_Volue_cubic_ang 379.42

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.098

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.011

PM7_Electronigativity_ev 4.011

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 1.9682066307805237

OPENEYE_Name (2~{R})-2-[(2~{S},5~{S},12~{b}~{S})-1,2,3,4,6,7,12,12~{b}-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(CCN4CC3)C(C=C)CO

Canonical_SMILES OC[C@@H]([C@H]1CCN2[C@@H](C1)c1[nH]c3c(c1CC2)cccc3)C=C

InChI 1/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2

InChI_3D 1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1

AuxInfo 1/0/N:9,10,1,2,3,4,12,11,15,14,13,18,19,17,5,6,7,16,8,20,21,22/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;;s11;s12;s8s13;s12s13;;s10s17s18;s7s8;s14s15s16;s18;s1;s2;s3;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s22;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.4334,3.4621,0;-1.252,2.4787,0;-1.7342,-3.0343,0;;-1.7411,-.0096,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-.8777,.4982,0;-2.6618,2.5909,0;-2.013,1.8299,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-3.3105,3.3519,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.0529,3.7865,0;-1.9045,3.6295,0;-.7808,2.3114,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.1681,.4709,0;.4928,-.0844,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-.5592,.8836,0;-3.0423,2.2666,0;-2.2813,2.9153,0;-2.3935,1.5056,0;-3.4911,-.5017,0;-3.8022,3.2613,0;

Duplicates ChEBI2764_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p0.sdf

Formula	C₁₉H₂₄N₂O
MW	296.41
InChIKey	RYMNVEAAYOFGCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.2095
PSA	39.26
MR	94.7645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.96925
PM7_Total_Energy_ev	-3324.34075
PM7_Electronic_Energy_ev	-26963.57111
PM7_Dipole_Debye	3.63797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.098
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	323.7
PM7_COSMO_Volue_cubic_ang	379.42
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.098
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.011
PM7_Electronigativity_ev	4.011
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	1.9682066307805237
OPENEYE_Name	(2~{R})-2-[(2~{S},5~{S},12~{b}~{S})-1,2,3,4,6,7,12,12~{b}-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(CCN4CC3)C(C=C)CO
Canonical_SMILES	OC[C@@H]([C@H]1CCN2[C@@H](C1)c1[nH]c3c(c1CC2)cccc3)C=C
InChI	1/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2
InChI_3D	1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1
AuxInfo	1/0/N:9,10,1,2,3,4,12,11,15,14,13,18,19,17,5,6,7,16,8,20,21,22/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;;s11;s12;s8s13;s12s13;;s10s17s18;s7s8;s14s15s16;s18;s1;s2;s3;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s22;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.4334,3.4621,0;-1.252,2.4787,0;-1.7342,-3.0343,0;;-1.7411,-.0096,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-.8777,.4982,0;-2.6618,2.5909,0;-2.013,1.8299,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-3.3105,3.3519,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.0529,3.7865,0;-1.9045,3.6295,0;-.7808,2.3114,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.1681,.4709,0;.4928,-.0844,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-.5592,.8836,0;-3.0423,2.2666,0;-2.2813,2.9153,0;-2.3935,1.5056,0;-3.4911,-.5017,0;-3.8022,3.2613,0;
Duplicates	ChEBI2764_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p0.sdf