CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2764_p7 (815)

Formula C₁₉H₂₅N₂O

MW 297.42

InChIKey RYMNVEAAYOFGCI-RJPFYEGGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.4237

PSA 40.46

MR 95.7272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.94713

PM7_Total_Energy_ev -3331.97764

PM7_Electronic_Energy_ev -27406.67763

PM7_Dipole_Debye 5.44203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 323.28

PM7_COSMO_Volue_cubic_ang 381.88

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.455

PM7_Electronigativity_ev 7.455

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.0852913054563995

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

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(CC[NH+]4CC3)C(C=C)CO

Canonical_SMILES OC[C@@H]([C@H]1CC[N@@H+]2[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/p+1/fC19H25N2O/h21H/q+1

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/p+1/t13-,14-,18-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,12,11,15,14,13,18,19,17,5,6,7,16,8,20,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.295,-1.7621,0;

Duplicates ChEBI2764_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p7.sdf

Formula	C₁₉H₂₅N₂O
MW	297.42
InChIKey	RYMNVEAAYOFGCI-RJPFYEGGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.4237
PSA	40.46
MR	95.7272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.94713
PM7_Total_Energy_ev	-3331.97764
PM7_Electronic_Energy_ev	-27406.67763
PM7_Dipole_Debye	5.44203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	323.28
PM7_COSMO_Volue_cubic_ang	381.88
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.455
PM7_Electronigativity_ev	7.455
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.0852913054563995
OPENEYE_Name	(2~{R})-2-[(2~{S},5~{S},12~{b}~{S})-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-2-yl]but-3-en-1-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(CC[NH+]4CC3)C(C=C)CO
Canonical_SMILES	OC[C@@H]([C@H]1CC[N@@H+]2[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/p+1/fC19H25N2O/h21H/q+1
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/p+1/t13-,14-,18-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,12,11,15,14,13,18,19,17,5,6,7,16,8,20,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.295,-1.7621,0;
Duplicates	ChEBI2764_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2764_p7.sdf