CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35653_p7 (11618)

Formula C₁₉H₂₇N₂

MW 283.44

InChIKey YRMJWKVAHZDIHE-ZZYIHCQWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.6753

PSA 20.23

MR 95.0394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.00611

PM7_Total_Energy_ev -3064.80939

PM7_Electronic_Energy_ev -25654.69148

PM7_Dipole_Debye 5.58923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -3.479

PM7_COSMO_Area_square_ang 327.15

PM7_COSMO_Volue_cubic_ang 375.1

PM7_Electron_Affinity_ev 3.479

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -7.4185

PM7_Electronigativity_ev 7.4185

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 6.984914614798832

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

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

Canonical_SMILES CC[C@H]1C[C@@H]2[N@@H+](C[C@@H]1CC)CCc1c2[nH]c2c1cccc2

InChI 1/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/p+1/fC19H27N2/h21H/q+1

InChI_3D 1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/p+1/t13-,14-,18-/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,9,11,10,12,14,15,5,6,7,13,8,20,21/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s9;;s8s10;s10;s12s14;;;s14s16;s15s17;s7s8;s11s12s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;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;-1.7342,-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;2.7105,-.4643,0;-2.013,1.8299,0;1.7249,-.2954,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-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;.1681,.4709,0;-3.0423,2.2666,0;-2.2813,2.9153,0;-2.9861,2.9714,0;2.7949,.0286,0;2.6261,-.9571,0;3.2034,-.5487,0;-2.3935,1.5056,0;-1.6325,2.1543,0;1.8093,.1974,0;1.6405,-.7883,0;-3.4911,-.5017,0;-1.295,-1.7621,0;

Duplicates ChEBI35653_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35653_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35653_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35653_p7.sdf

Formula	C₁₉H₂₇N₂
MW	283.44
InChIKey	YRMJWKVAHZDIHE-ZZYIHCQWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.6753
PSA	20.23
MR	95.0394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.00611
PM7_Total_Energy_ev	-3064.80939
PM7_Electronic_Energy_ev	-25654.69148
PM7_Dipole_Debye	5.58923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-3.479
PM7_COSMO_Area_square_ang	327.15
PM7_COSMO_Volue_cubic_ang	375.1
PM7_Electron_Affinity_ev	3.479
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-7.4185
PM7_Electronigativity_ev	7.4185
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	6.984914614798832
OPENEYE_Name	(2~{S},3~{R},5~{R},12~{b}~{S})-2,3-diethyl-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)CC
Canonical_SMILES	CC[C@H]1C[C@@H]2[N@@H+](C[C@@H]1CC)CCc1c2[nH]c2c1cccc2
InChI	1/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/p+1/fC19H27N2/h21H/q+1
InChI_3D	1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/p+1/t13-,14-,18-/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,9,11,10,12,14,15,5,6,7,13,8,20,21/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s9;;s8s10;s10;s12s14;;;s14s16;s15s17;s7s8;s11s12s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;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;-1.7342,-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;2.7105,-.4643,0;-2.013,1.8299,0;1.7249,-.2954,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-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;.1681,.4709,0;-3.0423,2.2666,0;-2.2813,2.9153,0;-2.9861,2.9714,0;2.7949,.0286,0;2.6261,-.9571,0;3.2034,-.5487,0;-2.3935,1.5056,0;-1.6325,2.1543,0;1.8093,.1974,0;1.6405,-.7883,0;-3.4911,-.5017,0;-1.295,-1.7621,0;
Duplicates	ChEBI35653_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35653_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35653_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35653_p7.sdf