CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38484_p7 (12350)

Formula C₁₄H₁₇N₂

MW 213.3

InChIKey RHGUXDUPXYFCTE-BKALWFEZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.1026

PSA 32.4

MR 70.9101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.6372

PM7_Total_Energy_ev -2315.01384

PM7_Electronic_Energy_ev -16422.15355

PM7_Dipole_Debye 10.23676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.305

PM7_LUMO_Energy_ev -3.435

PM7_COSMO_Area_square_ang 237.39

PM7_COSMO_Volue_cubic_ang 264.16

PM7_Electron_Affinity_ev 3.435

PM7_Ionization_Energy_ev 11.305

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -7.37

PM7_Electronigativity_ev 7.37

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 6.901766200762389

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CCC[NH2+]4

Canonical_SMILES C1CC[C@H]2[C@H]([NH2+]1)Cc1c3c2cccc3[nH]c1

InChI 1/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/p+1/fC14H17N2/h15H/q+1

InChI_3D 1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/p+1/t10-,13-/m1/s1

AuxInfo 1/1/N:1,10,2,11,3,12,9,4,7,13,6,8,14,5,16,15/F:m/rA:33cCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;s10;s10;s6s11;s9s13;s4s8;s12s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;2.66,-.5097,0;0,1.0273,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-.4922,.9395,0;-.1729,1.4965,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;5.7419,1.2903,0;1.2074,-.8919,0;.5655,-.8917,0;

Duplicates ChEBI38484_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38484_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38484_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38484_p7.sdf

Formula	C₁₄H₁₇N₂
MW	213.3
InChIKey	RHGUXDUPXYFCTE-BKALWFEZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.1026
PSA	32.4
MR	70.9101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.6372
PM7_Total_Energy_ev	-2315.01384
PM7_Electronic_Energy_ev	-16422.15355
PM7_Dipole_Debye	10.23676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.305
PM7_LUMO_Energy_ev	-3.435
PM7_COSMO_Area_square_ang	237.39
PM7_COSMO_Volue_cubic_ang	264.16
PM7_Electron_Affinity_ev	3.435
PM7_Ionization_Energy_ev	11.305
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-7.37
PM7_Electronigativity_ev	7.37
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	6.901766200762389
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CCC[NH2+]4
Canonical_SMILES	C1CC[C@H]2[C@H]([NH2+]1)Cc1c3c2cccc3[nH]c1
InChI	1/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/p+1/fC14H17N2/h15H/q+1
InChI_3D	1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/p+1/t10-,13-/m1/s1
AuxInfo	1/1/N:1,10,2,11,3,12,9,4,7,13,6,8,14,5,16,15/F:m/rA:33cCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;s10;s10;s6s11;s9s13;s4s8;s12s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;2.66,-.5097,0;0,1.0273,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-.4922,.9395,0;-.1729,1.4965,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;5.7419,1.2903,0;1.2074,-.8919,0;.5655,-.8917,0;
Duplicates	ChEBI38484_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38484_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38484_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38484_p7.sdf