CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36282_p7 (11781)

Formula C₁₅H₁₈NO

MW 228.31

InChIKey QPRHCMLXIWSVGT-KWQDNLQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.904

PSA 25.84

MR 71.9714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.0416

PM7_Total_Energy_ev -2560.18947

PM7_Electronic_Energy_ev -18615.95381

PM7_Dipole_Debye 7.88321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.593

PM7_LUMO_Energy_ev -3.42

PM7_COSMO_Area_square_ang 250.31

PM7_COSMO_Volue_cubic_ang 283.72

PM7_Electron_Affinity_ev 3.42

PM7_Ionization_Energy_ev 12.593

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -8.0065

PM7_Electronigativity_ev 8.0065

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 6.988339937861114

OPENEYE_Name (5~{a}~{R},11~{b}~{S},11~{c}~{S})-1,2,3,5,5~{a},7,11~{b},11~{c}-octahydroisochromeno[3,4-g]indol-1-ium

SMILES c1ccc2c(c1)COC3C2C4C(=CC3)CC[NH2+]4

Canonical_SMILES C1CC2=CC[C@@H]3[C@H]([C@@H]2[NH2+]1)c1ccccc1CO3

InChI 1/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/p+1/fC15H18NO/h16H/q+1

InChI_3D 1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/p+1/t13-,14-,15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,10,11,12,9,8,5,6,15,13,14,16,17/F:m/rA:35cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7;s8;s11;s6;s8s13;s10s13;s12s14;s9s15;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.5,4.3301,0;1.5,4.3301,0;2.5,.866,0;3,3.4641,0;.8309,5.0733,0;-.0827,4.6665,0;1.5,2.5981,0;1,3.4641,0;2.5,2.5981,0;.0219,3.672,0;3,1.732,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.9698,.695,0;2.4132,.3736,0;3.383,3.7855,0;3.383,3.1427,0;.5809,5.5063,0;1.2354,5.3672,0;-.5717,4.5626,0;-.2372,5.1421,0;1.75,2.1651,0;.7061,3.0596,0;2.25,3.0311,0;-.0304,3.1748,0;-.4781,3.672,0;

Duplicates ChEBI36282_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36282_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36282_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36282_p7.sdf

Formula	C₁₅H₁₈NO
MW	228.31
InChIKey	QPRHCMLXIWSVGT-KWQDNLQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.904
PSA	25.84
MR	71.9714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.0416
PM7_Total_Energy_ev	-2560.18947
PM7_Electronic_Energy_ev	-18615.95381
PM7_Dipole_Debye	7.88321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.593
PM7_LUMO_Energy_ev	-3.42
PM7_COSMO_Area_square_ang	250.31
PM7_COSMO_Volue_cubic_ang	283.72
PM7_Electron_Affinity_ev	3.42
PM7_Ionization_Energy_ev	12.593
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-8.0065
PM7_Electronigativity_ev	8.0065
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	6.988339937861114
OPENEYE_Name	(5~{a}~{R},11~{b}~{S},11~{c}~{S})-1,2,3,5,5~{a},7,11~{b},11~{c}-octahydroisochromeno[3,4-g]indol-1-ium
SMILES	c1ccc2c(c1)COC3C2C4C(=CC3)CC[NH2+]4
Canonical_SMILES	C1CC2=CC[C@@H]3[C@H]([C@@H]2[NH2+]1)c1ccccc1CO3
InChI	1/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/p+1/fC15H18NO/h16H/q+1
InChI_3D	1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/p+1/t13-,14-,15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,10,11,12,9,8,5,6,15,13,14,16,17/F:m/rA:35cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7;s8;s11;s6;s8s13;s10s13;s12s14;s9s15;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.5,4.3301,0;1.5,4.3301,0;2.5,.866,0;3,3.4641,0;.8309,5.0733,0;-.0827,4.6665,0;1.5,2.5981,0;1,3.4641,0;2.5,2.5981,0;.0219,3.672,0;3,1.732,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.9698,.695,0;2.4132,.3736,0;3.383,3.7855,0;3.383,3.1427,0;.5809,5.5063,0;1.2354,5.3672,0;-.5717,4.5626,0;-.2372,5.1421,0;1.75,2.1651,0;.7061,3.0596,0;2.25,3.0311,0;-.0304,3.1748,0;-.4781,3.672,0;
Duplicates	ChEBI36282_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36282_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36282_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36282_p7.sdf