CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194178_p7 (107474)

Formula C₂₃H₃₂N₃O

MW 366.53

InChIKey HZZQDAYUTJLFAO-WMQYFWLPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.2268

PSA 40.54

MR 117.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.38439

PM7_Total_Energy_ev -4105.16453

PM7_Electronic_Energy_ev -39004.45437

PM7_Dipole_Debye 4.97308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.013

PM7_LUMO_Energy_ev -3.247

PM7_COSMO_Area_square_ang 382.14

PM7_COSMO_Volue_cubic_ang 472.7

PM7_Electron_Affinity_ev 3.247

PM7_Ionization_Energy_ev 11.013

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -7.13

PM7_Electronigativity_ev 7.13

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 6.5460855009013645

OPENEYE_Name (6~{a}~{R},7~{S},9~{R})-7-~{tert}-butyl-~{N},~{N}-diethyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

SMILES c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C(C)(C)C)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)[C@H]1C[N@@H+]([C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)(C)C)CC

InChI 1/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3/p+1/fC23H32N3O/h26H/q+1

InChI_3D 1S/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3/p+1/t16-,20-/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,21,22,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,23,24,26,25,27/E:(1,2)(3,4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;;;s16;s17;s18s19s20;s4s8;s13s15s23;s11s21s22;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/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;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-1.6868,3.3655,0;-3.176,.3247,0;-.8795,-2.6164,0;.5293,-2.492,0;-1.0038,-1.2076,0;-2.0269,2.4252,0;-3.3516,1.3092,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;1.3419,.2505,0;-1.2166,3.1954,0;-2.157,3.5356,0;-1.5167,3.8357,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.0882,-.1675,0;-1.2627,-2.2953,0;-.4962,-2.9375,0;-1.2006,-2.9996,0;.2082,-2.8753,0;.8504,-2.1088,0;.9125,-2.8131,0;-.6827,-.8244,0;-1.3249,-1.5909,0;-1.3871,-.8865,0;-2.4971,2.5952,0;-1.5568,2.2551,0;-3.8438,1.2214,0;-3.4394,1.8014,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates ChEBI194178_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p7.sdf

Formula	C₂₃H₃₂N₃O
MW	366.53
InChIKey	HZZQDAYUTJLFAO-WMQYFWLPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.2268
PSA	40.54
MR	117.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.38439
PM7_Total_Energy_ev	-4105.16453
PM7_Electronic_Energy_ev	-39004.45437
PM7_Dipole_Debye	4.97308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.013
PM7_LUMO_Energy_ev	-3.247
PM7_COSMO_Area_square_ang	382.14
PM7_COSMO_Volue_cubic_ang	472.7
PM7_Electron_Affinity_ev	3.247
PM7_Ionization_Energy_ev	11.013
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-7.13
PM7_Electronigativity_ev	7.13
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	6.5460855009013645
OPENEYE_Name	(6~{a}~{R},7~{S},9~{R})-7-~{tert}-butyl-~{N},~{N}-diethyl-4,6,6~{a},7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2=CC(C[NH+]4C(C)(C)C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@H]1C[N@@H+]([C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C(C)(C)C)CC
InChI	1/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3/p+1/fC23H32N3O/h26H/q+1
InChI_3D	1S/C23H31N3O/c1-6-25(7-2)22(27)16-11-18-17-9-8-10-19-21(17)15(13-24-19)12-20(18)26(14-16)23(3,4)5/h8-11,13,16,20,24H,6-7,12,14H2,1-5H3/p+1/t16-,20-/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,21,22,1,2,3,9,12,4,13,7,14,6,10,8,15,5,11,23,24,26,25,27/E:(1,2)(3,4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;;;s16;s17;s18s19s20;s4s8;s13s15s23;s11s21s22;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/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;.8866,1.5462,0;1.7733,1.0273,0;-1.7228,.72,0;2.66,-.5097,0;;0,1.0273,0;1.7746,0,0;-1.6868,3.3655,0;-3.176,.3247,0;-.8795,-2.6164,0;.5293,-2.492,0;-1.0038,-1.2076,0;-2.0269,2.4252,0;-3.3516,1.3092,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;1.3419,.2505,0;-1.2166,3.1954,0;-2.157,3.5356,0;-1.5167,3.8357,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.0882,-.1675,0;-1.2627,-2.2953,0;-.4962,-2.9375,0;-1.2006,-2.9996,0;.2082,-2.8753,0;.8504,-2.1088,0;.9125,-2.8131,0;-.6827,-.8244,0;-1.3249,-1.5909,0;-1.3871,-.8865,0;-2.4971,2.5952,0;-1.5568,2.2551,0;-3.8438,1.2214,0;-3.4394,1.8014,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	ChEBI194178_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194178_p7.sdf