CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6894_m1_p7 (3118)

Formula C₂₁H₂₈N₃O₂

MW 354.47

InChIKey KPJZHOPZRAFDTN-RXALYLHCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.4781

PSA 58.7

MR 109.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.61564

PM7_Total_Energy_ev -4100.06356

PM7_Electronic_Energy_ev -35267.28631

PM7_Dipole_Debye 8.48608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.909

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 382.01

PM7_COSMO_Volue_cubic_ang 447.4

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 10.909

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -7.196

PM7_Electronigativity_ev 7.196

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 6.973123619714516

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)propyl]-4,7-dimethyl-6~{a},7,8,9-tetrahydro-6~{H}-indolo[4,3-fg]quinolin-7-ium-9-carboxamide

SMILES c1cc2c3c(cn(c3c1)C)CC4C2=CC(C[NH+]4C)C(=O)NC(CC)CO

Canonical_SMILES CC[C@H](NC(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C)CO

InChI 1/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p+1/fC21H28N3O2/h22,24H/q+1

InChI_3D 1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p+1/t14-,15+,19-/m1/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,9,12,4,13,20,7,14,21,6,10,8,15,5,11,24,22,23,26,25/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;s16;;s19s20;s4s8s17;s13s15s18;s11s21;d11;s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s26;s23;/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;-3.7028,3.2781,0;6.172,1.5452,0;-.2373,-1.8498,0;-3.5272,2.2937,0;-3.176,.3247,0;-3.3516,1.3092,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;-3.0004,-.6597,0;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;2.2073,.2505,0;-3.2105,3.3659,0;-4.195,3.1903,0;-3.7905,3.7704,0;6.427,1.1151,0;5.9171,1.9753,0;6.6021,1.8002,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.0349,2.3815,0;-4.0194,2.2059,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.8438,1.2214,0;-2.197,1.955,0;-3.3828,-.9819,0;1.2074,-.8919,0;

Duplicates ChEBI6894_m1_p7;ChEBI92629_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p7.sdf

Formula	C₂₁H₂₈N₃O₂
MW	354.47
InChIKey	KPJZHOPZRAFDTN-RXALYLHCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.4781
PSA	58.7
MR	109.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.61564
PM7_Total_Energy_ev	-4100.06356
PM7_Electronic_Energy_ev	-35267.28631
PM7_Dipole_Debye	8.48608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.909
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	382.01
PM7_COSMO_Volue_cubic_ang	447.4
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	10.909
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-7.196
PM7_Electronigativity_ev	7.196
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	6.973123619714516
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)propyl]-4,7-dimethyl-6~{a},7,8,9-tetrahydro-6~{H}-indolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILES	c1cc2c3c(cn(c3c1)C)CC4C2=CC(C[NH+]4C)C(=O)NC(CC)CO
Canonical_SMILES	CC[C@H](NC(=O)[C@H]1C[N@@H+](C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C)CO
InChI	1/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p+1/fC21H28N3O2/h22,24H/q+1
InChI_3D	1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p+1/t14-,15+,19-/m1/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,9,12,4,13,20,7,14,21,6,10,8,15,5,11,24,22,23,26,25/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s6d9;;s7;;s9s11s13;s10s12;;;;s16;;s19s20;s4s8s17;s13s15s18;s11s21;d11;s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s26;s23;/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;-3.7028,3.2781,0;6.172,1.5452,0;-.2373,-1.8498,0;-3.5272,2.2937,0;-3.176,.3247,0;-3.3516,1.3092,0;5.3118,1.0353,0;.8866,-.5084,0;-2.3671,1.4848,0;-2.063,-.2204,0;-3.0004,-.6597,0;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;2.2073,.2505,0;-3.2105,3.3659,0;-4.195,3.1903,0;-3.7905,3.7704,0;6.427,1.1151,0;5.9171,1.9753,0;6.6021,1.8002,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-3.0349,2.3815,0;-4.0194,2.2059,0;-3.6682,.2369,0;-2.6837,.4125,0;-3.8438,1.2214,0;-2.197,1.955,0;-3.3828,-.9819,0;1.2074,-.8919,0;
Duplicates	ChEBI6894_m1_p7;ChEBI92629_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p7.sdf