CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6894_m1_p0 (3117)

Formula C₂₁H₂₇N₃O₂

MW 353.46

InChIKey KPJZHOPZRAFDTN-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.2639

PSA 57.5

MR 108.267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.68274

PM7_Total_Energy_ev -4092.44353

PM7_Electronic_Energy_ev -34722.88722

PM7_Dipole_Debye 3.57245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.95

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 381.54

PM7_COSMO_Volue_cubic_ang 443.54

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 7.95

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.069

PM7_Electronigativity_ev 4.069

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.133053465601649

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

SMILES c1cc2c3c(cn(c3c1)C)CC4C2=CC(CN4C)C(=O)NC(CC)CO

Canonical_SMILES CC[C@H](NC(=O)[C@H]1CN(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)/f/h22H

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)/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:53cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8863,-1.5084,0;-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;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-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;

Duplicates ChEBI6894_m1_p0;ChEBI92629_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p0.sdf

Formula	C₂₁H₂₇N₃O₂
MW	353.46
InChIKey	KPJZHOPZRAFDTN-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.2639
PSA	57.5
MR	108.267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.68274
PM7_Total_Energy_ev	-4092.44353
PM7_Electronic_Energy_ev	-34722.88722
PM7_Dipole_Debye	3.57245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.95
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	381.54
PM7_COSMO_Volue_cubic_ang	443.54
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	7.95
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.069
PM7_Electronigativity_ev	4.069
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.133053465601649
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES	c1cc2c3c(cn(c3c1)C)CC4C2=CC(CN4C)C(=O)NC(CC)CO
Canonical_SMILES	CC[C@H](NC(=O)[C@H]1CN(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)/f/h22H
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)/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:53cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8863,-1.5084,0;-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;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-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;
Duplicates	ChEBI6894_m1_p0;ChEBI92629_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6894_m1_p0.sdf