CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31588 (9585)

Formula C₁₈H₁₉N₃O

MW 293.37

InChIKey AEKQMJRJRAHOAP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.4265

PSA 50.68

MR 87.4592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.2207

PM7_Total_Energy_ev -3321.40473

PM7_Electronic_Energy_ev -25285.79652

PM7_Dipole_Debye 6.20334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 316.61

PM7_COSMO_Volue_cubic_ang 355.05

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.231381869479882

OPENEYE_Name (7~{R})-10-methyl-7-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-8,9-dihydro-7~{H}-pyrido[1,2-a]indol-6-one

SMILES c1ccc2c(c1)c(c3n2C(=O)C(CC3)Cc4c([nH]cn4)C)C

Canonical_SMILES Cc1[nH]cnc1C[C@H]1CCc2n(C1=O)c1ccccc1c2C

InChI 1/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,14,13,18,5,7,11,15,6,10,9,8,12,20,19,21,22/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d7;;d10;;s9;s13;s12s14;s7;s11;s10s15;d5s10;s5s11;s8s9s12;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;5.4824,-3.6857,0;1.6566,.5296,0;2.4666,1.122,0;1.9631,-.4291,0;3.2835,.528,0;6.2058,-2.2341,0;6.9181,-2.936,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;2.4652,2.122,0;7.9041,-2.7693,0;6.3537,-1.2451,0;5.3181,-2.6976,0;6.476,-3.8332,0;2.9631,-.4326,0;3.3132,-2.1344,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;5.1319,-4.0423,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;4.6355,-1.4861,0;1.9652,2.1213,0;2.4645,2.622,0;2.9652,2.1227,0;7.8208,-2.2763,0;7.9874,-3.2623,0;8.3971,-2.686,0;6.4276,-.7506,0;6.8482,-1.319,0;6.7081,-4.2761,0;

Duplicates ChEBI31588

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31588.sdf

Formula	C₁₈H₁₉N₃O
MW	293.37
InChIKey	AEKQMJRJRAHOAP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.4265
PSA	50.68
MR	87.4592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.2207
PM7_Total_Energy_ev	-3321.40473
PM7_Electronic_Energy_ev	-25285.79652
PM7_Dipole_Debye	6.20334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	316.61
PM7_COSMO_Volue_cubic_ang	355.05
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.231381869479882
OPENEYE_Name	(7~{R})-10-methyl-7-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-8,9-dihydro-7~{H}-pyrido[1,2-a]indol-6-one
SMILES	c1ccc2c(c1)c(c3n2C(=O)C(CC3)Cc4c([nH]cn4)C)C
Canonical_SMILES	Cc1[nH]cnc1C[C@H]1CCc2n(C1=O)c1ccccc1c2C
InChI	1/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,14,13,18,5,7,11,15,6,10,9,8,12,20,19,21,22/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d7;;d10;;s9;s13;s12s14;s7;s11;s10s15;d5s10;s5s11;s8s9s12;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;5.4824,-3.6857,0;1.6566,.5296,0;2.4666,1.122,0;1.9631,-.4291,0;3.2835,.528,0;6.2058,-2.2341,0;6.9181,-2.936,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;4.6229,-.9863,0;2.4652,2.122,0;7.9041,-2.7693,0;6.3537,-1.2451,0;5.3181,-2.6976,0;6.476,-3.8332,0;2.9631,-.4326,0;3.3132,-2.1344,0;-.4884,.107,0;-.0302,-1.3284,0;.527,1.2188,0;1.4445,-1.651,0;5.1319,-4.0423,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;4.6355,-1.4861,0;1.9652,2.1213,0;2.4645,2.622,0;2.9652,2.1227,0;7.8208,-2.2763,0;7.9874,-3.2623,0;8.3971,-2.686,0;6.4276,-.7506,0;6.8482,-1.319,0;6.7081,-4.2761,0;
Duplicates	ChEBI31588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31588.sdf