CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31983_p0 (9952)

Formula C₁₉H₂₁N₃

MW 291.4

InChIKey PWRPUAKXMQAFCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.2279

PSA 18.84

MR 102.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.94827

PM7_Total_Energy_ev -3174.88359

PM7_Electronic_Energy_ev -25829.60736

PM7_Dipole_Debye 2.74887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 316.06

PM7_COSMO_Volue_cubic_ang 369.22

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.3233505015673983

OPENEYE_Name 6-(4-methylpiperazin-1-yl)-11~{H}-benzo[c][1]benzazepine

SMILES c1ccc2c(c1)C(=Nc3ccccc3C2)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2ccccc2Cc2c1cccc2

InChI 1/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3

InChI_3D 1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3

AuxInfo 1/0/N:19,2,3,1,4,6,7,5,8,17,18,15,16,14,10,11,9,12,13,20,22,21/E:(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10s11;;;s15;s16;;s12d13;s13s15s16;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;-.2102,-.9833,0;-5.4299,-1.0265,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-4.9235,.647,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.73,-.6268,0;-3.9613,.3569,0;-2.3279,1.1516,0;-2.8166,-1.0582,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;.4759,.1535,0;.1605,-1.3188,0;-5.7945,-1.3686,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.0373,1.1339,0;-2.5036,-1.4481,0;-3.1262,-1.4508,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;

Duplicates ChEBI31983_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31983_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31983_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31983_p0.sdf

Formula	C₁₉H₂₁N₃
MW	291.4
InChIKey	PWRPUAKXMQAFCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.2279
PSA	18.84
MR	102.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.94827
PM7_Total_Energy_ev	-3174.88359
PM7_Electronic_Energy_ev	-25829.60736
PM7_Dipole_Debye	2.74887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	316.06
PM7_COSMO_Volue_cubic_ang	369.22
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.3233505015673983
OPENEYE_Name	6-(4-methylpiperazin-1-yl)-11~{H}-benzo[c][1]benzazepine
SMILES	c1ccc2c(c1)C(=Nc3ccccc3C2)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2ccccc2Cc2c1cccc2
InChI	1/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3
InChI_3D	1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3
AuxInfo	1/0/N:19,2,3,1,4,6,7,5,8,17,18,15,16,14,10,11,9,12,13,20,22,21/E:(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10s11;;;s15;s16;;s12d13;s13s15s16;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;-.2102,-.9833,0;-5.4299,-1.0265,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-4.9235,.647,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.73,-.6268,0;-3.9613,.3569,0;-2.3279,1.1516,0;-2.8166,-1.0582,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;.4759,.1535,0;.1605,-1.3188,0;-5.7945,-1.3686,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.0373,1.1339,0;-2.5036,-1.4481,0;-3.1262,-1.4508,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;
Duplicates	ChEBI31983_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31983_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31983_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31983_p0.sdf