CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38450 (12330)

Formula C₂₄H₃₀N₂O₃

MW 394.51

InChIKey HPNSNYBUADCFDR-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.9134

PSA 58.64

MR 115.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.77435

PM7_Total_Energy_ev -4611.45531

PM7_Electronic_Energy_ev -42693.25709

PM7_Dipole_Debye 6.11678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 401.65

PM7_COSMO_Volue_cubic_ang 507.2

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 2.426905047809651

OPENEYE_Name ~{N}'-~{tert}-butyl-~{N}'-(3,5-dimethylbenzoyl)-5-methyl-chromane-6-carbohydrazide

SMILES c1cc2c(c(c1C(=O)NN(C(=O)c3cc(cc(c3)C)C)C(C)(C)C)C)CCCO2

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2

InChI 1/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)

AuxInfo 1/1/N:18,19,20,21,22,23,16,15,1,2,17,5,3,4,9,10,11,7,8,6,12,13,14,24,25,26,27,28,29/E:(1,2)(4,5,6)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s3d5;d4s5;d6s8;s2d8;s6;s7;s8;s15;s16;s9;s10;s11;;;;s21s22s23;s13;s14s24s25;d13;d14;s12s17;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:0,1.0057,0;.868,1.5138,0;.6552,-3.3753,0;-.208,-4.8805,0;1.527,-4.8755,0;;-.2109,-3.8753,0;1.736,-.0012,0;1.5241,-3.8703,0;.661,-5.3857,0;.868,-.4978,0;1.7374,1.0057,0;-.8653,-.5013,0;-1.7277,-3.0025,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.3879,-3.3665,0;.6639,-6.3857,0;.8675,-1.4978,0;-3.4627,-1.005,0;-2.0972,-.637,0;-3.0947,-2.3705,0;-2.5959,-1.5038,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;-1.732,-.0025,0;-2.593,-3.5038,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.6537,-2.8753,0;-.641,-5.1305,0;1.9615,-5.1229,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.1361,-2.9346,0;2.6398,-3.7984,0;2.8199,-3.1146,0;1.1639,-6.3842,0;.1639,-6.3871,0;.6653,-6.8857,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;-2.5305,-.3876,0;-1.6638,-.8864,0;-1.8478,-.2036,0;-2.6613,-2.6199,0;-3.528,-2.1211,0;-3.344,-2.8039,0;-.4305,-1.7506,0;

Duplicates ChEBI38450

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38450.sdf

Formula	C₂₄H₃₀N₂O₃
MW	394.51
InChIKey	HPNSNYBUADCFDR-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.9134
PSA	58.64
MR	115.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.77435
PM7_Total_Energy_ev	-4611.45531
PM7_Electronic_Energy_ev	-42693.25709
PM7_Dipole_Debye	6.11678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	401.65
PM7_COSMO_Volue_cubic_ang	507.2
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	2.426905047809651
OPENEYE_Name	~{N}'-~{tert}-butyl-~{N}'-(3,5-dimethylbenzoyl)-5-methyl-chromane-6-carbohydrazide
SMILES	c1cc2c(c(c1C(=O)NN(C(=O)c3cc(cc(c3)C)C)C(C)(C)C)C)CCCO2
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2
InChI	1/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)
AuxInfo	1/1/N:18,19,20,21,22,23,16,15,1,2,17,5,3,4,9,10,11,7,8,6,12,13,14,24,25,26,27,28,29/E:(1,2)(4,5,6)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s3d5;d4s5;d6s8;s2d8;s6;s7;s8;s15;s16;s9;s10;s11;;;;s21s22s23;s13;s14s24s25;d13;d14;s12s17;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:0,1.0057,0;.868,1.5138,0;.6552,-3.3753,0;-.208,-4.8805,0;1.527,-4.8755,0;;-.2109,-3.8753,0;1.736,-.0012,0;1.5241,-3.8703,0;.661,-5.3857,0;.868,-.4978,0;1.7374,1.0057,0;-.8653,-.5013,0;-1.7277,-3.0025,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.3879,-3.3665,0;.6639,-6.3857,0;.8675,-1.4978,0;-3.4627,-1.005,0;-2.0972,-.637,0;-3.0947,-2.3705,0;-2.5959,-1.5038,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;-1.732,-.0025,0;-2.593,-3.5038,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.6537,-2.8753,0;-.641,-5.1305,0;1.9615,-5.1229,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.1361,-2.9346,0;2.6398,-3.7984,0;2.8199,-3.1146,0;1.1639,-6.3842,0;.1639,-6.3871,0;.6653,-6.8857,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-3.712,-1.4384,0;-3.2133,-.5716,0;-3.896,-.7556,0;-2.5305,-.3876,0;-1.6638,-.8864,0;-1.8478,-.2036,0;-2.6613,-2.6199,0;-3.528,-2.1211,0;-3.344,-2.8039,0;-.4305,-1.7506,0;
Duplicates	ChEBI38450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38450.sdf