CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184072_p0 (98812)

Formula C₂₆H₂₆N₂O₂

MW 398.5

InChIKey ICKWPPYMDARCKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.604

PSA 34.47

MR 125.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.58064

PM7_Total_Energy_ev -4506.08362

PM7_Electronic_Energy_ev -39775.51412

PM7_Dipole_Debye 5.14805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 422.06

PM7_COSMO_Volue_cubic_ang 492.52

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.8344802310654686

OPENEYE_Name (4-methyl-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(ccc2C)C(=O)c3cn(c4c3cccc4)CCN5CCOCC5

Canonical_SMILES O=C(c1ccc(c2c1cccc2)C)c1cn(c2c1cccc2)CCN1CCOCC1

InChI 1/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3

InChI_3D 1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3

AuxInfo 1/0/N:24,2,1,3,4,6,5,7,10,9,8,26,25,20,21,22,23,11,17,13,12,14,15,16,18,19,28,27,29,30/E:(14,15)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s8;s4;;d5;d6s12;d7;d8s12;d11s14;d9s13;d10s14;s15s16;;;s20;s21;s17;;s25;s11s18s25;s20s21s26;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;5.6357,-.9344,0;.868,1.5138,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;5.9476,-1.8926,0;1.736,1.0058,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;6.9252,-2.1033,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;5.9704,-.563,0;.868,2.0138,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;6.8199,-2.592,0;7.414,-2.2086,0;7.0305,-1.6145,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates ChEBI184072_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p0.sdf

Formula	C₂₆H₂₆N₂O₂
MW	398.5
InChIKey	ICKWPPYMDARCKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.604
PSA	34.47
MR	125.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.58064
PM7_Total_Energy_ev	-4506.08362
PM7_Electronic_Energy_ev	-39775.51412
PM7_Dipole_Debye	5.14805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	422.06
PM7_COSMO_Volue_cubic_ang	492.52
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.8344802310654686
OPENEYE_Name	(4-methyl-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(ccc2C)C(=O)c3cn(c4c3cccc4)CCN5CCOCC5
Canonical_SMILES	O=C(c1ccc(c2c1cccc2)C)c1cn(c2c1cccc2)CCN1CCOCC1
InChI	1/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3
InChI_3D	1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3
AuxInfo	1/0/N:24,2,1,3,4,6,5,7,10,9,8,26,25,20,21,22,23,11,17,13,12,14,15,16,18,19,28,27,29,30/E:(14,15)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s8;s4;;d5;d6s12;d7;d8s12;d11s14;d9s13;d10s14;s15s16;;;s20;s21;s17;;s25;s11s18s25;s20s21s26;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;5.6357,-.9344,0;.868,1.5138,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;5.9476,-1.8926,0;1.736,1.0058,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;6.9252,-2.1033,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;5.9704,-.563,0;.868,2.0138,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;6.8199,-2.592,0;7.414,-2.2086,0;7.0305,-1.6145,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	ChEBI184072_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p0.sdf