CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184072_p7 (98813)

Formula C₂₆H₂₇N₂O₂

MW 399.51

InChIKey ICKWPPYMDARCKJ-VHNHOQJINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.8182

PSA 35.67

MR 126.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.14795

PM7_Total_Energy_ev -4512.87295

PM7_Electronic_Energy_ev -40230.74123

PM7_Dipole_Debye 22.27407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.503

PM7_LUMO_Energy_ev -4.404

PM7_COSMO_Area_square_ang 424.68

PM7_COSMO_Volue_cubic_ang 497.16

PM7_Electron_Affinity_ev 4.404

PM7_Ionization_Energy_ev 10.503

PM7_Energy_Gap_ev 6.099

PM7_Global_Hardness_ev 3.0495

PM7_Global_Softness_ev 0.3279226102639777

PM7_Chemical_Potential_ev -7.4535

PM7_Electronigativity_ev 7.4535

PM7_Back_Donation_Energy_ev -0.762375

PM7_Electrophilicity_ev 9.108814928676832

OPENEYE_Name (4-methyl-1-naphthyl)-[1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(ccc2C)C(=O)c3cn(c4c3cccc4)CC[NH+]5CCOCC5

Canonical_SMILES O=C(c1ccc(c2c1cccc2)C)c1cn(c2c1cccc2)CC[NH+]1CCOCC1

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/p+1/fC26H27N2O2/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;6.9252,-2.1033,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;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;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;

Duplicates ChEBI184072_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p7.sdf

Formula	C₂₆H₂₇N₂O₂
MW	399.51
InChIKey	ICKWPPYMDARCKJ-VHNHOQJINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.8182
PSA	35.67
MR	126.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.14795
PM7_Total_Energy_ev	-4512.87295
PM7_Electronic_Energy_ev	-40230.74123
PM7_Dipole_Debye	22.27407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.503
PM7_LUMO_Energy_ev	-4.404
PM7_COSMO_Area_square_ang	424.68
PM7_COSMO_Volue_cubic_ang	497.16
PM7_Electron_Affinity_ev	4.404
PM7_Ionization_Energy_ev	10.503
PM7_Energy_Gap_ev	6.099
PM7_Global_Hardness_ev	3.0495
PM7_Global_Softness_ev	0.3279226102639777
PM7_Chemical_Potential_ev	-7.4535
PM7_Electronigativity_ev	7.4535
PM7_Back_Donation_Energy_ev	-0.762375
PM7_Electrophilicity_ev	9.108814928676832
OPENEYE_Name	(4-methyl-1-naphthyl)-[1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(ccc2C)C(=O)c3cn(c4c3cccc4)CC[NH+]5CCOCC5
Canonical_SMILES	O=C(c1ccc(c2c1cccc2)C)c1cn(c2c1cccc2)CC[NH+]1CCOCC1
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/p+1/fC26H27N2O2/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;6.9252,-2.1033,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;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;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;
Duplicates	ChEBI184072_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184072_p7.sdf