CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183471_p7 (98284)

Formula C₂₉H₃₀NO₂

MW 424.56

InChIKey CCGCELJTKBBTMD-INBRLVHSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.81

logP 6.7227

PSA 30.74

MR 136.633

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.39362

PM7_Total_Energy_ev -4736.59376

PM7_Electronic_Energy_ev -45721.6051

PM7_Dipole_Debye 8.98242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.803

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 449.84

PM7_COSMO_Volue_cubic_ang 553.95

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 11.803

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -7.756

PM7_Electronigativity_ev 7.756

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 7.432114652829256

OPENEYE_Name [2-[(1~{Z})-4,4-diphenyl-1-piperidin-1-ium-1-yl-buta-1,3-dienyl]phenyl] acetate

SMILES c1ccc(cc1)C(=CC=C(c2ccccc2OC(=O)C)[NH+]3CCCCC3)c4ccccc4

Canonical_SMILES CC(=O)Oc1ccccc1/C(=C/C=C(c1ccccc1)c1ccccc1)/[NH+]1CCCCC1

InChI 1/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3/p+1/fC29H30NO2/h30H/q+1

InChI_3D 1S/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3/p+1/b28-20-

AuxInfo 1/1/N:29,1,2,24,3,4,5,6,7,8,25,26,9,10,11,12,13,14,19,20,27,28,23,15,16,21,17,22,18,30,31,32/E:(2,3)(5,6,7,8)(11,12)(13,14,15,16)(21,22)(24,25)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s19;s15s16d19;s17w20;;;s24;s24;s25;s26;s23;s22s27s28;d23;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;/rC:-5.0199,.2262,0;-5.6803,6.0647,0;-5.6664,.9892,0;-4.0349,.399,0;-4.6963,6.2431,0;-6.0232,5.1253,0;-1.0971,5.9964,0;-.1137,6.1777,0;-5.3245,1.9344,0;-3.693,1.3442,0;-4.0487,5.4744,0;-5.3756,4.3565,0;-1.4373,5.056,0;.5362,5.4109,0;-4.336,2.1167,0;-4.385,4.5271,0;-.7873,4.2891,0;.2027,4.4627,0;-2.7563,3.938,0;-2.112,3.1732,0;-3.7407,3.7624,0;-1.1275,3.3488,0;1.8332,3.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4797,3.1154,0;0,2.0104,0;2.1706,4.8197,0;.8493,3.6998,0;-5.19,-.244,0;-6.0025,6.447,0;-6.1585,.9006,0;-3.7133,.0161,0;-4.5269,6.7135,0;-6.5156,5.0382,0;-1.4204,6.3778,0;.0543,6.6487,0;-5.6478,2.3158,0;-3.2005,1.4306,0;-3.5567,5.5636,0;-5.5471,3.8868,0;-1.9294,4.9674,0;1.0279,5.5016,0;-2.5862,4.4081,0;-2.2821,2.703,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.0983,2.7922,0;2.803,2.734,0;2.8612,3.4387,0;.3221,2.3928,0;

Duplicates ChEBI183471_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p7.sdf

Formula	C₂₉H₃₀NO₂
MW	424.56
InChIKey	CCGCELJTKBBTMD-INBRLVHSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.81
logP	6.7227
PSA	30.74
MR	136.633
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.39362
PM7_Total_Energy_ev	-4736.59376
PM7_Electronic_Energy_ev	-45721.6051
PM7_Dipole_Debye	8.98242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.803
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	449.84
PM7_COSMO_Volue_cubic_ang	553.95
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	11.803
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-7.756
PM7_Electronigativity_ev	7.756
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	7.432114652829256
OPENEYE_Name	[2-[(1~{Z})-4,4-diphenyl-1-piperidin-1-ium-1-yl-buta-1,3-dienyl]phenyl] acetate
SMILES	c1ccc(cc1)C(=CC=C(c2ccccc2OC(=O)C)[NH+]3CCCCC3)c4ccccc4
Canonical_SMILES	CC(=O)Oc1ccccc1/C(=C/C=C(c1ccccc1)c1ccccc1)/[NH+]1CCCCC1
InChI	1/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3/p+1/fC29H30NO2/h30H/q+1
InChI_3D	1S/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3/p+1/b28-20-
AuxInfo	1/1/N:29,1,2,24,3,4,5,6,7,8,25,26,9,10,11,12,13,14,19,20,27,28,23,15,16,21,17,22,18,30,31,32/E:(2,3)(5,6,7,8)(11,12)(13,14,15,16)(21,22)(24,25)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s19;s15s16d19;s17w20;;;s24;s24;s25;s26;s23;s22s27s28;d23;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;/rC:-5.0199,.2262,0;-5.6803,6.0647,0;-5.6664,.9892,0;-4.0349,.399,0;-4.6963,6.2431,0;-6.0232,5.1253,0;-1.0971,5.9964,0;-.1137,6.1777,0;-5.3245,1.9344,0;-3.693,1.3442,0;-4.0487,5.4744,0;-5.3756,4.3565,0;-1.4373,5.056,0;.5362,5.4109,0;-4.336,2.1167,0;-4.385,4.5271,0;-.7873,4.2891,0;.2027,4.4627,0;-2.7563,3.938,0;-2.112,3.1732,0;-3.7407,3.7624,0;-1.1275,3.3488,0;1.8332,3.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4797,3.1154,0;0,2.0104,0;2.1706,4.8197,0;.8493,3.6998,0;-5.19,-.244,0;-6.0025,6.447,0;-6.1585,.9006,0;-3.7133,.0161,0;-4.5269,6.7135,0;-6.5156,5.0382,0;-1.4204,6.3778,0;.0543,6.6487,0;-5.6478,2.3158,0;-3.2005,1.4306,0;-3.5567,5.5636,0;-5.5471,3.8868,0;-1.9294,4.9674,0;1.0279,5.5016,0;-2.5862,4.4081,0;-2.2821,2.703,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.0983,2.7922,0;2.803,2.734,0;2.8612,3.4387,0;.3221,2.3928,0;
Duplicates	ChEBI183471_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p7.sdf