CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180501_p0 (96320)

Formula C₂₈H₃₀N₂

MW 394.56

InChIKey DTZDSNQYNPNCPK-JYSGNSCJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 3.6924

PSA 33.22

MR 127.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 455.9917

PM7_Total_Energy_ev -4199.44598

PM7_Electronic_Energy_ev -38136.0632

PM7_Dipole_Debye 4.31292

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.854

PM7_LUMO_Energy_ev -7.106

PM7_COSMO_Area_square_ang 454.82

PM7_COSMO_Volue_cubic_ang 525.67

PM7_Electron_Affinity_ev 7.106

PM7_Ionization_Energy_ev 14.854

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -10.98

PM7_Electronigativity_ev 10.98

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 15.560196179659266

OPENEYE_Name benzhydryl-[2-(benzhydrylammonio)ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)[NH2+]CC[NH2+]C(c3ccccc3)c4ccccc4

Canonical_SMILES [NH2+](C(c1ccccc1)c1ccccc1)CC[NH2+]C(c1ccccc1)c1ccccc1

InChI 1/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/p+2/fC28H30N2/h29-30H/q+2

InChI_3D 1S/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,21,22,23,24,27,28,29,30/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s25;s21s22;s23s24;s25s27;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;/rC:;0,7.5208,0;-5,7.5208,0;-5,0,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-4.1325,7.0233,0;-5.8675,7.0233,0;-5.8675,.4975,0;-4.1325,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-4.1325,6.0181,0;-5.8675,6.0181,0;-5.8675,1.5027,0;-4.1325,1.5027,0;0,2.0104,0;0,5.5104,0;-5,5.5104,0;-5,2.0104,0;-2,3.7604,0;-3,3.7604,0;0,3.7604,0;-5,3.7604,0;-1,3.7604,0;-4,3.7604,0;0,-.5,0;0,8.0208,0;-5,8.0208,0;-5,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-3.6999,7.2739,0;-6.3002,7.2739,0;-6.3001,.2469,0;-3.6999,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-3.6988,5.7694,0;-6.3012,5.7694,0;-6.3012,1.7514,0;-3.6988,1.7514,0;-2,4.2604,0;-2,3.2604,0;-3,3.2604,0;-3,4.2604,0;.5,3.7604,0;-5.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-4,3.2604,0;-4,4.2604,0;

Duplicates ChEBI180501_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180501_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180501_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180501_p0.sdf

Formula	C₂₈H₃₀N₂
MW	394.56
InChIKey	DTZDSNQYNPNCPK-JYSGNSCJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	3.6924
PSA	33.22
MR	127.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	455.9917
PM7_Total_Energy_ev	-4199.44598
PM7_Electronic_Energy_ev	-38136.0632
PM7_Dipole_Debye	4.31292
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.854
PM7_LUMO_Energy_ev	-7.106
PM7_COSMO_Area_square_ang	454.82
PM7_COSMO_Volue_cubic_ang	525.67
PM7_Electron_Affinity_ev	7.106
PM7_Ionization_Energy_ev	14.854
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-10.98
PM7_Electronigativity_ev	10.98
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	15.560196179659266
OPENEYE_Name	benzhydryl-[2-(benzhydrylammonio)ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH2+]CC[NH2+]C(c3ccccc3)c4ccccc4
Canonical_SMILES	[NH2+](C(c1ccccc1)c1ccccc1)CC[NH2+]C(c1ccccc1)c1ccccc1
InChI	1/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/p+2/fC28H30N2/h29-30H/q+2
InChI_3D	1S/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,21,22,23,24,27,28,29,30/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s25;s21s22;s23s24;s25s27;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;/rC:;0,7.5208,0;-5,7.5208,0;-5,0,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-4.1325,7.0233,0;-5.8675,7.0233,0;-5.8675,.4975,0;-4.1325,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-4.1325,6.0181,0;-5.8675,6.0181,0;-5.8675,1.5027,0;-4.1325,1.5027,0;0,2.0104,0;0,5.5104,0;-5,5.5104,0;-5,2.0104,0;-2,3.7604,0;-3,3.7604,0;0,3.7604,0;-5,3.7604,0;-1,3.7604,0;-4,3.7604,0;0,-.5,0;0,8.0208,0;-5,8.0208,0;-5,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-3.6999,7.2739,0;-6.3002,7.2739,0;-6.3001,.2469,0;-3.6999,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-3.6988,5.7694,0;-6.3012,5.7694,0;-6.3012,1.7514,0;-3.6988,1.7514,0;-2,4.2604,0;-2,3.2604,0;-3,3.2604,0;-3,4.2604,0;.5,3.7604,0;-5.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-4,3.2604,0;-4,4.2604,0;
Duplicates	ChEBI180501_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180501_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180501_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180501_p0.sdf