CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48304 (13940)

Formula C₂₉H₁₈O

MW 382.46

InChIKey MNSDGJFEKUKHGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.38

logP 4.9737

PSA 17.07

MR 123.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.813

PM7_Total_Energy_ev -4097.79189

PM7_Electronic_Energy_ev -35876.01298

PM7_Dipole_Debye 3.56305

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.761

PM7_COSMO_Area_square_ang 384.7

PM7_COSMO_Volue_cubic_ang 459.72

PM7_Electron_Affinity_ev 1.761

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 3.9671309759547384

OPENEYE_Name 1,3-diphenylcyclopenta[l]phenanthren-2-one

SMILES c1ccc(cc1)C2=c3c4ccccc4c5ccccc5c3=C(C2=O)c6ccccc6

Canonical_SMILES O=C1C(=c2c(=C1c1ccccc1)c1ccccc1c1c2cccc1)c1ccccc1

InChI 1/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H

InChI_3D 1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H

AuxInfo 1/0/N:1,2,5,6,7,8,3,4,9,10,13,14,15,16,11,12,17,18,21,22,19,20,23,24,25,26,27,28,29,30/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12s19;d13s14;d15s16;d17s19;d18s20;s21;s22;s23d25;s24d26s27;s25s26;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:-.0437,5.1821,0;7.6366,-.3686,0;;3.4983,-2.0124,0;.921,5.4454,0;-.3036,4.2164,0;6.772,-.8711,0;7.6395,.6315,0;.0016,1.0152,0;4.3708,-1.505,0;.8719,-.5045,0;2.628,-1.5092,0;1.6331,4.7359,0;.4084,3.5069,0;5.9015,-.3685,0;6.769,1.1341,0;.88,1.516,0;4.367,-.5035,0;1.7445,-.0045,0;2.6286,-.506,0;1.3804,3.763,0;5.8956,.6366,0;1.751,1.0068,0;3.5001,-.0049,0;2.62,2.5278,0;4.38,1.5116,0;2.6236,1.5132,0;3.5,1.0035,0;4.38,2.5278,0;5.0871,3.2349,0;-.3979,5.535,0;8.0696,-.6186,0;-.4333,-.2495,0;3.4989,-2.5124,0;1.0489,5.9288,0;-.7866,4.0869,0;6.7728,-1.3711,0;8.0729,.8808,0;-.4305,1.2667,0;4.8047,-1.7535,0;.8708,-1.0045,0;2.1948,-1.7589,0;2.1154,4.8676,0;.2784,3.0241,0;5.4692,-.6198,0;6.7705,1.6341,0;.8827,2.016,0;4.7993,-.2523,0;

Duplicates ChEBI48304

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48304.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48304.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48304.sdf

Formula	C₂₉H₁₈O
MW	382.46
InChIKey	MNSDGJFEKUKHGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.38
logP	4.9737
PSA	17.07
MR	123.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.813
PM7_Total_Energy_ev	-4097.79189
PM7_Electronic_Energy_ev	-35876.01298
PM7_Dipole_Debye	3.56305
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.761
PM7_COSMO_Area_square_ang	384.7
PM7_COSMO_Volue_cubic_ang	459.72
PM7_Electron_Affinity_ev	1.761
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	3.9671309759547384
OPENEYE_Name	1,3-diphenylcyclopenta[l]phenanthren-2-one
SMILES	c1ccc(cc1)C2=c3c4ccccc4c5ccccc5c3=C(C2=O)c6ccccc6
Canonical_SMILES	O=C1C(=c2c(=C1c1ccccc1)c1ccccc1c1c2cccc1)c1ccccc1
InChI	1/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H
InChI_3D	1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H
AuxInfo	1/0/N:1,2,5,6,7,8,3,4,9,10,13,14,15,16,11,12,17,18,21,22,19,20,23,24,25,26,27,28,29,30/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12s19;d13s14;d15s16;d17s19;d18s20;s21;s22;s23d25;s24d26s27;s25s26;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:-.0437,5.1821,0;7.6366,-.3686,0;;3.4983,-2.0124,0;.921,5.4454,0;-.3036,4.2164,0;6.772,-.8711,0;7.6395,.6315,0;.0016,1.0152,0;4.3708,-1.505,0;.8719,-.5045,0;2.628,-1.5092,0;1.6331,4.7359,0;.4084,3.5069,0;5.9015,-.3685,0;6.769,1.1341,0;.88,1.516,0;4.367,-.5035,0;1.7445,-.0045,0;2.6286,-.506,0;1.3804,3.763,0;5.8956,.6366,0;1.751,1.0068,0;3.5001,-.0049,0;2.62,2.5278,0;4.38,1.5116,0;2.6236,1.5132,0;3.5,1.0035,0;4.38,2.5278,0;5.0871,3.2349,0;-.3979,5.535,0;8.0696,-.6186,0;-.4333,-.2495,0;3.4989,-2.5124,0;1.0489,5.9288,0;-.7866,4.0869,0;6.7728,-1.3711,0;8.0729,.8808,0;-.4305,1.2667,0;4.8047,-1.7535,0;.8708,-1.0045,0;2.1948,-1.7589,0;2.1154,4.8676,0;.2784,3.0241,0;5.4692,-.6198,0;6.7705,1.6341,0;.8827,2.016,0;4.7993,-.2523,0;
Duplicates	ChEBI48304
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48304.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48304.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48304.sdf