CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33158 (10518)

Formula C₃₄H₂₀

MW 428.53

InChIKey GJOJDDYVYWHRJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 61

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 11.22

logP 9.4846

PSA 0

MR 148.91

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.892

PM7_Total_Energy_ev -4443.86506

PM7_Electronic_Energy_ev -45786.92423

PM7_Dipole_Debye 0.32261

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 371.65

PM7_COSMO_Volue_cubic_ang 514.71

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 2.970847100424328

OPENEYE_Name octacyclo[16.16.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{21,34}.0^{24,33}.0^{27,32}]tetratriaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(34),22,24(33),25,27,29,31-heptadecaene

SMILES c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6c(ccc7c6c8ccccc8cc7)cc5

Canonical_SMILES C1CCc2c(C1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1

InChI 1/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H

InChI_3D 1S/C34H24/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1,3,5,7,9-20H,2,4,6,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/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)(28,29)(30,31)(32,33)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d13;d14;;;d17;d18;d5s9;d6s10;s11s13;s12s14;s15s17;s16s18;s19s20;d7s21;d8s22;d23s28;d24s29;d25s30;d26s31;d27s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-1.9121,3.137,0;-1.0348,-.6107,0;-2.9059,2.5275,0;-.0123,1.192,0;-.8938,2.5795,0;-2.0745,-.0187,0;-2.8745,1.3712,0;-1.0576,2.9721,0;.1605,.8596,0;-2.0928,3.5617,0;.1821,-.3069,0;-4.2331,3.4062,0;-.7288,-2.0708,0;-5.2647,2.8038,0;-1.7349,-2.6758,0;-6.1571,.8049,0;-4.0195,-2.7569,0;-6.1436,-.3809,0;-5.0899,-2.134,0;-1.048,1.779,0;-.8673,1.4212,0;-3.1284,2.9602,0;-.8154,-.9077,0;-5.1392,1.4083,0;-3.0038,-2.1455,0;-5.1053,-.956,0;-2.0816,1.1755,0;-1.8601,.8188,0;-3.1239,1.7652,0;-1.7802,-.3302,0;-4.2182,1.0187,0;-3.0233,-.9715,0;-4.049,-.3998,0;.4355,-.2457,0;-1.9244,3.6368,0;-1.0309,-1.1107,0;-3.3455,2.7658,0;.4184,1.446,0;-.4666,2.8393,0;-2.506,-.2713,0;-3.3009,1.11,0;-.6263,3.2251,0;.5882,1.1186,0;-2.0949,4.0617,0;.6197,-.5488,0;-4.2693,3.9049,0;-.2847,-2.3006,0;-5.7091,3.033,0;-1.6985,-3.1745,0;-6.5929,1.0499,0;-4.0158,-3.2569,0;-6.5729,-.6372,0;-5.5217,-2.3861,0;

Duplicates ChEBI33158

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33158.sdf

Formula	C₃₄H₂₀
MW	428.53
InChIKey	GJOJDDYVYWHRJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	61
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	11.22
logP	9.4846
PSA	0
MR	148.91
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.892
PM7_Total_Energy_ev	-4443.86506
PM7_Electronic_Energy_ev	-45786.92423
PM7_Dipole_Debye	0.32261
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	371.65
PM7_COSMO_Volue_cubic_ang	514.71
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	2.970847100424328
OPENEYE_Name	octacyclo[16.16.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{21,34}.0^{24,33}.0^{27,32}]tetratriaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(34),22,24(33),25,27,29,31-heptadecaene
SMILES	c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6c(ccc7c6c8ccccc8cc7)cc5
Canonical_SMILES	C1CCc2c(C1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1
InChI	1/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H
InChI_3D	1S/C34H24/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1,3,5,7,9-20H,2,4,6,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34/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)(28,29)(30,31)(32,33)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d13;d14;;;d17;d18;d5s9;d6s10;s11s13;s12s14;s15s17;s16s18;s19s20;d7s21;d8s22;d23s28;d24s29;d25s30;d26s31;d27s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-1.9121,3.137,0;-1.0348,-.6107,0;-2.9059,2.5275,0;-.0123,1.192,0;-.8938,2.5795,0;-2.0745,-.0187,0;-2.8745,1.3712,0;-1.0576,2.9721,0;.1605,.8596,0;-2.0928,3.5617,0;.1821,-.3069,0;-4.2331,3.4062,0;-.7288,-2.0708,0;-5.2647,2.8038,0;-1.7349,-2.6758,0;-6.1571,.8049,0;-4.0195,-2.7569,0;-6.1436,-.3809,0;-5.0899,-2.134,0;-1.048,1.779,0;-.8673,1.4212,0;-3.1284,2.9602,0;-.8154,-.9077,0;-5.1392,1.4083,0;-3.0038,-2.1455,0;-5.1053,-.956,0;-2.0816,1.1755,0;-1.8601,.8188,0;-3.1239,1.7652,0;-1.7802,-.3302,0;-4.2182,1.0187,0;-3.0233,-.9715,0;-4.049,-.3998,0;.4355,-.2457,0;-1.9244,3.6368,0;-1.0309,-1.1107,0;-3.3455,2.7658,0;.4184,1.446,0;-.4666,2.8393,0;-2.506,-.2713,0;-3.3009,1.11,0;-.6263,3.2251,0;.5882,1.1186,0;-2.0949,4.0617,0;.6197,-.5488,0;-4.2693,3.9049,0;-.2847,-2.3006,0;-5.7091,3.033,0;-1.6985,-3.1745,0;-6.5929,1.0499,0;-4.0158,-3.2569,0;-6.5729,-.6372,0;-5.5217,-2.3861,0;
Duplicates	ChEBI33158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33158.sdf