CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33168 (10524)

Formula C₃₈H₂₂

MW 478.59

InChIKey LKCSSGNXXHZCJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 9

Number_Bonds 68

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 12.49

logP 10.3714

PSA 0

MR 164.732

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.42835

PM7_Total_Energy_ev -4961.85719

PM7_Electronic_Energy_ev -55194.11405

PM7_Dipole_Debye 0.33308

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 394.58

PM7_COSMO_Volue_cubic_ang 569.89

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 2.960782843067257

OPENEYE_Name nonacyclo[20.16.0.0^{2,19}.0^{3,16}.0^{4,13}.0^{5,10}.0^{25,38}.0^{28,37}.0^{31,36}]octatriaconta-1(22),2(19),3(16),4(13),5,7,9,11,14,17,20,23,25(38),26,28(37),29,31,33,35-nonadecaene

SMILES c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6c(ccc7c6c8c(ccc9c8cccc9)cc7)cc5

Canonical_SMILES c1ccc2c(c1)CCc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2cccc1

InChI 1/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H

InChI_3D 1S/C38H24/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-9,11,13-22H,10,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/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)(31,32)(33,34)(35,36)(37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d13;d14;;;d17;d18;;d21;d5s9;d6s10;s11s13;s12s14;s15s17;s16s18;s19s21;s20s22;d7s23;d8s24;d25s31;d26s32;d27s33;d28s34;d29s35;d30s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-4.9008,2.471,0;-1.0348,-.6107,0;-4.8655,1.3125,0;-.0123,1.192,0;-3.9168,3.0746,0;-2.0745,-.0187,0;-3.8521,.7686,0;-1.0576,2.9721,0;-1.9121,3.137,0;-2.0928,3.5617,0;-.8938,2.5795,0;-4.2331,3.4062,0;.1605,.8596,0;-5.2647,2.8038,0;.1821,-.3069,0;-6.1571,.8049,0;-.7288,-2.0708,0;-6.1436,-.3809,0;-1.7349,-2.6758,0;-5.0899,-2.134,0;-4.0195,-2.7569,0;-1.048,1.779,0;-2.904,2.5255,0;-3.1284,2.9602,0;-.8673,1.4212,0;-5.1392,1.4083,0;-.8154,-.9077,0;-5.1053,-.956,0;-3.0038,-2.1455,0;-2.0816,1.1755,0;-2.8745,1.3712,0;-3.1239,1.7652,0;-1.8601,.8188,0;-4.2182,1.0187,0;-1.7802,-.3302,0;-4.049,-.3998,0;-3.0233,-.9715,0;.4355,-.2457,0;-5.3408,2.7085,0;-1.0309,-1.1107,0;-5.2906,1.0493,0;.4184,1.446,0;-3.9302,3.5744,0;-2.506,-.2713,0;-3.8371,.2688,0;-.6263,3.2251,0;-1.925,3.6368,0;-2.0949,4.0617,0;-.4666,2.8393,0;-4.2693,3.9049,0;.5882,1.1186,0;-5.7091,3.033,0;.6197,-.5488,0;-6.5929,1.0499,0;-.2847,-2.3006,0;-6.5729,-.6372,0;-1.6985,-3.1745,0;-5.5217,-2.3861,0;-4.0158,-3.2569,0;

Duplicates ChEBI33168

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33168.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33168.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33168.sdf

Formula	C₃₈H₂₂
MW	478.59
InChIKey	LKCSSGNXXHZCJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	9
Number_Bonds	68
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	12.49
logP	10.3714
PSA	0
MR	164.732
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.42835
PM7_Total_Energy_ev	-4961.85719
PM7_Electronic_Energy_ev	-55194.11405
PM7_Dipole_Debye	0.33308
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	394.58
PM7_COSMO_Volue_cubic_ang	569.89
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	2.960782843067257
OPENEYE_Name	nonacyclo[20.16.0.0^{2,19}.0^{3,16}.0^{4,13}.0^{5,10}.0^{25,38}.0^{28,37}.0^{31,36}]octatriaconta-1(22),2(19),3(16),4(13),5,7,9,11,14,17,20,23,25(38),26,28(37),29,31,33,35-nonadecaene
SMILES	c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6c(ccc7c6c8c(ccc9c8cccc9)cc7)cc5
Canonical_SMILES	c1ccc2c(c1)CCc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2cccc1
InChI	1/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H
InChI_3D	1S/C38H24/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-9,11,13-22H,10,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/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)(31,32)(33,34)(35,36)(37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;;;d13;d14;;;d17;d18;;d21;d5s9;d6s10;s11s13;s12s14;s15s17;s16s18;s19s21;s20s22;d7s23;d8s24;d25s31;d26s32;d27s33;d28s34;d29s35;d30s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-4.9008,2.471,0;-1.0348,-.6107,0;-4.8655,1.3125,0;-.0123,1.192,0;-3.9168,3.0746,0;-2.0745,-.0187,0;-3.8521,.7686,0;-1.0576,2.9721,0;-1.9121,3.137,0;-2.0928,3.5617,0;-.8938,2.5795,0;-4.2331,3.4062,0;.1605,.8596,0;-5.2647,2.8038,0;.1821,-.3069,0;-6.1571,.8049,0;-.7288,-2.0708,0;-6.1436,-.3809,0;-1.7349,-2.6758,0;-5.0899,-2.134,0;-4.0195,-2.7569,0;-1.048,1.779,0;-2.904,2.5255,0;-3.1284,2.9602,0;-.8673,1.4212,0;-5.1392,1.4083,0;-.8154,-.9077,0;-5.1053,-.956,0;-3.0038,-2.1455,0;-2.0816,1.1755,0;-2.8745,1.3712,0;-3.1239,1.7652,0;-1.8601,.8188,0;-4.2182,1.0187,0;-1.7802,-.3302,0;-4.049,-.3998,0;-3.0233,-.9715,0;.4355,-.2457,0;-5.3408,2.7085,0;-1.0309,-1.1107,0;-5.2906,1.0493,0;.4184,1.446,0;-3.9302,3.5744,0;-2.506,-.2713,0;-3.8371,.2688,0;-.6263,3.2251,0;-1.925,3.6368,0;-2.0949,4.0617,0;-.4666,2.8393,0;-4.2693,3.9049,0;.5882,1.1186,0;-5.7091,3.033,0;.6197,-.5488,0;-6.5929,1.0499,0;-.2847,-2.3006,0;-6.5729,-.6372,0;-1.6985,-3.1745,0;-5.5217,-2.3861,0;-4.0158,-3.2569,0;
Duplicates	ChEBI33168
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33168.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33168.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33168.sdf