CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49224_s0 (14198)

Formula C₁₅H₂₄

MW 204.35

InChIKey PUWNTRHCKNHSAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.43

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.27216

PM7_Total_Energy_ev -2166.60808

PM7_Electronic_Energy_ev -16752.10397

PM7_Dipole_Debye 0.5119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev 1.517

PM7_COSMO_Area_square_ang 246.88

PM7_COSMO_Volue_cubic_ang 295.82

PM7_Electron_Affinity_ev -1.517

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -3.699

PM7_Electronigativity_ev 3.699

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.3115990222392637

OPENEYE_Name (4~{a}~{R},9~{a}~{S})-2,5,9,9-tetramethyl-3,4,4~{a},7,8,9~{a}-hexahydrobenzo[7]annulene

SMILES C1=C(C2CCC(=CC2C(CC1)(C)C)C)C

Canonical_SMILES CC1=C[C@H]2[C@@H](CC1)C(=CCCC2(C)C)C

InChI 1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3

InChI_3D 1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1

AuxInfo 1/0/N:13,12,14,15,5,1,6,8,7,2,4,3,10,9,11/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s5;s6;s2;s3s8s9;s7s9;s3;s4;s11;s11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.436,-.9143,0;3.0895,1.006,0;1.4241,-1.1362,0;3.9596,.4979,0;;3.9567,-.5076,0;.4384,.9159,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.429,1.1418,0;1.8162,-2.8417,0;4.8276,.9945,0;.6725,2.7199,0;2.8009,2.2283,0;.1242,-1.3052,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;4.4494,-.4226,0;4.1255,-.9782,0;-.0492,1.0264,0;.4381,1.4159,0;3.4033,-1.3897,0;2.7608,-1.387,0;2.6549,.2527,0;1.7691,-.2849,0;1.3289,-2.9537,0;2.3035,-2.7297,0;1.9282,-3.329,0;4.5793,1.4285,0;5.0759,.5605,0;5.2616,1.2428,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;2.4905,2.6202,0;3.1113,1.8363,0;3.1929,2.5387,0;

Duplicates ChEBI49224_s0;ChEBI49227;ChEBI49228;ChEBI49229;ChEBI49230

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49224_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49224_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49224_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	PUWNTRHCKNHSAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.43
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.27216
PM7_Total_Energy_ev	-2166.60808
PM7_Electronic_Energy_ev	-16752.10397
PM7_Dipole_Debye	0.5119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	1.517
PM7_COSMO_Area_square_ang	246.88
PM7_COSMO_Volue_cubic_ang	295.82
PM7_Electron_Affinity_ev	-1.517
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-3.699
PM7_Electronigativity_ev	3.699
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.3115990222392637
OPENEYE_Name	(4~{a}~{R},9~{a}~{S})-2,5,9,9-tetramethyl-3,4,4~{a},7,8,9~{a}-hexahydrobenzo[7]annulene
SMILES	C1=C(C2CCC(=CC2C(CC1)(C)C)C)C
Canonical_SMILES	CC1=C[C@H]2[C@@H](CC1)C(=CCCC2(C)C)C
InChI	1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3
InChI_3D	1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1
AuxInfo	1/0/N:13,12,14,15,5,1,6,8,7,2,4,3,10,9,11/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s5;s6;s2;s3s8s9;s7s9;s3;s4;s11;s11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.436,-.9143,0;3.0895,1.006,0;1.4241,-1.1362,0;3.9596,.4979,0;;3.9567,-.5076,0;.4384,.9159,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.429,1.1418,0;1.8162,-2.8417,0;4.8276,.9945,0;.6725,2.7199,0;2.8009,2.2283,0;.1242,-1.3052,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;4.4494,-.4226,0;4.1255,-.9782,0;-.0492,1.0264,0;.4381,1.4159,0;3.4033,-1.3897,0;2.7608,-1.387,0;2.6549,.2527,0;1.7691,-.2849,0;1.3289,-2.9537,0;2.3035,-2.7297,0;1.9282,-3.329,0;4.5793,1.4285,0;5.0759,.5605,0;5.2616,1.2428,0;.2217,2.5037,0;1.1234,2.936,0;.4564,3.1707,0;2.4905,2.6202,0;3.1113,1.8363,0;3.1929,2.5387,0;
Duplicates	ChEBI49224_s0;ChEBI49227;ChEBI49228;ChEBI49229;ChEBI49230
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49224_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49224_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49224_s0.sdf