CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16854 (13151)

Formula C₁₅H₂₄

MW 204.35

InChIKey NPNUFJAVOOONJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 4.61

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.212

PM7_Total_Energy_ev -2166.10661

PM7_Electronic_Energy_ev -16454.10296

PM7_Dipole_Debye 1.19209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev 1.179

PM7_COSMO_Area_square_ang 254.1

PM7_COSMO_Volue_cubic_ang 303.36

PM7_Electron_Affinity_ev -1.179

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 10.344

PM7_Global_Hardness_ev 5.172

PM7_Global_Softness_ev 0.19334880123743234

PM7_Chemical_Potential_ev -3.993

PM7_Electronigativity_ev 3.993

PM7_Back_Donation_Energy_ev -1.293

PM7_Electrophilicity_ev 1.5413813805104408

OPENEYE_Name (1~{R},4~{Z},9~{S})-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene

SMILES C1=C(CCC2C(C(=C)CC1)CC2(C)C)C

Canonical_SMILES C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

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

InChI_3D 1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

AuxInfo 1/0/N:13,4,14,15,5,1,7,6,8,9,2,3,10,11,12/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;s2;s3s5;s6;;s3s9;s8s10;s9s11;s2;s12;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;1.4406,-5.4198,0;-.8024,-4.3739,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-.6314,-4.8437,0;-.9735,-3.904,0;-1.2723,-4.5449,0;

Duplicates DB16854

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16854.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16854.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16854.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	NPNUFJAVOOONJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	4.61
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.212
PM7_Total_Energy_ev	-2166.10661
PM7_Electronic_Energy_ev	-16454.10296
PM7_Dipole_Debye	1.19209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	1.179
PM7_COSMO_Area_square_ang	254.1
PM7_COSMO_Volue_cubic_ang	303.36
PM7_Electron_Affinity_ev	-1.179
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	10.344
PM7_Global_Hardness_ev	5.172
PM7_Global_Softness_ev	0.19334880123743234
PM7_Chemical_Potential_ev	-3.993
PM7_Electronigativity_ev	3.993
PM7_Back_Donation_Energy_ev	-1.293
PM7_Electrophilicity_ev	1.5413813805104408
OPENEYE_Name	(1~{R},4~{Z},9~{S})-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene
SMILES	C1=C(CCC2C(C(=C)CC1)CC2(C)C)C
Canonical_SMILES	C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C
InChI	1/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3
InChI_3D	1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
AuxInfo	1/0/N:13,4,14,15,5,1,7,6,8,9,2,3,10,11,12/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;s2;s3s5;s6;;s3s9;s8s10;s9s11;s2;s12;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;1.4406,-5.4198,0;-.8024,-4.3739,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-.6314,-4.8437,0;-.9735,-3.904,0;-1.2723,-4.5449,0;
Duplicates	DB16854
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16854.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16854.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16854.sdf