CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20653 (7253)

Formula C₁₈H₃₀

MW 246.43

InChIKey GRXPVLPQNMUNNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

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 7.27

logP 5.4192

PSA 0

MR 79.924

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.67116

PM7_Total_Energy_ev -2617.72217

PM7_Electronic_Energy_ev -22557.56978

PM7_Dipole_Debye 0.09974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 3.601

PM7_COSMO_Area_square_ang 283.99

PM7_COSMO_Volue_cubic_ang 345.65

PM7_Electron_Affinity_ev -3.601

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 13.656

PM7_Global_Hardness_ev 6.828

PM7_Global_Softness_ev 0.14645577035735208

PM7_Chemical_Potential_ev -3.227

PM7_Electronigativity_ev 3.227

PM7_Back_Donation_Energy_ev -1.707

PM7_Electrophilicity_ev 0.7625607059168131

OPENEYE_Name (5~{R},8~{R},9~{R},10~{S},13~{S},14~{S})-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

SMILES C1CCC2C(C1)CCC3C2CCC4(C3CCC4)C

Canonical_SMILES C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@H]1CCCC[C@@H]1CC2

InChI 1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3

InChI_3D 1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17/rA:48cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;;s7;;s3;s9;s4s7;s5s12;s8;s9s13s14;s6s14;s10s11s16;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;4.8965,3.4102,0;5.5408,3.4103,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;2.1697,.7572,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI20653;ChEBI20670

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20653.sdf

Formula	C₁₈H₃₀
MW	246.43
InChIKey	GRXPVLPQNMUNNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
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	7.27
logP	5.4192
PSA	0
MR	79.924
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.67116
PM7_Total_Energy_ev	-2617.72217
PM7_Electronic_Energy_ev	-22557.56978
PM7_Dipole_Debye	0.09974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	3.601
PM7_COSMO_Area_square_ang	283.99
PM7_COSMO_Volue_cubic_ang	345.65
PM7_Electron_Affinity_ev	-3.601
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	13.656
PM7_Global_Hardness_ev	6.828
PM7_Global_Softness_ev	0.14645577035735208
PM7_Chemical_Potential_ev	-3.227
PM7_Electronigativity_ev	3.227
PM7_Back_Donation_Energy_ev	-1.707
PM7_Electrophilicity_ev	0.7625607059168131
OPENEYE_Name	(5~{R},8~{R},9~{R},10~{S},13~{S},14~{S})-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILES	C1CCC2C(C1)CCC3C2CCC4(C3CCC4)C
Canonical_SMILES	C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@H]1CCCC[C@@H]1CC2
InChI	1/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3
InChI_3D	1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17/rA:48cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;;s7;;s3;s9;s4s7;s5s12;s8;s9s13s14;s6s14;s10s11s16;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;4.8965,3.4102,0;5.5408,3.4103,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;2.1697,.7572,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI20653;ChEBI20670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20653.sdf