CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37925_s0 (12194)

Formula C₁₉H₃₀

MW 258.45

InChIKey NXQOQNROJJFYCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 52

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 6.93

logP 5.5853

PSA 0

MR 83.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.27887

PM7_Total_Energy_ev -2739.79028

PM7_Electronic_Energy_ev -24292.55478

PM7_Dipole_Debye 0.461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev 1.245

PM7_COSMO_Area_square_ang 285.34

PM7_COSMO_Volue_cubic_ang 356.19

PM7_Electron_Affinity_ev -1.245

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -4.1075

PM7_Electronigativity_ev 4.1075

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 1.5760444885567493

OPENEYE_Name (5~{S},8~{S},9~{R},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthrene

SMILES C1=CC2(CCC3C(C2C1)CCC4C3(CCCC4)C)C

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

InChI 1/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3

InChI_3D 1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16-,17+,18+,19+/m0/s1

AuxInfo 1/0/N:18,19,4,5,1,6,3,7,8,9,2,11,10,13,14,12,15,16,17/rA:49cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;;s7;;s9;s5;s3;s6s7;s8s12;s9s14;s2s10s12;s11s13s15;s16;s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:6.0928,2.5162,0;5.2187,3.0279,0;6.0915,1.5061,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;6.5267,2.7646,0;5.2186,3.5279,0;6.5915,1.5055,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;

Duplicates ChEBI37925_s0;ChEBI37927

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37925_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37925_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37925_s0.sdf

Formula	C₁₉H₃₀
MW	258.45
InChIKey	NXQOQNROJJFYCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	52
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	6.93
logP	5.5853
PSA	0
MR	83.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.27887
PM7_Total_Energy_ev	-2739.79028
PM7_Electronic_Energy_ev	-24292.55478
PM7_Dipole_Debye	0.461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	1.245
PM7_COSMO_Area_square_ang	285.34
PM7_COSMO_Volue_cubic_ang	356.19
PM7_Electron_Affinity_ev	-1.245
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-4.1075
PM7_Electronigativity_ev	4.1075
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	1.5760444885567493
OPENEYE_Name	(5~{S},8~{S},9~{R},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1=CC2(CCC3C(C2C1)CCC4C3(CCCC4)C)C
Canonical_SMILES	C[C@@]12C=CC[C@H]2[C@@H]2[C@@H](CC1)[C@]1(C)CCCC[C@H]1CC2
InChI	1/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3
InChI_3D	1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16-,17+,18+,19+/m0/s1
AuxInfo	1/0/N:18,19,4,5,1,6,3,7,8,9,2,11,10,13,14,12,15,16,17/rA:49cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;;s7;;s9;s5;s3;s6s7;s8s12;s9s14;s2s10s12;s11s13s15;s16;s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:6.0928,2.5162,0;5.2187,3.0279,0;6.0915,1.5061,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;6.5267,2.7646,0;5.2186,3.5279,0;6.5915,1.5055,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;
Duplicates	ChEBI37925_s0;ChEBI37927
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37925_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37925_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37925_s0.sdf