CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI799 (201)

Formula C₁₉H₂₄O₃

MW 300.4

InChIKey XRCFMDPVHKVRDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.2664

PSA 51.21

MR 84.597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.03979

PM7_Total_Energy_ev -3543.97005

PM7_Electronic_Energy_ev -28883.72575

PM7_Dipole_Debye 4.32498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 301.77

PM7_COSMO_Volue_cubic_ang 375.49

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.7522379912663757

OPENEYE_Name (8~{R},9~{S},10~{S},13~{S},14~{S})-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C=O)C

Canonical_SMILES O=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

InChI 1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3

InChI_3D 1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1

AuxInfo 1/0/N:19,6,9,11,8,7,12,13,10,1,5,2,3,14,15,16,4,18,17,22,20,21/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;s8;;s12;s9;s11s14;s12s14;s2s5s10s16;s4s13s15;s18;d3;d4;d5;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;.8686,.5076,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;.8663,-.4924,0;.8677,-.9977,0;.4362,.7586,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI799

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI799.sdf

Formula	C₁₉H₂₄O₃
MW	300.4
InChIKey	XRCFMDPVHKVRDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.2664
PSA	51.21
MR	84.597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.03979
PM7_Total_Energy_ev	-3543.97005
PM7_Electronic_Energy_ev	-28883.72575
PM7_Dipole_Debye	4.32498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	301.77
PM7_COSMO_Volue_cubic_ang	375.49
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.7522379912663757
OPENEYE_Name	(8~{R},9~{S},10~{S},13~{S},14~{S})-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C=O)C
Canonical_SMILES	O=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI	1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3
InChI_3D	1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1
AuxInfo	1/0/N:19,6,9,11,8,7,12,13,10,1,5,2,3,14,15,16,4,18,17,22,20,21/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;s8;;s12;s9;s11s14;s12s14;s2s5s10s16;s4s13s15;s18;d3;d4;d5;s1;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;.8686,.5076,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;5.2185,4.0279,0;.8663,-.4924,0;.8677,-.9977,0;.4362,.7586,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI799.sdf