CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180536_p0 (96352)

Formula C₂₃H₃₀N₂O₅

MW 414.5

InChIKey RYENLSMHLCNXJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.1661

PSA 80.59

MR 121.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.06145

PM7_Total_Energy_ev -5077.05859

PM7_Electronic_Energy_ev -46070.03491

PM7_Dipole_Debye 2.78529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 416.97

PM7_COSMO_Volue_cubic_ang 504.61

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.549496621202728

OPENEYE_Name methyl (~{E})-2-[(2~{S},3~{S},5~{R},7~{a}~{S},12~{b}~{S})-3-ethyl-7~{a}-hydroxy-8-methoxy-2,3,4,6,7,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate

SMILES c1cc2c(c(c1)OC)C3(C(=N2)C4CC(C(CN4CC3)CC)C(=COC)C(=O)OC)O

Canonical_SMILES CO/C=C([C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC

InChI 1/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3

InChI_3D 1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1

AuxInfo 1/0/N:19,21,20,22,23,1,2,3,11,13,12,14,8,17,16,9,5,15,6,4,7,10,18,24,25,26,27,29,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w8;s9;;;s11;;s7s12;s9s12;s14s16;s4s7s11;;;;;s17s19;s5d7;s13s14s15;d10;s18;s6s20;s8s21;s10s22;s1;s2;s3;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-6.1103,-1.5144,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-4.3605,-2.5303,0;-4.3573,-1.5169,0;-5.2332,-3.0344,0;-2.6075,-1.5147,0;-2.9964,1.6486,0;-2.013,1.8299,0;-1.6783,2.7723,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-.8777,.4982,0;;-2.6094,-2.5281,0;1.5302,1.3118,0;-6.0973,-4.5355,0;-4.6286,2.2283,0;-.3603,3.896,0;.5885,1.6481,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-2.3271,3.5333,0;-3.0619,-4.2186,0;-5.2319,-4.0344,0;-3.6452,2.4096,0;-.6949,2.9536,0;-6.5433,-1.2643,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-3.1638,1.1774,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-.5592,.8836,0;.4928,-.0844,0;1.6984,1.7827,0;1.3621,.8409,0;2.0011,1.1437,0;-5.8467,-4.9682,0;-6.3478,-4.1029,0;-6.5299,-4.7861,0;-4.7193,2.72,0;-4.5379,1.7366,0;-5.1203,2.1376,0;.1109,3.7286,0;-.8314,4.0633,0;-.1929,4.3671,0;.7566,2.119,0;.1176,1.8162,0;-3.5449,-4.3481,0;

Duplicates ChEBI180536_p0;ChEBI182588_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180536_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180536_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180536_p0.sdf

Formula	C₂₃H₃₀N₂O₅
MW	414.5
InChIKey	RYENLSMHLCNXJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.1661
PSA	80.59
MR	121.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.06145
PM7_Total_Energy_ev	-5077.05859
PM7_Electronic_Energy_ev	-46070.03491
PM7_Dipole_Debye	2.78529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	416.97
PM7_COSMO_Volue_cubic_ang	504.61
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.549496621202728
OPENEYE_Name	methyl (~{E})-2-[(2~{S},3~{S},5~{R},7~{a}~{S},12~{b}~{S})-3-ethyl-7~{a}-hydroxy-8-methoxy-2,3,4,6,7,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate
SMILES	c1cc2c(c(c1)OC)C3(C(=N2)C4CC(C(CN4CC3)CC)C(=COC)C(=O)OC)O
Canonical_SMILES	CO/C=C([C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC
InChI	1/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3
InChI_3D	1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1
AuxInfo	1/0/N:19,21,20,22,23,1,2,3,11,13,12,14,8,17,16,9,5,15,6,4,7,10,18,24,25,26,27,29,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w8;s9;;;s11;;s7s12;s9s12;s14s16;s4s7s11;;;;;s17s19;s5d7;s13s14s15;d10;s18;s6s20;s8s21;s10s22;s1;s2;s3;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-6.1103,-1.5144,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-4.3605,-2.5303,0;-4.3573,-1.5169,0;-5.2332,-3.0344,0;-2.6075,-1.5147,0;-2.9964,1.6486,0;-2.013,1.8299,0;-1.6783,2.7723,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;-.8564,-2.5285,0;.0037,-1.0053,0;-1.7353,-1.0096,0;-.8777,.4982,0;;-2.6094,-2.5281,0;1.5302,1.3118,0;-6.0973,-4.5355,0;-4.6286,2.2283,0;-.3603,3.896,0;.5885,1.6481,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-2.3271,3.5333,0;-3.0619,-4.2186,0;-5.2319,-4.0344,0;-3.6452,2.4096,0;-.6949,2.9536,0;-6.5433,-1.2643,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-3.1638,1.1774,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;.4958,-.9167,0;.1764,-1.4745,0;-1.3033,-.7578,0;-.5592,.8836,0;.4928,-.0844,0;1.6984,1.7827,0;1.3621,.8409,0;2.0011,1.1437,0;-5.8467,-4.9682,0;-6.3478,-4.1029,0;-6.5299,-4.7861,0;-4.7193,2.72,0;-4.5379,1.7366,0;-5.1203,2.1376,0;.1109,3.7286,0;-.8314,4.0633,0;-.1929,4.3671,0;.7566,2.119,0;.1176,1.8162,0;-3.5449,-4.3481,0;
Duplicates	ChEBI180536_p0;ChEBI182588_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180536_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180536_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180536_p0.sdf