CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6956_p7 (3164)

Formula C₂₃H₃₁N₂O₄

MW 399.51

InChIKey LELBFTMXCIIKKX-LHDMTFIDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.9772

PSA 64.99

MR 117.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.78868

PM7_Total_Energy_ev -4790.35185

PM7_Electronic_Energy_ev -43277.87818

PM7_Dipole_Debye 6.57921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.688

PM7_LUMO_Energy_ev -3.105

PM7_COSMO_Area_square_ang 420.2

PM7_COSMO_Volue_cubic_ang 492.51

PM7_Electron_Affinity_ev 3.105

PM7_Ionization_Energy_ev 10.688

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -6.8965

PM7_Electronigativity_ev 6.8965

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 6.272149841751286

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

SMILES c1cc2c(c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)C(=COC)C(=O)OC)c(c1)OC

Canonical_SMILES CO/C=C([C@H]1C[C@@H]2[N@@H+](C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC

InChI 1/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/fC23H31N2O4/h25H/q+1

InChI_3D 1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1

AuxInfo 1/1/N:19,21,20,22,23,1,2,3,12,14,13,15,9,18,5,17,10,6,16,7,4,8,11,24,25,26,28,27,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d4;d3s4;d5;;w9;s10;s5;;s12;;s8s13;s10s13;s15s17;;;;;s18s19;s6s8;s14s15s16;d11;s7s20;s9s21;s11s22;s1;s2;s3;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:-6.1103,-1.5144,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-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;;2.7105,-.4643,0;-4.3652,-4.5333,0;-4.6286,2.2283,0;-1.9924,4.4756,0;1.7249,-.2954,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-.6949,2.9536,0;-5.2319,-4.0344,0;-3.6452,2.4096,0;-2.3271,3.5333,0;-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;.1681,.4709,0;2.7949,.0286,0;2.6261,-.9571,0;3.2034,-.5487,0;-4.1158,-4.0999,0;-4.6146,-4.9666,0;-3.9319,-4.7827,0;-4.7193,2.72,0;-4.5379,1.7366,0;-5.1203,2.1376,0;-2.4636,4.643,0;-1.5213,4.3083,0;-1.8251,4.9468,0;1.8093,.1974,0;1.6405,-.7883,0;-3.4911,-.5017,0;-1.295,-1.7621,0;

Duplicates ChEBI6956_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6956_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6956_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6956_p7.sdf

Formula	C₂₃H₃₁N₂O₄
MW	399.51
InChIKey	LELBFTMXCIIKKX-LHDMTFIDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.9772
PSA	64.99
MR	117.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.78868
PM7_Total_Energy_ev	-4790.35185
PM7_Electronic_Energy_ev	-43277.87818
PM7_Dipole_Debye	6.57921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.688
PM7_LUMO_Energy_ev	-3.105
PM7_COSMO_Area_square_ang	420.2
PM7_COSMO_Volue_cubic_ang	492.51
PM7_Electron_Affinity_ev	3.105
PM7_Ionization_Energy_ev	10.688
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-6.8965
PM7_Electronigativity_ev	6.8965
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	6.272149841751286
OPENEYE_Name	methyl (~{E})-2-[(2~{S},3~{S},5~{R},12~{b}~{S})-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12~{b}-octahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxy-prop-2-enoate
SMILES	c1cc2c(c3c([nH]2)C4CC(C(C[NH+]4CC3)CC)C(=COC)C(=O)OC)c(c1)OC
Canonical_SMILES	CO/C=C([C@H]1C[C@@H]2[N@@H+](C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC
InChI	1/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/fC23H31N2O4/h25H/q+1
InChI_3D	1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1
AuxInfo	1/1/N:19,21,20,22,23,1,2,3,12,14,13,15,9,18,5,17,10,6,16,7,4,8,11,24,25,26,28,27,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d4;d3s4;d5;;w9;s10;s5;;s12;;s8s13;s10s13;s15s17;;;;;s18s19;s6s8;s14s15s16;d11;s7s20;s9s21;s11s22;s1;s2;s3;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:-6.1103,-1.5144,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-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;;2.7105,-.4643,0;-4.3652,-4.5333,0;-4.6286,2.2283,0;-1.9924,4.4756,0;1.7249,-.2954,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-.6949,2.9536,0;-5.2319,-4.0344,0;-3.6452,2.4096,0;-2.3271,3.5333,0;-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;.1681,.4709,0;2.7949,.0286,0;2.6261,-.9571,0;3.2034,-.5487,0;-4.1158,-4.0999,0;-4.6146,-4.9666,0;-3.9319,-4.7827,0;-4.7193,2.72,0;-4.5379,1.7366,0;-5.1203,2.1376,0;-2.4636,4.643,0;-1.5213,4.3083,0;-1.8251,4.9468,0;1.8093,.1974,0;1.6405,-.7883,0;-3.4911,-.5017,0;-1.295,-1.7621,0;
Duplicates	ChEBI6956_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6956_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6956_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6956_p7.sdf