CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105832_p7 (6078)

Formula C₂₃H₃₁N₂O₃

MW 383.51

InChIKey YWMUYJBJRKBEOX-UJUVRMOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.979

PSA 44.9

MR 116.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.09052

PM7_Total_Energy_ev -4495.03992

PM7_Electronic_Energy_ev -41238.422

PM7_Dipole_Debye 5.93237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev -3.08

PM7_COSMO_Area_square_ang 404.19

PM7_COSMO_Volue_cubic_ang 483.71

PM7_Electron_Affinity_ev 3.08

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -6.9765

PM7_Electronigativity_ev 6.9765

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 6.245547574746568

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

SMILES c1ccc2c(c1)c3c(n2C)C4CC(C(C[NH+]4CC3)CC)C(=COC)C(=O)OC

Canonical_SMILES CO/C=C([C@H]1C[C@H]2[N@H+](C[C@@H]1CC)CCc1c2n(C)c2c1cccc2)/C(=O)OC

InChI 1/C23H30N2O3/c1-5-15-13-25-11-10-17-16-8-6-7-9-20(16)24(2)22(17)21(25)12-18(15)19(14-27-3)23(26)28-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/p+1/fC23H31N2O3/h25H/q+1

InChI_3D 1S/C23H30N2O3/c1-5-15-13-25-11-10-17-16-8-6-7-9-20(16)24(2)22(17)21(25)12-18(15)19(14-27-3)23(26)28-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/p+1/b19-14+/t15-,18-,21+/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,4,12,14,13,15,9,18,5,6,17,10,7,16,8,11,24,25,26,27,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s10;s6;;s12;;s8s13;s10s13;s15s17;;;;;s18s19;s7s8s20;s14s15s16;d11;s9s21;s11s22;s1;s2;s3;s4;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;s25;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-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;;1.5302,1.3118,0;-3.4932,-.0017,0;-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;-3.6452,2.4096,0;-.6949,2.9536,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-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;-3.9932,-.0038,0;-2.9932,.0004,0;-3.4953,.4983,0;-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;-1.295,-1.7621,0;

Duplicates CHEMBL105832_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105832_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105832_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105832_p7.sdf

Formula	C₂₃H₃₁N₂O₃
MW	383.51
InChIKey	YWMUYJBJRKBEOX-UJUVRMOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.979
PSA	44.9
MR	116.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.09052
PM7_Total_Energy_ev	-4495.03992
PM7_Electronic_Energy_ev	-41238.422
PM7_Dipole_Debye	5.93237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	-3.08
PM7_COSMO_Area_square_ang	404.19
PM7_COSMO_Volue_cubic_ang	483.71
PM7_Electron_Affinity_ev	3.08
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-6.9765
PM7_Electronigativity_ev	6.9765
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	6.245547574746568
OPENEYE_Name	methyl (~{E})-2-[(2~{S},3~{R},5~{S},12~{b}~{R})-3-ethyl-12-methyl-1,2,3,4,5,6,7,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxy-prop-2-enoate
SMILES	c1ccc2c(c1)c3c(n2C)C4CC(C(C[NH+]4CC3)CC)C(=COC)C(=O)OC
Canonical_SMILES	CO/C=C([C@H]1C[C@H]2[N@H+](C[C@@H]1CC)CCc1c2n(C)c2c1cccc2)/C(=O)OC
InChI	1/C23H30N2O3/c1-5-15-13-25-11-10-17-16-8-6-7-9-20(16)24(2)22(17)21(25)12-18(15)19(14-27-3)23(26)28-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/p+1/fC23H31N2O3/h25H/q+1
InChI_3D	1S/C23H30N2O3/c1-5-15-13-25-11-10-17-16-8-6-7-9-20(16)24(2)22(17)21(25)12-18(15)19(14-27-3)23(26)28-4/h6-9,14-15,18,21H,5,10-13H2,1-4H3/p+1/b19-14+/t15-,18-,21+/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,4,12,14,13,15,9,18,5,6,17,10,7,16,8,11,24,25,26,27,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s10;s6;;s12;;s8s13;s10s13;s15s17;;;;;s18s19;s7s8s20;s14s15s16;d11;s9s21;s11s22;s1;s2;s3;s4;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;s25;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-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;;1.5302,1.3118,0;-3.4932,-.0017,0;-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;-3.6452,2.4096,0;-.6949,2.9536,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-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;-3.9932,-.0038,0;-2.9932,.0004,0;-3.4953,.4983,0;-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;-1.295,-1.7621,0;
Duplicates	CHEMBL105832_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105832_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105832_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105832_p7.sdf