CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194387_s0_p7 (2536999)

Formula C₂₇H₃₄NO₃

MW 420.57

InChIKey JXKMXUANGCYJLV-JLTMHDPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.2934

PSA 39.97

MR 128.575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.06983

PM7_Total_Energy_ev -4839.93947

PM7_Electronic_Energy_ev -43077.97068

PM7_Dipole_Debye 18.71744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.431

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 463.79

PM7_COSMO_Volue_cubic_ang 541.06

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 10.431

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -7.069

PM7_Electronigativity_ev 7.069

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 7.431701516954194

OPENEYE_Name (2~{S})-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-6-(cyclopropylmethoxy)-5-methoxy-indan-1-one

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OCC5CC5

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCC1CC1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3/p+1/fC27H34NO3/h28H/q+1

InChI_3D 1S/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,15,16,17,18,19,20,26,14,7,6,25,27,23,10,22,9,21,8,12,11,13,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;s15;;;s17;s18;s13s14;s15s16;s17s18;;s10;s21s23;s22;s19s20s25;d13;s12s24;s11s27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.1597,-5.1355,0;1.1494,-5.0632,0;2.6946,-4.2502,0;1.6882,-4.214,0;-1.7718,4.1135,0;2.6309,-5.9851,0;1.6258,-5.9489,0;3.0402,-3.3042,0;1.4118,-3.2457,0;5.9896,-7.9548,0;6.7776,-7.3392,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;5.8491,-6.9628,0;;1.1723,-8.3168,0;-1.1275,3.3488,0;1.1236,-1.3417,0;4.1001,-6.9024,0;0,2.0104,0;4.0017,-3.0297,0;.7012,-7.4347,0;3.1007,-6.8678,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;3.6594,-5.1538,0;.6497,-5.0452,0;.948,-3.4324,0;1.1775,-2.804,0;6.2245,-8.3962,0;5.5141,-8.1097,0;7.0429,-6.9153,0;7.149,-7.6739,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5949,-2.324,0;5.9532,-6.4738,0;-.321,-.3833,0;1.6133,-8.0812,0;.7313,-8.5523,0;1.4078,-8.7578,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.0828,-7.4021,0;4.1174,-6.4027,0;.3221,2.3928,0;

Duplicates CHEMBL5194387_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p7.sdf

Formula	C₂₇H₃₄NO₃
MW	420.57
InChIKey	JXKMXUANGCYJLV-JLTMHDPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.2934
PSA	39.97
MR	128.575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.06983
PM7_Total_Energy_ev	-4839.93947
PM7_Electronic_Energy_ev	-43077.97068
PM7_Dipole_Debye	18.71744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.431
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	463.79
PM7_COSMO_Volue_cubic_ang	541.06
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	10.431
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-7.069
PM7_Electronigativity_ev	7.069
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	7.431701516954194
OPENEYE_Name	(2~{S})-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-6-(cyclopropylmethoxy)-5-methoxy-indan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OCC5CC5
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCC1CC1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3/p+1/fC27H34NO3/h28H/q+1
InChI_3D	1S/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,15,16,17,18,19,20,26,14,7,6,25,27,23,10,22,9,21,8,12,11,13,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;s15;;;s17;s18;s13s14;s15s16;s17s18;;s10;s21s23;s22;s19s20s25;d13;s12s24;s11s27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.1597,-5.1355,0;1.1494,-5.0632,0;2.6946,-4.2502,0;1.6882,-4.214,0;-1.7718,4.1135,0;2.6309,-5.9851,0;1.6258,-5.9489,0;3.0402,-3.3042,0;1.4118,-3.2457,0;5.9896,-7.9548,0;6.7776,-7.3392,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;5.8491,-6.9628,0;;1.1723,-8.3168,0;-1.1275,3.3488,0;1.1236,-1.3417,0;4.1001,-6.9024,0;0,2.0104,0;4.0017,-3.0297,0;.7012,-7.4347,0;3.1007,-6.8678,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;3.6594,-5.1538,0;.6497,-5.0452,0;.948,-3.4324,0;1.1775,-2.804,0;6.2245,-8.3962,0;5.5141,-8.1097,0;7.0429,-6.9153,0;7.149,-7.6739,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5949,-2.324,0;5.9532,-6.4738,0;-.321,-.3833,0;1.6133,-8.0812,0;.7313,-8.5523,0;1.4078,-8.7578,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.0828,-7.4021,0;4.1174,-6.4027,0;.3221,2.3928,0;
Duplicates	CHEMBL5194387_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p7.sdf