CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192836_p0 (2535279)

Formula C₂₈H₃₀N₂O₃

MW 442.56

InChIKey OXXQPGWECWUPTQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 6.2005

PSA 63.49

MR 132.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.1199

PM7_Total_Energy_ev -5101.53939

PM7_Electronic_Energy_ev -47170.79273

PM7_Dipole_Debye 3.59578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 468.8

PM7_COSMO_Volue_cubic_ang 559.93

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.617526099426386

OPENEYE_Name 1-benzyl-6-isopropyl-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid

SMILES c1ccc(cc1)Cn2c3cc(ccc3c(c2C(=O)O)CNCc4cccc(c4)OC)C(C)C

Canonical_SMILES COc1cccc(c1)CNCc1c(C(=O)O)n(c2c1ccc(c2)C(C)C)Cc1ccccc1

InChI 1/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)

AuxInfo 1/1/N:22,23,24,1,2,3,4,6,7,8,10,9,5,12,11,26,27,25,28,14,16,15,19,13,17,18,20,21,30,29,31,32,33/E:(1,2)(5,6)(8,9)(31,32)/F:22,23,24,1,2,3,4,6,7,8,10,9,5,12,11,26,27,25,28,14,16,15,19,13,17,18,20,21,30,29,32,31,33/E:(1,2)(5,6)(8,9)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s9d11;s8d12;s13;s11d13;d10s12;d17;s20;;;;s14;s16;s17;s15s22s23;s18s20s25;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s32;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;.3225,-4.2345,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;.9949,-3.4943,0;;.6317,-5.191,0;.868,1.5138,0;2.2826,-4.6573,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;1.6133,-5.4073,0;3.2858,.5023,0;4.2858,.5024,0;-1.3649,.6357,0;-.3701,2.3707,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;-.8675,1.5032,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;1.9209,-6.3588,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.1662,-4.1291,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;.8411,-3.0186,0;-.4327,-.2506,0;.2955,-5.5611,0;.868,2.0138,0;2.7718,-4.7606,0;-.9312,.387,0;-1.7987,.8845,0;-1.6137,.202,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;.8796,-6.7658,0;1.6217,-7.436,0;.9155,-7.472,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3012,1.752,0;3.8008,-2.3186,0;5.2857,1.3684,0;

Duplicates CHEMBL5192836_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p0.sdf

Formula	C₂₈H₃₀N₂O₃
MW	442.56
InChIKey	OXXQPGWECWUPTQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	6.2005
PSA	63.49
MR	132.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.1199
PM7_Total_Energy_ev	-5101.53939
PM7_Electronic_Energy_ev	-47170.79273
PM7_Dipole_Debye	3.59578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	468.8
PM7_COSMO_Volue_cubic_ang	559.93
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.617526099426386
OPENEYE_Name	1-benzyl-6-isopropyl-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILES	c1ccc(cc1)Cn2c3cc(ccc3c(c2C(=O)O)CNCc4cccc(c4)OC)C(C)C
Canonical_SMILES	COc1cccc(c1)CNCc1c(C(=O)O)n(c2c1ccc(c2)C(C)C)Cc1ccccc1
InChI	1/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)
AuxInfo	1/1/N:22,23,24,1,2,3,4,6,7,8,10,9,5,12,11,26,27,25,28,14,16,15,19,13,17,18,20,21,30,29,31,32,33/E:(1,2)(5,6)(8,9)(31,32)/F:22,23,24,1,2,3,4,6,7,8,10,9,5,12,11,26,27,25,28,14,16,15,19,13,17,18,20,21,30,29,32,31,33/E:(1,2)(5,6)(8,9)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s9d11;s8d12;s13;s11d13;d10s12;d17;s20;;;;s14;s16;s17;s15s22s23;s18s20s25;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s32;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;.3225,-4.2345,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;.9949,-3.4943,0;;.6317,-5.191,0;.868,1.5138,0;2.2826,-4.6573,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;1.6133,-5.4073,0;3.2858,.5023,0;4.2858,.5024,0;-1.3649,.6357,0;-.3701,2.3707,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;-.8675,1.5032,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;1.9209,-6.3588,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;-.1662,-4.1291,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;.8411,-3.0186,0;-.4327,-.2506,0;.2955,-5.5611,0;.868,2.0138,0;2.7718,-4.7606,0;-.9312,.387,0;-1.7987,.8845,0;-1.6137,.202,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;.8796,-6.7658,0;1.6217,-7.436,0;.9155,-7.472,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3012,1.752,0;3.8008,-2.3186,0;5.2857,1.3684,0;
Duplicates	CHEMBL5192836_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p0.sdf