CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15921 (12659)

Formula C₃₅H₅₃NO₃

MW 535.81

InChIKey MSCCTZZBYHQMQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.69

logP 9.7488

PSA 48.42

MR 166.444

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.08824

PM7_Total_Energy_ev -6088.88138

PM7_Electronic_Energy_ev -72232.22407

PM7_Dipole_Debye 1.86951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 527.54

PM7_COSMO_Volue_cubic_ang 760.49

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.901077500327697

OPENEYE_Name [(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)Oc2c(c3c(c(c2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C

Canonical_SMILES C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1cccnc1)C)CCC[C@@H](CCCC(C)C)C

InChI 1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3

InChI_3D 1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1

AuxInfo 1/0/N:20,21,23,22,18,17,16,19,26,27,25,1,29,30,32,31,28,2,13,24,14,3,4,33,35,34,9,8,7,5,6,11,10,12,15,36,37,39,38/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s8;s6d8;s7d9;s5;s6;s13;s14;s7;s8;s9;s15;;;;;s15;s24;;;s25;s26;s26;s27;s27;s20s21s29;s22s28s31;s23s30s32;d3s4;d12;s10s15;s11s12;s1;s2;s3;s4;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9816,-1.8798,0;4.1136,-1.3832,0;4.1136,-3.3948,0;3.2456,-2.8867,0;4.983,-2.8867,0;3.2456,-1.881,0;1.7328,-.0038,0;5.8482,-1.3778,0;6.7217,-1.8774,0;6.723,-2.8844,0;4.1131,-.3832,0;4.1133,-4.3948,0;2.3781,-3.384,0;7.326,-4.5272,0;7.7434,1.3608,0;6.5834,2.1696,0;11.5748,-3.0347,0;11.6813,2.0632,0;8.4458,-2.5771,0;9.4303,-2.4015,0;9.5368,2.6964,0;11.048,-.0813,0;10.4148,-2.2259,0;8.5523,2.5208,0;10.5212,2.872,0;11.2236,-1.0658,0;10.8724,.9031,0;7.5678,2.3452,0;11.3992,-2.0503,0;10.6968,1.8876,0;0,2.0104,0;2.5995,.495,0;5.8508,-3.3919,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1684,-.9937,0;5.5259,-.9955,0;7.2143,-1.9631,0;6.8913,-1.407,0;4.6131,-.3829,0;3.6131,-.3834,0;4.1129,.1168,0;3.6133,-4.3946,0;4.6133,-4.3949,0;4.1131,-4.8948,0;2.1294,-2.9503,0;1.9443,-3.6327,0;2.6268,-3.8178,0;6.8566,-4.6995,0;7.7953,-4.355,0;7.4982,-4.9966,0;8.2357,1.4486,0;7.2512,1.273,0;7.8312,.8685,0;6.6712,1.6774,0;6.4956,2.6619,0;6.0911,2.0818,0;11.0826,-3.1225,0;12.067,-2.9469,0;11.6626,-3.527,0;11.7691,1.5709,0;11.5935,2.5554,0;12.1735,2.151,0;8.5336,-3.0693,0;8.358,-2.0848,0;9.3425,-1.9092,0;9.5181,-2.8937,0;9.6246,2.2042,0;9.449,3.1887,0;11.5402,.0065,0;10.5558,-.1691,0;10.5025,-2.7181,0;10.327,-1.7336,0;8.6401,2.0286,0;8.4645,3.0131,0;11.0134,2.9598,0;10.4334,3.3643,0;10.7314,-1.1536,0;11.7158,-.978,0;11.3646,.9909,0;10.3802,.8153,0;7.48,2.8375,0;11.8914,-1.9625,0;10.2046,1.7998,0;

Duplicates DB15921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15921.sdf

Formula	C₃₅H₅₃NO₃
MW	535.81
InChIKey	MSCCTZZBYHQMQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.69
logP	9.7488
PSA	48.42
MR	166.444
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.08824
PM7_Total_Energy_ev	-6088.88138
PM7_Electronic_Energy_ev	-72232.22407
PM7_Dipole_Debye	1.86951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	527.54
PM7_COSMO_Volue_cubic_ang	760.49
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.901077500327697
OPENEYE_Name	[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)Oc2c(c3c(c(c2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C
Canonical_SMILES	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1cccnc1)C)CCC[C@@H](CCCC(C)C)C
InChI	1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3
InChI_3D	1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
AuxInfo	1/0/N:20,21,23,22,18,17,16,19,26,27,25,1,29,30,32,31,28,2,13,24,14,3,4,33,35,34,9,8,7,5,6,11,10,12,15,36,37,39,38/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s8;s6d8;s7d9;s5;s6;s13;s14;s7;s8;s9;s15;;;;;s15;s24;;;s25;s26;s26;s27;s27;s20s21s29;s22s28s31;s23s30s32;d3s4;d12;s10s15;s11s12;s1;s2;s3;s4;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9816,-1.8798,0;4.1136,-1.3832,0;4.1136,-3.3948,0;3.2456,-2.8867,0;4.983,-2.8867,0;3.2456,-1.881,0;1.7328,-.0038,0;5.8482,-1.3778,0;6.7217,-1.8774,0;6.723,-2.8844,0;4.1131,-.3832,0;4.1133,-4.3948,0;2.3781,-3.384,0;7.326,-4.5272,0;7.7434,1.3608,0;6.5834,2.1696,0;11.5748,-3.0347,0;11.6813,2.0632,0;8.4458,-2.5771,0;9.4303,-2.4015,0;9.5368,2.6964,0;11.048,-.0813,0;10.4148,-2.2259,0;8.5523,2.5208,0;10.5212,2.872,0;11.2236,-1.0658,0;10.8724,.9031,0;7.5678,2.3452,0;11.3992,-2.0503,0;10.6968,1.8876,0;0,2.0104,0;2.5995,.495,0;5.8508,-3.3919,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1684,-.9937,0;5.5259,-.9955,0;7.2143,-1.9631,0;6.8913,-1.407,0;4.6131,-.3829,0;3.6131,-.3834,0;4.1129,.1168,0;3.6133,-4.3946,0;4.6133,-4.3949,0;4.1131,-4.8948,0;2.1294,-2.9503,0;1.9443,-3.6327,0;2.6268,-3.8178,0;6.8566,-4.6995,0;7.7953,-4.355,0;7.4982,-4.9966,0;8.2357,1.4486,0;7.2512,1.273,0;7.8312,.8685,0;6.6712,1.6774,0;6.4956,2.6619,0;6.0911,2.0818,0;11.0826,-3.1225,0;12.067,-2.9469,0;11.6626,-3.527,0;11.7691,1.5709,0;11.5935,2.5554,0;12.1735,2.151,0;8.5336,-3.0693,0;8.358,-2.0848,0;9.3425,-1.9092,0;9.5181,-2.8937,0;9.6246,2.2042,0;9.449,3.1887,0;11.5402,.0065,0;10.5558,-.1691,0;10.5025,-2.7181,0;10.327,-1.7336,0;8.6401,2.0286,0;8.4645,3.0131,0;11.0134,2.9598,0;10.4334,3.3643,0;10.7314,-1.1536,0;11.7158,-.978,0;11.3646,.9909,0;10.3802,.8153,0;7.48,2.8375,0;11.8914,-1.9625,0;10.2046,1.7998,0;
Duplicates	DB15921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15921.sdf