CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04852 (5194)

Formula C₃₅H₃₇N₃O₂

MW 531.7

InChIKey AMNXBQPRODZJQR-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.73

logP 7.3691

PSA 67.15

MR 162.879

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.22302

PM7_Total_Energy_ev -5947.62245

PM7_Electronic_Energy_ev -66532.34928

PM7_Dipole_Debye 3.0749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 490.94

PM7_COSMO_Volue_cubic_ang 695.22

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.2548630871235593

OPENEYE_Name (2~{S})-2-cyclopentyl-2-[3-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-~{N}-[(1~{R})-2-hydroxy-1-phenyl-ethyl]acetamide

SMILES c1ccc(cc1)C(CO)NC(=O)C(c2cccc(c2)Cn3c4ccccc4c5c3nc(cc5C)C)C6CCCC6

Canonical_SMILES OC[C@@H](c1ccccc1)NC(=O)[C@H](c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1

InChI 1/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/f/h37H

InChI_3D 1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1

AuxInfo 1/1/N:30,31,1,3,4,25,26,2,5,6,10,8,9,27,28,11,7,12,14,13,32,33,20,22,18,17,29,19,15,35,21,16,34,23,24,36,38,37,40,39/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;;d7;s15;d8s9;s10d13;d11s13;d14s16;d12s15;s14;d16;;;s25;s25;s26;s27s28;s20;s22;s18;;s19s24s29;s17s33;d22s23;s21s23s32;s24s35;d24;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s38;s40;/rC:-2.4911,11.3852,0;-.3205,-.9605,0;-2.9911,10.5192,0;-1.491,11.3909,0;;-3.3513,4.6479,0;-1.3124,-1.1604,0;-2.4861,9.6501,0;-.986,10.5218,0;-3.3456,3.6479,0;-2.4822,5.153,0;-.6715,.7607,0;-1.6105,3.6529,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.4809,9.647,0;-2.4796,3.1478,0;-1.6074,4.658,0;-3.6518,-1.1492,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-.5967,6.4019,0;2.8218,5.6114,0;3.0289,6.5914,0;1.8262,5.5033,0;2.1575,7.091,0;1.4188,6.4166,0;-3.3459,-2.1013,0;-5.9203,.2397,0;-2.4782,2.1478,0;.263,8.6364,0;-.0943,5.5373,0;-.6016,8.1339,0;-4.2648,.7681,0;-2.4768,1.1478,0;-.0992,7.2693,0;-1.5967,6.3991,0;1.1276,9.1388,0;-2.7423,11.8175,0;.0106,-1.3351,0;-3.4911,10.5185,0;-1.2429,11.825,0;.49,.0996,0;-3.7854,4.896,0;-1.4713,-1.6345,0;-2.7361,9.2171,0;-.486,10.5247,0;-3.7779,3.3967,0;-2.4851,5.6529,0;-.5139,1.2352,0;-1.1775,3.4028,0;-4.9736,-1.3026,0;3.3192,5.5601,0;2.8231,5.1114,0;3.2311,7.0487,0;3.5047,6.4378,0;1.9315,5.0145,0;1.351,5.348,0;1.784,7.4234,0;2.4496,7.4967,0;1.1229,6.8196,0;-2.8699,-1.9483,0;-3.822,-2.2542,0;-3.193,-2.5773,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-1.9782,2.1485,0;-2.9782,2.1471,0;.0117,9.0687,0;.5142,8.2041,0;.1569,5.105,0;-1.034,7.8827,0;.4008,7.2707,0;1.1262,9.6388,0;

Duplicates DB04852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04852.sdf

Formula	C₃₅H₃₇N₃O₂
MW	531.7
InChIKey	AMNXBQPRODZJQR-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.73
logP	7.3691
PSA	67.15
MR	162.879
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.22302
PM7_Total_Energy_ev	-5947.62245
PM7_Electronic_Energy_ev	-66532.34928
PM7_Dipole_Debye	3.0749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	490.94
PM7_COSMO_Volue_cubic_ang	695.22
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.2548630871235593
OPENEYE_Name	(2~{S})-2-cyclopentyl-2-[3-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-~{N}-[(1~{R})-2-hydroxy-1-phenyl-ethyl]acetamide
SMILES	c1ccc(cc1)C(CO)NC(=O)C(c2cccc(c2)Cn3c4ccccc4c5c3nc(cc5C)C)C6CCCC6
Canonical_SMILES	OC[C@@H](c1ccccc1)NC(=O)[C@H](c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1
InChI	1/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/f/h37H
InChI_3D	1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1
AuxInfo	1/1/N:30,31,1,3,4,25,26,2,5,6,10,8,9,27,28,11,7,12,14,13,32,33,20,22,18,17,29,19,15,35,21,16,34,23,24,36,38,37,40,39/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s6;s5;;;d7;s15;d8s9;s10d13;d11s13;d14s16;d12s15;s14;d16;;;s25;s25;s26;s27s28;s20;s22;s18;;s19s24s29;s17s33;d22s23;s21s23s32;s24s35;d24;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s38;s40;/rC:-2.4911,11.3852,0;-.3205,-.9605,0;-2.9911,10.5192,0;-1.491,11.3909,0;;-3.3513,4.6479,0;-1.3124,-1.1604,0;-2.4861,9.6501,0;-.986,10.5218,0;-3.3456,3.6479,0;-2.4822,5.153,0;-.6715,.7607,0;-1.6105,3.6529,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.4809,9.647,0;-2.4796,3.1478,0;-1.6074,4.658,0;-3.6518,-1.1492,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-.5967,6.4019,0;2.8218,5.6114,0;3.0289,6.5914,0;1.8262,5.5033,0;2.1575,7.091,0;1.4188,6.4166,0;-3.3459,-2.1013,0;-5.9203,.2397,0;-2.4782,2.1478,0;.263,8.6364,0;-.0943,5.5373,0;-.6016,8.1339,0;-4.2648,.7681,0;-2.4768,1.1478,0;-.0992,7.2693,0;-1.5967,6.3991,0;1.1276,9.1388,0;-2.7423,11.8175,0;.0106,-1.3351,0;-3.4911,10.5185,0;-1.2429,11.825,0;.49,.0996,0;-3.7854,4.896,0;-1.4713,-1.6345,0;-2.7361,9.2171,0;-.486,10.5247,0;-3.7779,3.3967,0;-2.4851,5.6529,0;-.5139,1.2352,0;-1.1775,3.4028,0;-4.9736,-1.3026,0;3.3192,5.5601,0;2.8231,5.1114,0;3.2311,7.0487,0;3.5047,6.4378,0;1.9315,5.0145,0;1.351,5.348,0;1.784,7.4234,0;2.4496,7.4967,0;1.1229,6.8196,0;-2.8699,-1.9483,0;-3.822,-2.2542,0;-3.193,-2.5773,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-1.9782,2.1485,0;-2.9782,2.1471,0;.0117,9.0687,0;.5142,8.2041,0;.1569,5.105,0;-1.034,7.8827,0;.4008,7.2707,0;1.1262,9.6388,0;
Duplicates	DB04852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04852.sdf