CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186641_m1_p0 (2528502)

Formula C₂₅H₃₉N₃O₄

MW 445.6

InChIKey UMOZGYYAZITEJO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.0706

PSA 113.68

MR 125.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.29245

PM7_Total_Energy_ev -5338.50775

PM7_Electronic_Energy_ev -54268.56

PM7_Dipole_Debye 4.48946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 416.2

PM7_COSMO_Volue_cubic_ang 579.89

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 2.155711961961962

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(4-aminobutylamino)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)OC(=O)NCCCNCCCCN

Canonical_SMILES NCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O

InChI 1/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/f/h28-29H

InChI_3D 1S/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/t21-,24-,25+/m1/s1

AuxInfo 1/1/N:17,18,19,20,11,21,1,9,2,10,12,13,22,23,25,24,3,4,6,5,14,7,8,15,16,26,28,27,29,31,30,32/E:(29,30)/F:17,18,19,20,11,21,1,9,2,10,12,13,22,23,25,24,3,4,6,5,14,7,8,15,16,26,28,27,31,29,30,32/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;;s19;s20;s21;s21;s22;s8s24;s23s25;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-7.0301,-5.1546,0;-6.5244,-4.2919,0;-3.5132,-2.5795,0;-7.5357,-6.0174,0;-6.0188,-3.4292,0;-2.5132,-2.5861,0;-4.5131,-2.573,0;-8.0414,-6.8801,0;-1.5132,-2.5926,0;-5.5131,-2.5664,0;6.3603,2.4323,0;-1.5019,-.8606,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-7.4615,-4.9018,0;-6.5987,-5.4075,0;-6.0931,-4.5447,0;-6.9558,-4.0391,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;-7.9671,-5.7645,0;-7.1044,-6.2702,0;-5.5874,-3.682,0;-6.4501,-3.1763,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;-4.5099,-2.073,0;-4.5164,-3.073,0;-8.5414,-6.8768,0;-7.7942,-7.3147,0;-1.266,-3.0273,0;-5.7603,-2.1318,0;7.419,.9732,0;

Duplicates CHEMBL5186641_m1_p0;CHEMBL5221960_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p0.sdf

Formula	C₂₅H₃₉N₃O₄
MW	445.6
InChIKey	UMOZGYYAZITEJO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.0706
PSA	113.68
MR	125.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.29245
PM7_Total_Energy_ev	-5338.50775
PM7_Electronic_Energy_ev	-54268.56
PM7_Dipole_Debye	4.48946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	416.2
PM7_COSMO_Volue_cubic_ang	579.89
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	2.155711961961962
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(4-aminobutylamino)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)OC(=O)NCCCNCCCCN
Canonical_SMILES	NCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/f/h28-29H
InChI_3D	1S/C25H39N3O4/c1-24-11-5-12-25(2,22(29)30)21(24)10-8-18-7-9-19(17-20(18)24)32-23(31)28-16-6-15-27-14-4-3-13-26/h7,9,17,21,27H,3-6,8,10-16,26H2,1-2H3,(H,28,31)(H,29,30)/t21-,24-,25+/m1/s1
AuxInfo	1/1/N:17,18,19,20,11,21,1,9,2,10,12,13,22,23,25,24,3,4,6,5,14,7,8,15,16,26,28,27,29,31,30,32/E:(29,30)/F:17,18,19,20,11,21,1,9,2,10,12,13,22,23,25,24,3,4,6,5,14,7,8,15,16,26,28,27,31,29,30,32/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;;s19;s20;s21;s21;s22;s8s24;s23s25;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-7.0301,-5.1546,0;-6.5244,-4.2919,0;-3.5132,-2.5795,0;-7.5357,-6.0174,0;-6.0188,-3.4292,0;-2.5132,-2.5861,0;-4.5131,-2.573,0;-8.0414,-6.8801,0;-1.5132,-2.5926,0;-5.5131,-2.5664,0;6.3603,2.4323,0;-1.5019,-.8606,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-7.4615,-4.9018,0;-6.5987,-5.4075,0;-6.0931,-4.5447,0;-6.9558,-4.0391,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;-7.9671,-5.7645,0;-7.1044,-6.2702,0;-5.5874,-3.682,0;-6.4501,-3.1763,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;-4.5099,-2.073,0;-4.5164,-3.073,0;-8.5414,-6.8768,0;-7.7942,-7.3147,0;-1.266,-3.0273,0;-5.7603,-2.1318,0;7.419,.9732,0;
Duplicates	CHEMBL5186641_m1_p0;CHEMBL5221960_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186641_m1_p0.sdf